LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.66607 5.66607 5.66607 Created orthogonal box = (0 0 0) to (6.9395 4.00652 189.736) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.25266 8.01304 9.81393 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 = 16.682 ghost atom cutoff = 16.682 binsize = 8.341, bins = 1 1 23 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) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2191.0603 -2191.0603 59866.888 -4725.0919 -4725.0919 189050.85 -2191.0603 0 100 -2224.7394 -2224.7394 727.97543 473.29182 1987.4378 -276.80332 -2224.7394 0 200 -2225.053 -2225.053 107.5984 258.35892 -133.84491 198.28119 -2225.053 0 300 -2225.1053 -2225.1053 49.920508 267.41605 177.92291 -295.57743 -2225.1053 0 400 -2225.1332 -2225.1332 13.396035 19.337864 6.9355868 13.914654 -2225.1332 0 500 -2225.1334 -2225.1334 -5.8134526 -2.8679687 -1.6814982 -12.890891 -2225.1334 0 600 -2225.1334 -2225.1334 -0.031313753 -2.2410944 2.8804158 -0.73326268 -2225.1334 0 700 -2226.1797 -2226.1797 -3178.6919 -3680.0046 1937.6121 -7793.6833 -2226.1797 0 800 -2231.0485 -2231.0485 -231.67952 -1477.0672 -57.460395 839.48901 -2231.0485 0 900 -2231.7227 -2231.7227 2881.6081 2972.9401 4610.3555 1061.5287 -2231.7227 0 1000 -2232.5243 -2232.5243 1470.6966 4032.164 1308.9597 -929.03381 -2232.5243 0 1100 -2232.7715 -2232.7715 256.30237 -31.643999 580.75514 219.79596 -2232.7715 0 1200 -2232.8594 -2232.8594 607.16304 55.037737 1235.0904 531.36094 -2232.8594 0 1300 -2232.9288 -2232.9288 802.54903 682.17636 -800.07208 2525.5428 -2232.9288 0 1400 -2233.2203 -2233.2203 -11.679977 -40.780351 8.0563658 -2.3159452 -2233.2203 0 1500 -2233.2248 -2233.2248 55.203968 251.28459 24.603773 -110.27646 -2233.2248 0 1600 -2233.2311 -2233.2311 83.113761 -27.873327 184.51209 92.702525 -2233.2311 0 1700 -2233.2314 -2233.2314 -12.817232 33.911514 -28.115475 -44.247734 -2233.2314 0 1800 -2233.2315 -2233.2315 -12.746714 -21.713212 -4.5073716 -12.019559 -2233.2315 0 1900 -2233.2315 -2233.2315 7.0902144 12.991678 6.8968379 1.3821273 -2233.2315 0 2000 -2233.2315 -2233.2315 -0.60346954 -0.66635026 2.1127523 -3.2568107 -2233.2315 0 2100 -2233.2315 -2233.2315 -8.2688297 -11.47054 -3.4117701 -9.9241791 -2233.2315 0 2200 -2233.2315 -2233.2315 1.428064 3.3517065 0.4500524 0.48243313 -2233.2315 0 2300 -2233.2315 -2233.2315 -0.88119943 -0.36786155 -2.4061076 0.13037085 -2233.2315 0 2400 -2233.2315 -2233.2315 1.2017792 2.5475078 1.09362 -0.035790246 -2233.2315 0 2500 -2233.2315 -2233.2315 0.16207011 0.12410394 0.14944866 0.21265773 -2233.2315 0 2600 -2233.2315 -2233.2315 -0.2918694 -0.52533194 -0.37312305 0.022846784 -2233.2315 0 2700 -2233.2315 -2233.2315 -0.11000987 -0.30677793 0.20420743 -0.22745912 -2233.2315 0 2800 -2233.2315 -2233.2315 0.24420591 0.25927417 0.25881379 0.21452978 -2233.2315 0 2900 -2233.2315 -2233.2315 0.033184028 0.054990665 0.19434812 -0.14978671 -2233.2315 0 3000 -2233.2315 -2233.2315 -0.030895856 -0.028851307 -0.069184557 0.0053482983 -2233.2315 0 3100 -2233.2315 -2233.2315 0.10395319 0.06181937 0.14070596 0.10933423 -2233.2315 0 3200 -2233.2315 -2233.2315 0.097951574 0.086339327 0.065287298 0.1422281 -2233.2315 0 3300 -2233.2315 -2233.2315 0.031186152 0.070714313 -0.0008067886 0.023650931 -2233.2315 0 3400 -2233.2315 -2233.2315 0.0033501236 -0.0026074527 0.0056420408 0.0070157827 -2233.2315 0 3500 -2233.2315 -2233.2315 0.00089164315 -0.00020024324 0.0028071088 6.8063888e-05 -2233.2315 0 3600 -2233.2315 -2233.2315 5.6671632e-05 0.0064193651 0.0033347256 -0.0095840758 -2233.2315 0 3700 -2233.2315 -2233.2315 -0.00012060903 -2.6760023e-05 -0.00011455941 -0.00022050767 -2233.2315 0 3800 -2233.2315 -2233.2315 -5.4001598e-05 -9.0608676e-05 -3.3165756e-05 -3.8230361e-05 -2233.2315 0 3900 -2233.2315 -2233.2315 2.3476356e-06 2.2769513e-06 2.5347526e-06 2.2312027e-06 -2233.2315 0 4000 -2233.2315 -2233.2315 -7.0778992e-08 -1.5821033e-07 -2.367713e-06 2.3135863e-06 -2233.2315 0 4079 -2233.2315 -2233.2315 7.3227736e-08 1.5707364e-07 6.5436509e-08 -2.8269428e-09 -2233.2315 0 Loop time of 14.7295 on 1 procs for 4079 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 = -2191.06029359 -2233.23152334 -2233.23152334 Force two-norm initial, final = 651.222 7.69254e-10 Force max component initial, final = 622.462 5.18406e-10 Final line search alpha, max atom move = 1 5.18406e-10 Iterations, force evaluations = 4079 8150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9203 | 8.9203 | 8.9203 | 0.0 | 60.56 Neigh | 3.8312 | 3.8312 | 3.8312 | 0.0 | 26.01 Comm | 0.60199 | 0.60199 | 0.60199 | 0.0 | 4.09 Output | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.375 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7530 ave 7530 max 7530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 1942 Dangerous builds = 1297 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 4079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4079 -2190.8117 -2190.8117 59561.923 12423.223 -21373.787 187636.33 -2190.8117 0 4100 -2222.4354 -2222.4354 6207.8302 -13625.798 15596.634 16652.654 -2222.4354 0 4200 -2224.2146 -2224.2146 532.59207 518.97806 2855.2577 -1776.4596 -2224.2146 0 4300 -2224.3527 -2224.3527 -78.581723 382.71987 -328.63609 -289.82894 -2224.3527 0 4400 -2224.463 -2224.463 825.84308 354.26736 95.837269 2027.4246 -2224.463 0 4500 -2227.3745 -2227.3745 5068.3715 5116.8391 9447.8691 640.40634 -2227.3745 0 4600 -2231.1419 -2231.1419 358.54377 933.70345 -452.82962 594.75746 -2231.1419 0 4700 -2232.3397 -2232.3397 -604.60679 -1633.4156 -922.70763 742.30281 -2232.3397 0 4800 -2233.0871 -2233.0871 292.50468 138.81962 208.94433 529.75008 -2233.0871 0 4900 -2233.2892 -2233.2892 -499.77536 -423.8187 280.90331 -1356.4107 -2233.2892 0 5000 -2233.5073 -2233.5073 -370.37853 -352.5923 8.3663529 -766.90965 -2233.5073 0 5100 -2233.5898 -2233.5898 -36.767409 388.3134 -251.42486 -247.19077 -2233.5898 0 5200 -2233.6919 -2233.6919 -110.26843 -534.39026 115.76398 87.820981 -2233.6919 0 5300 -2233.7133 -2233.7133 191.93645 185.08122 -218.85116 609.57929 -2233.7133 0 5400 -2233.7198 -2233.7198 -6.8066098 -108.78106 -8.6183567 96.979589 -2233.7198 0 5500 -2233.7242 -2233.7242 -179.21332 -224.43804 -44.481067 -268.72085 -2233.7242 0 5600 -2233.7294 -2233.7294 -64.996042 -314.0103 -84.269169 203.29134 -2233.7294 0 5700 -2233.7322 -2233.7322 -7.953339 25.701864 -122.42048 72.858601 -2233.7322 0 5800 -2233.7347 -2233.7347 29.957706 63.182964 36.712175 -10.022022 -2233.7347 0 5900 -2233.7355 -2233.7355 9.3454301 17.457287 8.2606384 2.3183647 -2233.7355 0 6000 -2233.7358 -2233.7358 -88.002568 -158.41629 -122.87459 17.283176 -2233.7358 0 6100 -2233.736 -2233.736 1.2017956 1.0575201 0.98145834 1.5664084 -2233.736 0 6200 -2233.736 -2233.736 1.863937 6.9884159 1.7716518 -3.1682567 -2233.736 0 6300 -2233.736 -2233.736 -0.1513743 -3.0435104 -1.0304396 3.6198271 -2233.736 0 6400 -2233.736 -2233.736 -0.30638104 -1.5407694 0.90604203 -0.2844157 -2233.736 0 6500 -2233.736 -2233.736 -1.3781897 -3.2839713 -0.32408126 -0.52651651 -2233.736 0 6600 -2233.736 -2233.736 0.12142272 0.232178 0.14958474 -0.017494566 -2233.736 0 6700 -2233.736 -2233.736 -0.60453318 -0.58152907 -0.6479855 -0.58408496 -2233.736 0 6800 -2233.736 -2233.736 0.60901561 0.64802004 0.6770523 0.50197449 -2233.736 0 6900 -2233.736 -2233.736 0.23101362 0.5771891 -0.45864318 0.57449495 -2233.736 0 7000 -2233.736 -2233.736 -0.0058275174 -0.065350725 -0.038449021 0.086317194 -2233.736 0 7100 -2233.736 -2233.736 0.083221755 -0.20957248 0.2215533 0.23768445 -2233.736 0 7200 -2233.736 -2233.736 0.053922963 0.060413033 0.01456964 0.086786215 -2233.736 0 7300 -2233.736 -2233.736 0.014088911 0.015672073 0.016412791 0.010181869 -2233.736 0 7371 -2233.736 -2233.736 -0.0082538515 0.065171703 -0.055342412 -0.034590846 -2233.736 0 Loop time of 12.4359 on 1 procs for 3292 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2190.81174649 -2233.73597687 -2233.73597687 Force two-norm initial, final = 650.802 0.000308723 Force max component initial, final = 617.89 0.000214105 Final line search alpha, max atom move = 1 0.000214105 Iterations, force evaluations = 3292 6581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3686 | 7.3686 | 7.3686 | 0.0 | 59.25 Neigh | 3.5685 | 3.5685 | 3.5685 | 0.0 | 28.69 Comm | 0.54064 | 0.54064 | 0.54064 | 0.0 | 4.35 Output | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9573 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 Neighbor list builds = 1934 Dangerous builds = 1307 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7371 -2233.736 -2233.736 -0.0082538517 0.065171702 -0.055342412 -0.034590846 -2233.736 0 7400 -2233.736 -2233.736 -0.0022533418 -0.0025125225 -0.0017460258 -0.0025014773 -2233.736 0 7500 -2233.736 -2233.736 2.0378884e-05 -1.2985835e-06 3.1588117e-05 3.0847119e-05 -2233.736 0 7592 -2233.736 -2233.736 8.6240983e-06 7.4173434e-05 -2.1948535e-05 -2.6352605e-05 -2233.736 0 Loop time of 0.383699 on 1 procs for 221 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 = -2233.73597687 -2233.73597687 -2233.73597687 Force two-norm initial, final = 0.00030709 2.69441e-07 Force max component initial, final = 0.000214585 2.44225e-07 Final line search alpha, max atom move = 1 2.44225e-07 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33944 | 0.33944 | 0.33944 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011023 | 0.011023 | 0.011023 | 0.0 | 2.87 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.05 Other | | 0.033 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7592 -2233.4883 -2233.4883 369.61202 -1873.3488 2004.8648 977.32011 -2233.4883 0 7600 -2233.4925 -2233.4925 -38.101054 146.02902 -309.12531 48.793128 -2233.4925 0 7700 -2233.4937 -2233.4937 -5.3410994 -29.593033 -0.33886932 13.908604 -2233.4937 0 7800 -2233.4937 -2233.4937 1.0708481 2.6311752 -6.601212 7.1825809 -2233.4937 0 7900 -2233.4937 -2233.4937 -0.29726914 -0.30941764 -0.29450621 -0.28788357 -2233.4937 0 8000 -2233.4937 -2233.4937 0.35929909 0.40264788 0.39619293 0.27905646 -2233.4937 0 8100 -2233.4937 -2233.4937 0.0063162219 -0.00043090572 0.0075709983 0.011808573 -2233.4937 0 8181 -2233.4937 -2233.4937 -0.0018514246 -0.001793852 -0.0042136999 0.00045327827 -2233.4937 0 Loop time of 2.23066 on 1 procs for 589 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 = -2233.48829142 -2233.49367956 -2233.49367956 Force two-norm initial, final = 9.61573 1.52065e-05 Force max component initial, final = 6.60125 1.38714e-05 Final line search alpha, max atom move = 1 1.38714e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4863 | 1.4863 | 1.4863 | 0.0 | 66.63 Neigh | 0.36513 | 0.36513 | 0.36513 | 0.0 | 16.37 Comm | 0.10603 | 0.10603 | 0.10603 | 0.0 | 4.75 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.03 Other | | 0.2724 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 205 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8181 -2232.8772 -2232.8772 934.8579 -1652.8251 2022.6751 2434.7238 -2232.8772 0 8200 -2232.8975 -2232.8975 -218.62371 -61.305419 -679.63191 85.066184 -2232.8975 0 8300 -2232.9005 -2232.9005 12.575379 -9.2008416 40.614217 6.3127619 -2232.9005 0 8400 -2232.9007 -2232.9007 -1.0487241 0.0016902366 -3.5352891 0.38742639 -2232.9007 0 8500 -2232.9007 -2232.9007 -0.76522927 -0.46745815 -0.28537901 -1.5428506 -2232.9007 0 8600 -2232.9007 -2232.9007 0.20186602 0.25806435 0.17531733 0.1722164 -2232.9007 0 8700 -2232.9007 -2232.9007 -1.3316299 -0.68294263 -3.1280033 -0.1839437 -2232.9007 0 8800 -2232.9007 -2232.9007 0.017486398 0.029618401 0.014934185 0.0079066068 -2232.9007 0 8807 -2232.9007 -2232.9007 -0.030549014 -0.012793781 -0.015464454 -0.063388807 -2232.9007 0 Loop time of 2.45226 on 1 procs for 626 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 = -2232.87716168 -2232.90066884 -2232.90066884 Force two-norm initial, final = 11.8846 0.000277016 Force max component initial, final = 8.01714 0.000208719 Final line search alpha, max atom move = 1 0.000208719 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6137 | 1.6137 | 1.6137 | 0.0 | 65.80 Neigh | 0.57361 | 0.57361 | 0.57361 | 0.0 | 23.39 Comm | 0.091453 | 0.091453 | 0.091453 | 0.0 | 3.73 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.03 Other | | 0.1726 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 Neighbor list builds = 278 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8807 -2232.1182 -2232.1182 1238.3037 -1339.9405 1883.7706 3171.0811 -2232.1182 0 8900 -2232.1545 -2232.1545 -76.484157 -158.30517 9.4419364 -80.589238 -2232.1545 0 9000 -2232.1551 -2232.1551 1.8330295 -2.4384859 9.5342765 -1.596702 -2232.1551 0 9100 -2232.1552 -2232.1552 0.29512302 0.68403903 0.4638132 -0.26248316 -2232.1552 0 9200 -2232.1552 -2232.1552 0.68190833 0.2003673 -0.65763019 2.5029879 -2232.1552 0 9300 -2232.1552 -2232.1552 -0.30122997 -0.21382182 -0.45067429 -0.23919379 -2232.1552 0 9400 -2232.1552 -2232.1552 0.34738626 0.23318207 0.57539904 0.23357768 -2232.1552 0 9500 -2232.1552 -2232.1552 -0.037495299 0.063518626 -0.17376675 -0.0022377685 -2232.1552 0 9600 -2232.1552 -2232.1552 -0.040048017 -0.19182583 -0.011519736 0.083201517 -2232.1552 0 9700 -2232.1552 -2232.1552 0.0018030711 -0.0053929879 0.0050145112 0.00578769 -2232.1552 0 9798 -2232.1552 -2232.1552 -0.0026189365 -0.0023962587 -0.0047765975 -0.00068395345 -2232.1552 0 Loop time of 3.1157 on 1 procs for 991 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 = -2232.11815791 -2232.15516236 -2232.15516236 Force two-norm initial, final = 13.111 1.96416e-05 Force max component initial, final = 10.4436 1.57325e-05 Final line search alpha, max atom move = 1 1.57325e-05 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1587 | 2.1587 | 2.1587 | 0.0 | 69.28 Neigh | 0.4641 | 0.4641 | 0.4641 | 0.0 | 14.90 Comm | 0.1766 | 0.1766 | 0.1766 | 0.0 | 5.67 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.04 Other | | 0.3149 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 Neighbor list builds = 326 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9798 -2231.3718 -2231.3718 1241.6723 -1105.8181 1572.613 3258.222 -2231.3718 0 9800 -2231.3744 -2231.3744 -87.641398 168.49312 27.535916 -458.95323 -2231.3744 0 9900 -2231.4086 -2231.4086 -85.684617 -17.628593 -102.30816 -137.1171 -2231.4086 0 10000 -2231.4089 -2231.4089 -2.6088158 -4.4970024 -1.9230714 -1.4063737 -2231.4089 0 10100 -2231.4089 -2231.4089 -4.4333695 -0.39514578 -1.0159182 -11.889045 -2231.4089 0 10200 -2231.4089 -2231.4089 -0.60265407 -0.9370159 -0.6328723 -0.23807401 -2231.4089 0 10300 -2231.4089 -2231.4089 -0.0024431515 0.013744841 -0.0013651164 -0.019709179 -2231.4089 0 10400 -2231.4089 -2231.4089 0.010017016 0.0031505818 0.0089372691 0.017963196 -2231.4089 0 10500 -2231.4089 -2231.4089 0.00066976176 0.00047723316 0.00052777224 0.0010042799 -2231.4089 0 10553 -2231.4089 -2231.4089 -3.4303233e-07 8.6576265e-05 4.5485902e-05 -0.00013309126 -2231.4089 0 Loop time of 2.30421 on 1 procs for 755 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.37176684 -2231.40894878 -2231.40894878 Force two-norm initial, final = 12.6583 5.66443e-07 Force max component initial, final = 10.733 4.38397e-07 Final line search alpha, max atom move = 1 4.38397e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4769 | 1.4769 | 1.4769 | 0.0 | 64.10 Neigh | 0.49036 | 0.49036 | 0.49036 | 0.0 | 21.28 Comm | 0.090719 | 0.090719 | 0.090719 | 0.0 | 3.94 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.04 Other | | 0.2452 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 302 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10553 -2230.7278 -2230.7278 1105.6061 -838.46054 1328.3292 2826.9497 -2230.7278 0 10600 -2230.7547 -2230.7547 -97.411612 -34.419934 -225.37358 -32.441323 -2230.7547 0 10700 -2230.7561 -2230.7561 4.3360767 4.8322593 -29.319105 37.495076 -2230.7561 0 10800 -2230.7563 -2230.7563 1.6557999 1.8063062 1.5003725 1.6607211 -2230.7563 0 10900 -2230.7563 -2230.7563 -0.01994672 -0.73125295 0.17094918 0.50046361 -2230.7563 0 11000 -2230.7563 -2230.7563 -0.4912652 -0.33259651 -0.51120294 -0.62999615 -2230.7563 0 11100 -2230.7563 -2230.7563 0.1368278 -0.18562698 0.27976816 0.31634223 -2230.7563 0 11200 -2230.7563 -2230.7563 0.0068778553 0.069095535 -0.023607537 -0.024854431 -2230.7563 0 11300 -2230.7563 -2230.7563 -0.018312379 -0.023434255 -0.016226858 -0.015276025 -2230.7563 0 11308 -2230.7563 -2230.7563 -0.013615672 -0.017882231 -0.0097351378 -0.013229649 -2230.7563 0 Loop time of 2.77883 on 1 procs for 755 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 = -2230.72783044 -2230.75628967 -2230.75628967 Force two-norm initial, final = 10.8308 0.000153499 Force max component initial, final = 9.31445 5.89375e-05 Final line search alpha, max atom move = 1 5.89375e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4491 | 1.4491 | 1.4491 | 0.0 | 52.15 Neigh | 0.92168 | 0.92168 | 0.92168 | 0.0 | 33.17 Comm | 0.10482 | 0.10482 | 0.10482 | 0.0 | 3.77 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.03 Other | | 0.3021 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 368 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11308 -2230.2364 -2230.2364 808.6184 -598.14018 891.12742 2132.868 -2230.2364 0 11400 -2230.2529 -2230.2529 5.6734377 109.1575 -64.417993 -27.719189 -2230.2529 0 11500 -2230.253 -2230.253 -3.9286946 -5.7332696 0.85306529 -6.9058795 -2230.253 0 11600 -2230.2531 -2230.2531 -0.044120603 0.11193411 0.058787054 -0.30308297 -2230.2531 0 11700 -2230.2531 -2230.2531 0.032542633 0.064289588 0.03632756 -0.0029892472 -2230.2531 0 11800 -2230.2531 -2230.2531 -0.07845573 -0.14586344 0.014086093 -0.10358985 -2230.2531 0 11874 -2230.2531 -2230.2531 -0.0083543921 -0.011686467 -0.0073488276 -0.0060278821 -2230.2531 0 Loop time of 1.21088 on 1 procs for 566 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 = -2230.23640774 -2230.25305374 -2230.25305374 Force two-norm initial, final = 8.00701 8.98926e-05 Force max component initial, final = 7.02899 3.85216e-05 Final line search alpha, max atom move = 1 3.85216e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7488 | 0.7488 | 0.7488 | 0.0 | 61.84 Neigh | 0.31985 | 0.31985 | 0.31985 | 0.0 | 26.42 Comm | 0.058282 | 0.058282 | 0.058282 | 0.0 | 4.81 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.05 Other | | 0.08324 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 270 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11874 -2229.9238 -2229.9238 528.06191 -346.06624 552.4255 1377.8265 -2229.9238 0 11900 -2229.93 -2229.93 26.71335 -4.7740418 87.120879 -2.2067883 -2229.93 0 12000 -2229.9307 -2229.9307 2.3188067 0.930747 3.414201 2.611472 -2229.9307 0 12100 -2229.9308 -2229.9308 0.48825492 1.7304909 -0.22373369 -0.041992436 -2229.9308 0 12200 -2229.9308 -2229.9308 -0.69198408 0.4265704 -1.1297545 -1.3727682 -2229.9308 0 12300 -2229.9308 -2229.9308 0.041935665 0.15815953 -0.048821943 0.016469412 -2229.9308 0 12400 -2229.9308 -2229.9308 0.013229509 -0.014269189 0.033746656 0.02021106 -2229.9308 0 12500 -2229.9308 -2229.9308 4.0948314e-05 0.00017029459 -6.4799099e-05 1.7349447e-05 -2229.9308 0 12600 -2229.9308 -2229.9308 8.5263339e-05 5.4845002e-05 5.594217e-05 0.00014500285 -2229.9308 0 12699 -2229.9308 -2229.9308 -2.3566048e-09 -8.3061212e-09 -6.4314595e-09 7.6677663e-09 -2229.9308 0 Loop time of 1.83503 on 1 procs for 825 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.9238133 -2229.93075339 -2229.93075339 Force two-norm initial, final = 5.11255 8.52599e-11 Force max component initial, final = 4.54141 2.73812e-11 Final line search alpha, max atom move = 1 2.73812e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2828 | 1.2828 | 1.2828 | 0.0 | 69.91 Neigh | 0.29903 | 0.29903 | 0.29903 | 0.0 | 16.30 Comm | 0.058265 | 0.058265 | 0.058265 | 0.0 | 3.18 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.05 Other | | 0.1938 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 258 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12699 -2229.8022 -2229.8022 183.56763 -181.72187 203.10637 529.3184 -2229.8022 0 12700 -2229.8022 -2229.8022 -127.04774 -191.81205 -90.169556 -99.161607 -2229.8022 0 12800 -2229.8032 -2229.8032 1.8349928 -12.747367 10.164781 8.0875644 -2229.8032 0 12900 -2229.8033 -2229.8033 -6.8902936 1.6838726 -8.4108675 -13.943886 -2229.8033 0 13000 -2229.8033 -2229.8033 -0.056675679 -0.18533989 0.13007411 -0.11476125 -2229.8033 0 13100 -2229.8033 -2229.8033 -0.016628276 -0.20290938 0.041731258 0.11129329 -2229.8033 0 13200 -2229.8033 -2229.8033 0.0095461434 0.01342096 0.0053005475 0.0099169227 -2229.8033 0 13300 -2229.8033 -2229.8033 -6.7401165e-05 -0.0001122975 3.0198726e-05 -0.00012010472 -2229.8033 0 13400 -2229.8033 -2229.8033 -3.6093733e-08 7.7965878e-09 1.4553045e-07 -2.6160824e-07 -2229.8033 0 13403 -2229.8033 -2229.8033 4.0369471e-07 3.3744556e-06 -1.5623692e-06 -6.0100229e-07 -2229.8033 0 Loop time of 1.34965 on 1 procs for 704 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 = -2229.80217306 -2229.80325601 -2229.80325601 Force two-norm initial, final = 1.99803 1.25338e-08 Force max component initial, final = 1.74485 1.11242e-08 Final line search alpha, max atom move = 1 1.11242e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94403 | 0.94403 | 0.94403 | 0.0 | 69.95 Neigh | 0.2508 | 0.2508 | 0.2508 | 0.0 | 18.58 Comm | 0.043502 | 0.043502 | 0.043502 | 0.0 | 3.22 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.06 Other | | 0.1104 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 160 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13403 -2229.8752 -2229.8752 -108.10354 72.848533 -110.24186 -286.91728 -2229.8752 0 13500 -2229.8755 -2229.8755 -1.8783446 -2.8007242 -0.33120007 -2.5031095 -2229.8755 0 13600 -2229.8755 -2229.8755 0.10964169 -0.11264956 0.1674644 0.27411023 -2229.8755 0 13700 -2229.8755 -2229.8755 0.044833938 -0.27235113 0.22702866 0.17982428 -2229.8755 0 13800 -2229.8755 -2229.8755 -0.029524127 -0.075567618 -0.052895472 0.039890708 -2229.8755 0 13900 -2229.8755 -2229.8755 -0.083018267 0.027416849 -0.13925241 -0.13721924 -2229.8755 0 14000 -2229.8755 -2229.8755 0.00026100875 0.001430575 -0.0042741578 0.0036266091 -2229.8755 0 14100 -2229.8755 -2229.8755 8.0067265e-05 8.169821e-05 0.00061431163 -0.00045580804 -2229.8755 0 14200 -2229.8755 -2229.8755 -6.7651532e-05 -3.4554432e-05 -6.7304176e-05 -0.00010109599 -2229.8755 0 14211 -2229.8755 -2229.8755 -0.00016482871 -0.00044559602 2.7701644e-05 -7.6591759e-05 -2229.8755 0 Loop time of 2.04391 on 1 procs for 808 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 = -2229.87518301 -2229.87548499 -2229.87548499 Force two-norm initial, final = 1.05908 1.49613e-06 Force max component initial, final = 0.945831 1.46888e-06 Final line search alpha, max atom move = 1 1.46888e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5862 | 1.5862 | 1.5862 | 0.0 | 77.60 Neigh | 0.1785 | 0.1785 | 0.1785 | 0.0 | 8.73 Comm | 0.0837 | 0.0837 | 0.0837 | 0.0 | 4.10 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.04 Other | | 0.1945 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 Neighbor list builds = 156 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14211 -2230.1394 -2230.1394 -409.35786 283.4615 -426.32065 -1085.2144 -2230.1394 0 14300 -2230.1438 -2230.1438 -53.21077 25.347034 -130.86741 -54.111937 -2230.1438 0 14400 -2230.1439 -2230.1439 -0.0053533255 -2.4263626 0.54225195 1.8680507 -2230.1439 0 14500 -2230.1439 -2230.1439 -0.27717411 -0.14294442 -0.1373304 -0.55124751 -2230.1439 0 14600 -2230.1439 -2230.1439 -0.035916739 -0.018764325 -0.22722799 0.13824209 -2230.1439 0 14700 -2230.1439 -2230.1439 0.14454311 0.29129136 0.27231578 -0.12997783 -2230.1439 0 14800 -2230.1439 -2230.1439 -0.017696795 0.0041839976 0.071495228 -0.12876961 -2230.1439 0 14900 -2230.1439 -2230.1439 0.11026396 0.13609648 0.1433626 0.05133279 -2230.1439 0 14968 -2230.1439 -2230.1439 -0.055114322 -0.066149335 -0.091918219 -0.0072754115 -2230.1439 0 Loop time of 2.05352 on 1 procs for 757 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.13935576 -2230.14388064 -2230.14388064 Force two-norm initial, final = 4.02452 0.000399185 Force max component initial, final = 3.57736 0.000302981 Final line search alpha, max atom move = 1 0.000302981 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3246 | 1.3246 | 1.3246 | 0.0 | 64.50 Neigh | 0.46463 | 0.46463 | 0.46463 | 0.0 | 22.63 Comm | 0.07753 | 0.07753 | 0.07753 | 0.0 | 3.78 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.04 Other | | 0.1858 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48574 ave 48574 max 48574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48574 Ave neighs/atom = 418.741 Neighbor list builds = 235 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14968 -2230.5877 -2230.5877 -665.0814 550.59255 -737.10933 -1808.7274 -2230.5877 0 15000 -2230.5991 -2230.5991 9.2642824 141.51429 -39.024565 -74.696873 -2230.5991 0 15100 -2230.6004 -2230.6004 122.36705 124.88813 119.48062 122.73241 -2230.6004 0 15200 -2230.6005 -2230.6005 3.0419428 5.4621943 2.4086225 1.2550117 -2230.6005 0 15300 -2230.6005 -2230.6005 -0.44302154 1.3404973 -1.8957954 -0.77376649 -2230.6005 0 15400 -2230.6005 -2230.6005 -0.21347483 0.067449062 -0.49287892 -0.21499463 -2230.6005 0 15500 -2230.6005 -2230.6005 -0.027174547 0.002670481 -0.037783876 -0.046410246 -2230.6005 0 15600 -2230.6005 -2230.6005 -0.007624827 -0.0028576192 -0.010576413 -0.0094404493 -2230.6005 0 15606 -2230.6005 -2230.6005 -0.0062718127 -0.012312431 -0.0063900711 -0.000112936 -2230.6005 0 Loop time of 1.60868 on 1 procs for 638 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 = -2230.58773487 -2230.60049301 -2230.60049301 Force two-norm initial, final = 6.80376 5.60489e-05 Force max component initial, final = 5.96186 4.0576e-05 Final line search alpha, max atom move = 1 4.0576e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0848 | 1.0848 | 1.0848 | 0.0 | 67.43 Neigh | 0.30219 | 0.30219 | 0.30219 | 0.0 | 18.78 Comm | 0.048242 | 0.048242 | 0.048242 | 0.0 | 3.00 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.04 Other | | 0.1726 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 254 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15606 -2231.1955 -2231.1955 -917.94466 713.44645 -1041.5353 -2425.7451 -2231.1955 0 15700 -2231.2185 -2231.2185 -61.530361 -45.693051 36.019233 -174.91726 -2231.2185 0 15800 -2231.2188 -2231.2188 -0.87709079 -7.1902032 1.6628972 2.8960336 -2231.2188 0 15900 -2231.2188 -2231.2188 -0.92864703 -0.040156744 -0.22718129 -2.5186031 -2231.2188 0 16000 -2231.2188 -2231.2188 0.58223899 -2.0226421 2.6229456 1.1464135 -2231.2188 0 16100 -2231.2188 -2231.2188 -0.21230862 -0.085773514 -0.41256814 -0.13858421 -2231.2188 0 16200 -2231.2188 -2231.2188 0.16599751 0.64611471 -0.22451803 0.076395857 -2231.2188 0 16292 -2231.2188 -2231.2188 0.12088791 0.074120056 0.13836867 0.15017501 -2231.2188 0 Loop time of 1.72682 on 1 procs for 686 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 = -2231.19546219 -2231.21881132 -2231.21881132 Force two-norm initial, final = 9.16663 0.000739233 Force max component initial, final = 7.99457 0.000494952 Final line search alpha, max atom move = 1 0.000494952 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94548 | 0.94548 | 0.94548 | 0.0 | 54.75 Neigh | 0.53231 | 0.53231 | 0.53231 | 0.0 | 30.83 Comm | 0.097571 | 0.097571 | 0.097571 | 0.0 | 5.65 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.04 Other | | 0.1506 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 316 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16292 -2231.9184 -2231.9184 -1073.5092 948.58137 -1334.0431 -2835.0659 -2231.9184 0 16300 -2231.94 -2231.94 188.34464 62.991972 230.07669 271.96526 -2231.94 0 16400 -2231.95 -2231.95 -69.271285 -242.93509 -100.91035 136.03159 -2231.95 0 16500 -2231.9508 -2231.9508 41.288887 49.374964 -3.0764155 77.568112 -2231.9508 0 16600 -2231.9509 -2231.9509 -7.9261038 9.9199302 -8.5220121 -25.17623 -2231.9509 0 16700 -2231.951 -2231.951 0.050280006 -2.6892809 4.7732598 -1.9331389 -2231.951 0 16800 -2231.951 -2231.951 1.0057438 1.3809981 0.72073816 0.91549505 -2231.951 0 16900 -2231.951 -2231.951 0.1472867 -0.16022395 -0.60641947 1.2085035 -2231.951 0 17000 -2231.951 -2231.951 1.5247857 2.4721028 1.7338129 0.36844143 -2231.951 0 17100 -2231.951 -2231.951 0.25348363 0.30402678 0.29362922 0.1627949 -2231.951 0 17133 -2231.951 -2231.951 -0.093155093 -0.098301998 -0.15261916 -0.02854412 -2231.951 0 Loop time of 2.06948 on 1 procs for 841 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.91840781 -2231.95101253 -2231.95101253 Force two-norm initial, final = 10.9654 0.00061536 Force max component initial, final = 9.34183 0.000502826 Final line search alpha, max atom move = 1 0.000502826 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1701 | 1.1701 | 1.1701 | 0.0 | 56.54 Neigh | 0.67441 | 0.67441 | 0.67441 | 0.0 | 32.59 Comm | 0.088448 | 0.088448 | 0.088448 | 0.0 | 4.27 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.04 Other | | 0.1354 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 478 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17133 -2232.6801 -2232.6801 -1153.3525 1178.7753 -1604.0711 -3034.7618 -2232.6801 0 17200 -2232.7153 -2232.7153 47.97346 216.51801 -109.20237 36.60474 -2232.7153 0 17300 -2232.7162 -2232.7162 -6.6553048 50.771227 -79.666234 8.9290924 -2232.7162 0 17400 -2232.7163 -2232.7163 0.36403252 -2.2621979 2.3662292 0.98806632 -2232.7163 0 17500 -2232.7163 -2232.7163 -4.1650825 -6.6281146 -5.114294 -0.75283904 -2232.7163 0 17600 -2232.7163 -2232.7163 0.69013211 1.0118142 0.28049688 0.77808523 -2232.7163 0 17700 -2232.7163 -2232.7163 -0.062272101 -0.081510923 0.20384446 -0.30914984 -2232.7163 0 17800 -2232.7163 -2232.7163 -0.07637731 0.059152243 -0.19383627 -0.094447907 -2232.7163 0 17900 -2232.7163 -2232.7163 0.087796133 0.072657494 -0.0018868626 0.19261777 -2232.7163 0 18000 -2232.7163 -2232.7163 0.016543893 0.015729392 0.037733523 -0.0038312361 -2232.7163 0 18100 -2232.7163 -2232.7163 0.010799046 0.0051543395 0.0037408907 0.023501908 -2232.7163 0 18200 -2232.7163 -2232.7163 -0.0018333598 0.0022247262 -0.0048435048 -0.0028813007 -2232.7163 0 18300 -2232.7163 -2232.7163 -0.0040259823 -0.0029605528 -0.0082218818 -0.00089551229 -2232.7163 0 18400 -2232.7163 -2232.7163 -1.0768016e-05 -1.02529e-05 -7.3339459e-06 -1.4717202e-05 -2232.7163 0 18500 -2232.7163 -2232.7163 -2.1796982e-07 -2.4871367e-06 1.4424599e-06 3.9076727e-07 -2232.7163 0 18600 -2232.7163 -2232.7163 -3.2038829e-08 -3.1385458e-09 -6.1655541e-08 -3.1322399e-08 -2232.7163 0 18605 -2232.7163 -2232.7163 1.5403446e-08 -2.345032e-09 7.3945687e-09 4.1160801e-08 -2232.7163 0 Loop time of 3.76626 on 1 procs for 1472 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.68008651 -2232.71626791 -2232.71626791 Force two-norm initial, final = 12.1313 1.75911e-10 Force max component initial, final = 9.9977 1.35608e-10 Final line search alpha, max atom move = 1 1.35608e-10 Iterations, force evaluations = 1472 2944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8689 | 2.8689 | 2.8689 | 0.0 | 76.17 Neigh | 0.41388 | 0.41388 | 0.41388 | 0.0 | 10.99 Comm | 0.11457 | 0.11457 | 0.11457 | 0.0 | 3.04 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.01 Modify | 0.0016055 | 0.0016055 | 0.0016055 | 0.0 | 0.04 Other | | 0.367 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 333 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18605 -2233.3528 -2233.3528 -970.82749 1447.7608 -1822.7059 -2537.5374 -2233.3528 0 18700 -2233.3798 -2233.3798 -129.27545 -157.47529 -49.904333 -180.44672 -2233.3798 0 18800 -2233.3801 -2233.3801 25.117597 -1.2928014 49.196348 27.449244 -2233.3801 0 18900 -2233.3801 -2233.3801 5.3246104 -2.5814857 13.423424 5.1318927 -2233.3801 0 19000 -2233.3801 -2233.3801 1.9794679 1.1002978 3.1963814 1.6417246 -2233.3801 0 19100 -2233.3801 -2233.3801 0.204394 0.40638556 0.2096346 -0.0028381497 -2233.3801 0 19200 -2233.3801 -2233.3801 -0.099564851 -0.22217862 0.0040414356 -0.080557373 -2233.3801 0 19300 -2233.3801 -2233.3801 -0.012802089 -0.030483462 -0.00042598198 -0.0074968233 -2233.3801 0 19400 -2233.3801 -2233.3801 -0.00077842864 -0.00049437333 -0.0010585445 -0.00078236808 -2233.3801 0 19480 -2233.3801 -2233.3801 -1.9837021e-05 0.00014676168 -0.00024777259 4.1499845e-05 -2233.3801 0 Loop time of 2.43914 on 1 procs for 875 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 = -2233.35275765 -2233.38014246 -2233.38014246 Force two-norm initial, final = 11.4813 9.58869e-07 Force max component initial, final = 8.35775 8.16071e-07 Final line search alpha, max atom move = 1 8.16071e-07 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5147 | 1.5147 | 1.5147 | 0.0 | 62.10 Neigh | 0.60602 | 0.60602 | 0.60602 | 0.0 | 24.85 Comm | 0.069682 | 0.069682 | 0.069682 | 0.0 | 2.86 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.04 Other | | 0.2476 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48622 ave 48622 max 48622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48622 Ave neighs/atom = 419.155 Neighbor list builds = 359 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19480 -2233.748 -2233.748 -549.96959 1740.3675 -1933.6555 -1456.6208 -2233.748 0 19500 -2233.7571 -2233.7571 -1.4998919 11.316289 -5.5114411 -10.304523 -2233.7571 0 19600 -2233.7581 -2233.7581 -9.6516346 -3.8456383 -23.520844 -1.5884218 -2233.7581 0 19700 -2233.7581 -2233.7581 -0.48698627 0.81680039 -0.19703041 -2.0807288 -2233.7581 0 19800 -2233.7581 -2233.7581 1.3678171 -2.8584549 -1.2683424 8.2302487 -2233.7581 0 19900 -2233.7581 -2233.7581 -0.035888869 -0.064411985 0.00055332652 -0.04380795 -2233.7581 0 20000 -2233.7581 -2233.7581 -0.00099059411 0.018224618 -0.010512627 -0.010683773 -2233.7581 0 20067 -2233.7581 -2233.7581 0.04348244 0.052007003 0.074076334 0.004363982 -2233.7581 0 Loop time of 1.73478 on 1 procs for 587 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 = -2233.74797272 -2233.75813408 -2233.75813408 Force two-norm initial, final = 9.87241 0.00031315 Force max component initial, final = 6.36759 0.00024397 Final line search alpha, max atom move = 1 0.00024397 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2741 | 1.2741 | 1.2741 | 0.0 | 73.45 Neigh | 0.23482 | 0.23482 | 0.23482 | 0.0 | 13.54 Comm | 0.061763 | 0.061763 | 0.061763 | 0.0 | 3.56 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.04 Other | | 0.1633 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48630 ave 48630 max 48630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48630 Ave neighs/atom = 419.224 Neighbor list builds = 222 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20067 -2233.6502 -2233.6502 160.41604 1952.8436 -1900.4947 428.89922 -2233.6502 0 20100 -2233.6525 -2233.6525 -11.508017 -47.666289 41.373922 -28.231684 -2233.6525 0 20200 -2233.6526 -2233.6526 1.7037437 1.1053821 1.1697112 2.8361378 -2233.6526 0 20300 -2233.6526 -2233.6526 -0.11784094 1.4723534 -0.71053325 -1.1153429 -2233.6526 0 20400 -2233.6526 -2233.6526 0.59310329 0.20422351 1.2147485 0.36033782 -2233.6526 0 20500 -2233.6526 -2233.6526 -0.14300021 -0.37592606 -0.06682272 0.013748136 -2233.6526 0 20600 -2233.6526 -2233.6526 0.063387817 0.085961759 0.001928747 0.10227294 -2233.6526 0 20611 -2233.6526 -2233.6526 -0.025055476 -0.0088752878 -0.0093510049 -0.056940136 -2233.6526 0 Loop time of 1.92809 on 1 procs for 544 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 = -2233.65015239 -2233.65259113 -2233.65259113 Force two-norm initial, final = 9.08808 0.000212067 Force max component initial, final = 6.43012 0.000187485 Final line search alpha, max atom move = 1 0.000187485 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3607 | 1.3607 | 1.3607 | 0.0 | 70.57 Neigh | 0.2763 | 0.2763 | 0.2763 | 0.0 | 14.33 Comm | 0.096308 | 0.096308 | 0.096308 | 0.0 | 5.00 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.03 Other | | 0.194 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 168 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20611 -2232.9049 -2232.9049 1106.3722 2024.9427 -1692.1634 2986.3373 -2232.9049 0 20700 -2232.9389 -2232.9389 -10.815717 49.841466 -28.598259 -53.690358 -2232.9389 0 20800 -2232.9393 -2232.9393 -9.768162 29.389902 -73.088083 14.393694 -2232.9393 0 20900 -2232.9394 -2232.9394 0.77160555 1.2672771 0.24478168 0.8027579 -2232.9394 0 21000 -2232.9394 -2232.9394 -5.7811327 -6.2239117 -8.9333203 -2.1861659 -2232.9394 0 21100 -2232.9394 -2232.9394 -2.9879444 -1.6962044 -3.9683868 -3.2992421 -2232.9394 0 21172 -2232.9394 -2232.9394 0.0094865906 0.032947323 -0.0027684842 -0.0017190671 -2232.9394 0 Loop time of 1.70238 on 1 procs for 561 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 = -2232.90489761 -2232.93936075 -2232.93936075 Force two-norm initial, final = 13.2929 0.000129975 Force max component initial, final = 9.83338 0.000108489 Final line search alpha, max atom move = 1 0.000108489 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.029 | 1.029 | 1.029 | 0.0 | 60.44 Neigh | 0.4577 | 0.4577 | 0.4577 | 0.0 | 26.89 Comm | 0.10485 | 0.10485 | 0.10485 | 0.0 | 6.16 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.05 Other | | 0.11 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48609 ave 48609 max 48609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48609 Ave neighs/atom = 419.043 Neighbor list builds = 292 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21172 -2231.5333 -2231.5333 2092.6881 1902.5591 -1337.5121 5713.0172 -2231.5333 0 21200 -2231.6359 -2231.6359 -1090.2587 -1008.9619 -2272.4004 10.586033 -2231.6359 0 21300 -2231.6473 -2231.6473 7.064704 8.5174387 15.630858 -2.9541848 -2231.6473 0 21400 -2231.6476 -2231.6476 0.15675111 5.1849691 -2.2350885 -2.4796273 -2231.6476 0 21500 -2231.6476 -2231.6476 15.63281 12.748258 19.93327 14.216902 -2231.6476 0 21600 -2231.6477 -2231.6477 0.12479641 -0.17879363 0.053189163 0.49999371 -2231.6477 0 21700 -2231.6477 -2231.6477 -0.23383546 -0.2129141 -0.037992255 -0.45060002 -2231.6477 0 21800 -2231.6477 -2231.6477 -0.23331673 0.035383584 -0.29831881 -0.43701496 -2231.6477 0 21900 -2231.6477 -2231.6477 0.05180301 0.078906829 0.046701615 0.029800586 -2231.6477 0 22000 -2231.6477 -2231.6477 0.015210286 0.046002956 0.0059752017 -0.0063473001 -2231.6477 0 22100 -2231.6477 -2231.6477 0.0052013327 0.011151227 -0.0084051654 0.012857937 -2231.6477 0 22200 -2231.6477 -2231.6477 0.00039939606 0.00066203325 0.00061408788 -7.7932953e-05 -2231.6477 0 22300 -2231.6477 -2231.6477 -0.00048271372 -0.00085816401 0.00024264855 -0.00083262569 -2231.6477 0 22400 -2231.6477 -2231.6477 1.0699102e-07 6.4523535e-07 6.3471832e-07 -9.589806e-07 -2231.6477 0 22416 -2231.6477 -2231.6477 6.5872174e-08 3.6959844e-08 3.3808423e-08 1.2684825e-07 -2231.6477 0 Loop time of 3.68992 on 1 procs for 1244 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 = -2231.5333019 -2231.64765317 -2231.64765317 Force two-norm initial, final = 20.7108 7.28708e-10 Force max component initial, final = 18.8154 4.17719e-10 Final line search alpha, max atom move = 1 4.17719e-10 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6407 | 2.6407 | 2.6407 | 0.0 | 71.56 Neigh | 0.54603 | 0.54603 | 0.54603 | 0.0 | 14.80 Comm | 0.16031 | 0.16031 | 0.16031 | 0.0 | 4.34 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.01 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.04 Other | | 0.3411 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 352 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22416 -2229.7401 -2229.7401 2880.8719 1545.5358 -951.08559 8048.1655 -2229.7401 0 22500 -2229.9417 -2229.9417 119.78736 296.22844 19.288989 43.844661 -2229.9417 0 22600 -2229.9478 -2229.9478 -3.6683028 -2.8312616 0.21434734 -8.3879942 -2229.9478 0 22700 -2229.948 -2229.948 -10.242683 -11.415623 -17.299212 -2.0132143 -2229.948 0 22800 -2229.9481 -2229.9481 0.98261852 0.70711917 -0.46931042 2.7100468 -2229.9481 0 22900 -2229.9481 -2229.9481 -0.00077358172 -0.0088686746 0.017058586 -0.010510656 -2229.9481 0 23000 -2229.9481 -2229.9481 0.0098036273 0.010942054 -0.0084287145 0.026897542 -2229.9481 0 23100 -2229.9481 -2229.9481 -0.0017700007 -0.014419417 0.00026496408 0.0088444511 -2229.9481 0 23154 -2229.9481 -2229.9481 -0.00025511504 -0.00024069319 -0.00026683834 -0.00025781357 -2229.9481 0 Loop time of 2.23739 on 1 procs for 738 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 = -2229.74014527 -2229.94805976 -2229.94805976 Force two-norm initial, final = 27.7409 1.63485e-06 Force max component initial, final = 26.5158 8.79668e-07 Final line search alpha, max atom move = 1 8.79668e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2533 | 1.2533 | 1.2533 | 0.0 | 56.01 Neigh | 0.63277 | 0.63277 | 0.63277 | 0.0 | 28.28 Comm | 0.13406 | 0.13406 | 0.13406 | 0.0 | 5.99 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.04 Other | | 0.2163 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 353 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23154 -2227.7905 -2227.7905 3236.5787 1068.3809 -622.38557 9263.7408 -2227.7905 0 23200 -2228.0418 -2228.0418 -1263.1937 -781.04841 -2097.2131 -911.31969 -2228.0418 0 23300 -2228.0569 -2228.0569 -121.9084 -125.27734 -283.22924 42.78139 -2228.0569 0 23400 -2228.0574 -2228.0574 -20.819793 -28.075944 -1.799996 -32.58344 -2228.0574 0 23500 -2228.0574 -2228.0574 3.3686346 9.0822134 2.6122102 -1.5885197 -2228.0574 0 23600 -2228.0574 -2228.0574 -0.49778307 0.13876018 0.12393761 -1.756047 -2228.0574 0 23700 -2228.0574 -2228.0574 -2.4061886 -2.3351445 -0.3880308 -4.4953907 -2228.0574 0 23800 -2228.0574 -2228.0574 0.066054876 0.30111628 0.14851717 -0.25146882 -2228.0574 0 23900 -2228.0574 -2228.0574 0.10919408 0.10025966 0.20369754 0.023625045 -2228.0574 0 24000 -2228.0574 -2228.0574 0.040903382 0.055079063 0.071834673 -0.004203588 -2228.0574 0 24100 -2228.0574 -2228.0574 0.067960795 -0.008480811 0.037057203 0.17530599 -2228.0574 0 24200 -2228.0574 -2228.0574 0.032273924 0.031918274 0.056792723 0.0081107756 -2228.0574 0 24300 -2228.0574 -2228.0574 0.009542866 0.022519439 -0.010732652 0.01684181 -2228.0574 0 24400 -2228.0574 -2228.0574 0.00027170919 -4.2177235e-05 -0.00017601292 0.0010333177 -2228.0574 0 24439 -2228.0574 -2228.0574 5.8469637e-05 5.7972984e-05 5.120947e-05 6.6226456e-05 -2228.0574 0 Loop time of 3.92214 on 1 procs for 1285 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 = -2227.79047182 -2228.05742729 -2228.05742729 Force two-norm initial, final = 31.4567 3.39473e-07 Force max component initial, final = 30.5363 2.18279e-07 Final line search alpha, max atom move = 1 2.18279e-07 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8215 | 2.8215 | 2.8215 | 0.0 | 71.94 Neigh | 0.60815 | 0.60815 | 0.60815 | 0.0 | 15.51 Comm | 0.17209 | 0.17209 | 0.17209 | 0.0 | 4.39 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.04 Other | | 0.3187 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 432 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24439 -2225.878 -2225.878 3339.7208 660.71909 -364.58937 9723.0327 -2225.878 0 24500 -2226.1505 -2226.1505 168.25546 66.585343 436.01976 2.1612867 -2226.1505 0 24600 -2226.1598 -2226.1598 -12.226143 -17.56238 -7.4763137 -11.639734 -2226.1598 0 24700 -2226.1602 -2226.1602 7.8903662 11.914303 20.388637 -8.6318414 -2226.1602 0 24800 -2226.1603 -2226.1603 1.0612643 0.65842082 0.31407739 2.2112948 -2226.1603 0 24900 -2226.1603 -2226.1603 -0.24322004 -0.17650383 -0.26753967 -0.28561661 -2226.1603 0 24977 -2226.1603 -2226.1603 0.028820336 -0.00062274621 0.043077045 0.044006709 -2226.1603 0 Loop time of 1.53738 on 1 procs for 538 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 = -2225.87796697 -2226.16029556 -2226.16029556 Force two-norm initial, final = 32.8227 0.000293436 Force max component initial, final = 32.0696 0.000145136 Final line search alpha, max atom move = 1 0.000145136 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8849 | 0.8849 | 0.8849 | 0.0 | 57.56 Neigh | 0.4697 | 0.4697 | 0.4697 | 0.0 | 30.55 Comm | 0.075291 | 0.075291 | 0.075291 | 0.0 | 4.90 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.04 Other | | 0.1068 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 398 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24977 -2224.111 -2224.111 3122.9577 190.78835 -205.11468 9383.1994 -2224.111 0 25000 -2224.3467 -2224.3467 -110.76993 -125.76155 -227.07118 20.522923 -2224.3467 0 25100 -2224.3701 -2224.3701 -498.21908 -322.50369 -1016.1444 -156.00911 -2224.3701 0 25200 -2224.3712 -2224.3712 -17.381 13.20956 -81.576022 16.223462 -2224.3712 0 25300 -2224.3713 -2224.3713 -1.2299103 -3.4113379 3.7414059 -4.0197991 -2224.3713 0 25400 -2224.3713 -2224.3713 -2.5021008 1.6305296 -11.680005 2.5431732 -2224.3713 0 25500 -2224.3713 -2224.3713 -0.25191876 -0.30599522 -0.016387641 -0.43337341 -2224.3713 0 25600 -2224.3713 -2224.3713 -0.062981954 -0.046663719 -0.024783503 -0.11749864 -2224.3713 0 25700 -2224.3713 -2224.3713 -0.089326098 -0.1960472 -0.028305225 -0.043625866 -2224.3713 0 25800 -2224.3713 -2224.3713 9.4988739e-05 0.0011689389 0.0015786095 -0.0024625821 -2224.3713 0 25900 -2224.3713 -2224.3713 0.00066657889 0.00049868634 0.0006469527 0.00085409762 -2224.3713 0 26000 -2224.3713 -2224.3713 -2.7554504e-06 -0.00017733734 6.414637e-05 0.00010492462 -2224.3713 0 26100 -2224.3713 -2224.3713 1.953164e-06 3.1148784e-06 1.7078775e-06 1.0367362e-06 -2224.3713 0 26154 -2224.3713 -2224.3713 -7.5529381e-09 9.3158967e-08 1.1711472e-07 -2.329325e-07 -2224.3713 0 Loop time of 2.6303 on 1 procs for 1177 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 = -2224.1109966 -2224.37127905 -2224.37127905 Force two-norm initial, final = 31.6039 1.00443e-09 Force max component initial, final = 30.9686 7.68731e-10 Final line search alpha, max atom move = 1 7.68731e-10 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6133 | 1.6133 | 1.6133 | 0.0 | 61.34 Neigh | 0.66187 | 0.66187 | 0.66187 | 0.0 | 25.16 Comm | 0.12607 | 0.12607 | 0.12607 | 0.0 | 4.79 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.05 Other | | 0.2274 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 402 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26154 -2222.5312 -2222.5312 2862.3042 -34.670375 -101.72503 8723.3079 -2222.5312 0 26200 -2222.7396 -2222.7396 -53.628144 -132.65993 -169.21662 140.99212 -2222.7396 0 26300 -2222.7531 -2222.7531 34.019099 35.345294 52.3617 14.350303 -2222.7531 0 26400 -2222.7536 -2222.7536 8.1011539 5.533515 -1.7804349 20.550381 -2222.7536 0 26500 -2222.7537 -2222.7537 -9.4832786 -22.152904 -3.30787 -2.9890619 -2222.7537 0 26600 -2222.7537 -2222.7537 -7.3549711 6.795112 -15.651488 -13.208537 -2222.7537 0 26675 -2222.7537 -2222.7537 -0.3495888 -0.51877734 -0.36839471 -0.16159435 -2222.7537 0 Loop time of 2.42242 on 1 procs for 521 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 = -2222.53116774 -2222.75368363 -2222.75368363 Force two-norm initial, final = 29.3677 0.00234144 Force max component initial, final = 28.8088 0.00171447 Final line search alpha, max atom move = 1 0.00171447 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3379 | 1.3379 | 1.3379 | 0.0 | 55.23 Neigh | 0.88318 | 0.88318 | 0.88318 | 0.0 | 36.46 Comm | 0.063529 | 0.063529 | 0.063529 | 0.0 | 2.62 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.02 Other | | 0.1371 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 410 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26675 -2221.1561 -2221.1561 2546.8547 -189.22044 -41.832642 7871.6172 -2221.1561 0 26700 -2221.3175 -2221.3175 47.814502 262.76685 236.5348 -355.85815 -2221.3175 0 26800 -2221.3344 -2221.3344 -20.087233 -20.243923 -29.293995 -10.723783 -2221.3344 0 26900 -2221.3349 -2221.3349 -0.5647908 14.384083 -13.674526 -2.4039297 -2221.3349 0 27000 -2221.335 -2221.335 -0.657365 0.010447295 -0.4102572 -1.5722851 -2221.335 0 27100 -2221.335 -2221.335 -3.1548524 -6.7952996 -2.0194252 -0.64983254 -2221.335 0 27200 -2221.335 -2221.335 -1.5298411 -1.5224103 -0.81056 -2.2565528 -2221.335 0 27300 -2221.335 -2221.335 0.19783999 0.20501044 0.26024064 0.1282689 -2221.335 0 27360 -2221.335 -2221.335 -0.1809668 -0.35880428 -0.05216423 -0.1319319 -2221.335 0 Loop time of 2.7948 on 1 procs for 685 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.15611047 -2221.33498603 -2221.33498603 Force two-norm initial, final = 26.4995 0.00139673 Force max component initial, final = 26.0119 0.00118644 Final line search alpha, max atom move = 1 0.00118644 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6689 | 1.6689 | 1.6689 | 0.0 | 59.71 Neigh | 0.78178 | 0.78178 | 0.78178 | 0.0 | 27.97 Comm | 0.14008 | 0.14008 | 0.14008 | 0.0 | 5.01 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.019291 | 0.019291 | 0.019291 | 0.0 | 0.69 Other | | 0.1846 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 465 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27360 -2219.984 -2219.984 2181.7953 -267.79744 -7.9448158 6821.1282 -2219.984 0 27400 -2220.1116 -2220.1116 127.48755 -37.175548 218.6238 201.01439 -2220.1116 0 27500 -2220.1194 -2220.1194 -69.673586 26.790769 -151.83786 -83.973667 -2220.1194 0 27600 -2220.1198 -2220.1198 -0.11335213 -1.2089908 -1.2333916 2.102326 -2220.1198 0 27700 -2220.1198 -2220.1198 0.48190194 16.159978 5.8433665 -20.557638 -2220.1198 0 27800 -2220.1198 -2220.1198 -0.4043477 -0.42068256 -0.93590131 0.14354077 -2220.1198 0 27900 -2220.1198 -2220.1198 0.27607456 0.12794979 0.42226133 0.27801256 -2220.1198 0 28000 -2220.1198 -2220.1198 0.039366739 0.13763179 -0.047488244 0.027956673 -2220.1198 0 28100 -2220.1198 -2220.1198 -0.14729008 0.049678566 0.021177311 -0.5127261 -2220.1198 0 28200 -2220.1198 -2220.1198 -9.7187292e-05 -0.056813213 -0.030519756 0.087041407 -2220.1198 0 28269 -2220.1198 -2220.1198 -0.012493605 -0.01961156 -0.0029974286 -0.014871826 -2220.1198 0 Loop time of 3.22685 on 1 procs for 909 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.98404115 -2220.11983198 -2220.11983198 Force two-norm initial, final = 22.9777 0.00011414 Force max component initial, final = 22.5532 6.48795e-05 Final line search alpha, max atom move = 1 6.48795e-05 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1136 | 2.1136 | 2.1136 | 0.0 | 65.50 Neigh | 0.68718 | 0.68718 | 0.68718 | 0.0 | 21.30 Comm | 0.14908 | 0.14908 | 0.14908 | 0.0 | 4.62 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.04 Other | | 0.2756 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 342 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28269 -2219.0028 -2219.0028 1813.1001 -327.24435 9.5091431 5757.0357 -2219.0028 0 28300 -2219.092 -2219.092 49.584107 95.031137 147.44921 -93.728025 -2219.092 0 28400 -2219.1007 -2219.1007 -6.9841788 -23.596955 0.79276659 1.8516523 -2219.1007 0 28500 -2219.1008 -2219.1008 19.43845 -7.685625 42.185515 23.81546 -2219.1008 0 28600 -2219.1008 -2219.1008 -0.16085164 -0.34347695 0.4617591 -0.60083707 -2219.1008 0 28700 -2219.1008 -2219.1008 -0.23403153 -0.47505463 0.31429221 -0.54133217 -2219.1008 0 28800 -2219.1008 -2219.1008 0.22100891 0.4229856 0.18902848 0.051012643 -2219.1008 0 28900 -2219.1008 -2219.1008 -0.013210657 -0.24137183 0.60329873 -0.40155887 -2219.1008 0 28985 -2219.1008 -2219.1008 -0.065628635 -0.080109419 -0.041911429 -0.074865056 -2219.1008 0 Loop time of 2.70469 on 1 procs for 716 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.00277359 -2219.10080553 -2219.10080553 Force two-norm initial, final = 19.4124 0.000482117 Force max component initial, final = 19.0445 0.000265131 Final line search alpha, max atom move = 1 0.000265131 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7134 | 1.7134 | 1.7134 | 0.0 | 63.35 Neigh | 0.6699 | 0.6699 | 0.6699 | 0.0 | 24.77 Comm | 0.10582 | 0.10582 | 0.10582 | 0.0 | 3.91 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.03 Other | | 0.2146 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 362 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28985 -2218.2011 -2218.2011 1454.6472 -365.10224 12.12932 4716.9146 -2218.2011 0 29000 -2218.2547 -2218.2547 578.90406 333.38538 359.42393 1043.9029 -2218.2547 0 29100 -2218.2677 -2218.2677 -15.326021 121.92819 -23.145834 -144.76041 -2218.2677 0 29200 -2218.2679 -2218.2679 10.650943 0.72406691 13.295484 17.933277 -2218.2679 0 29300 -2218.2679 -2218.2679 18.77393 0.17315994 1.4531006 54.695531 -2218.2679 0 29400 -2218.2679 -2218.2679 0.074748622 0.097727975 0.25723862 -0.13072073 -2218.2679 0 29500 -2218.2679 -2218.2679 0.048548928 0.0078243939 0.086036686 0.051785706 -2218.2679 0 29600 -2218.2679 -2218.2679 0.058854961 0.0020877783 0.10583799 0.068639118 -2218.2679 0 29700 -2218.2679 -2218.2679 0.18040552 0.15459063 0.10055454 0.28607138 -2218.2679 0 29800 -2218.2679 -2218.2679 -0.035942521 -0.023200032 -0.054047152 -0.03058038 -2218.2679 0 29900 -2218.2679 -2218.2679 2.511334e-06 -3.3029613e-05 -4.7597714e-05 8.8161328e-05 -2218.2679 0 30000 -2218.2679 -2218.2679 3.4207724e-08 -1.2996883e-06 7.7963807e-07 6.2267343e-07 -2218.2679 0 30100 -2218.2679 -2218.2679 1.4254347e-08 -3.8598088e-07 1.3667773e-07 2.9206619e-07 -2218.2679 0 30103 -2218.2679 -2218.2679 2.9473896e-08 -3.2873199e-08 -5.6352767e-07 6.8482255e-07 -2218.2679 0 Loop time of 3.15857 on 1 procs for 1118 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 = -2218.20106551 -2218.26791526 -2218.26791526 Force two-norm initial, final = 15.9287 2.94272e-09 Force max component initial, final = 15.6105 2.26641e-09 Final line search alpha, max atom move = 1 2.26641e-09 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2831 | 2.2831 | 2.2831 | 0.0 | 72.28 Neigh | 0.46292 | 0.46292 | 0.46292 | 0.0 | 14.66 Comm | 0.15904 | 0.15904 | 0.15904 | 0.0 | 5.04 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.05 Other | | 0.2517 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 290 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30103 -2217.5701 -2217.5701 1124.713 -337.95982 -8.6636959 3720.7626 -2217.5701 0 30200 -2217.6118 -2217.6118 22.711584 -81.597424 168.50364 -18.771462 -2217.6118 0 30300 -2217.6122 -2217.6122 -12.365509 -21.103812 -2.3620526 -13.630663 -2217.6122 0 30400 -2217.6122 -2217.6122 -4.8877766 -6.4320134 -18.162431 9.9311148 -2217.6122 0 30500 -2217.6122 -2217.6122 0.079783072 0.09198678 0.06056398 0.086798456 -2217.6122 0 30600 -2217.6122 -2217.6122 0.087073629 0.44190567 -0.54247947 0.36179469 -2217.6122 0 30700 -2217.6122 -2217.6122 0.0020364124 -0.017616755 0.11655315 -0.092827159 -2217.6122 0 30755 -2217.6122 -2217.6122 0.048043847 -0.0055434336 0.04691749 0.10275748 -2217.6122 0 Loop time of 2.31993 on 1 procs for 652 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 = -2217.57010631 -2217.6122352 -2217.6122352 Force two-norm initial, final = 12.5795 0.000387854 Force max component initial, final = 12.3182 0.000340196 Final line search alpha, max atom move = 1 0.000340196 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4999 | 1.4999 | 1.4999 | 0.0 | 64.65 Neigh | 0.54087 | 0.54087 | 0.54087 | 0.0 | 23.31 Comm | 0.077477 | 0.077477 | 0.077477 | 0.0 | 3.34 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.03 Other | | 0.2008 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 274 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30755 -2217.099 -2217.099 868.61115 -212.4812 31.447691 2786.867 -2217.099 0 30800 -2217.1215 -2217.1215 -22.461605 -175.38143 116.76441 -8.7677959 -2217.1215 0 30900 -2217.1227 -2217.1227 -54.470325 45.375489 -37.95533 -170.83113 -2217.1227 0 31000 -2217.1229 -2217.1229 -1.4739546 -1.1193525 -0.59159799 -2.7109134 -2217.1229 0 31100 -2217.1229 -2217.1229 6.5292918 3.9022963 7.4425645 8.2430147 -2217.1229 0 31200 -2217.1229 -2217.1229 0.10772904 0.41303242 0.94143849 -1.0312838 -2217.1229 0 31300 -2217.1229 -2217.1229 0.013778551 -0.25002944 0.54067011 -0.24930501 -2217.1229 0 31400 -2217.1229 -2217.1229 0.30773356 -0.22784132 0.73162746 0.41941454 -2217.1229 0 31500 -2217.1229 -2217.1229 -0.03561429 0.015477598 -0.15255405 0.030233583 -2217.1229 0 31600 -2217.1229 -2217.1229 -0.0027669174 -0.011741916 0.012757462 -0.0093162973 -2217.1229 0 31700 -2217.1229 -2217.1229 -0.0035415883 -0.0097974267 -0.0044473125 0.0036199744 -2217.1229 0 31800 -2217.1229 -2217.1229 0.0040773769 0.012557392 0.0070830117 -0.0074082729 -2217.1229 0 31900 -2217.1229 -2217.1229 2.1592266e-06 1.9070937e-06 1.8467401e-07 4.3859121e-06 -2217.1229 0 32000 -2217.1229 -2217.1229 2.3155669e-07 4.0522863e-07 8.5283953e-08 2.041575e-07 -2217.1229 0 32040 -2217.1229 -2217.1229 1.5832796e-08 7.8610308e-10 8.7786864e-09 3.7933597e-08 -2217.1229 0 Loop time of 3.60803 on 1 procs for 1285 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 = -2217.09901808 -2217.12290231 -2217.12290231 Force two-norm initial, final = 9.41116 3.34181e-10 Force max component initial, final = 9.22904 1.25623e-10 Final line search alpha, max atom move = 1 1.25623e-10 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4071 | 2.4071 | 2.4071 | 0.0 | 66.71 Neigh | 0.79704 | 0.79704 | 0.79704 | 0.0 | 22.09 Comm | 0.10576 | 0.10576 | 0.10576 | 0.0 | 2.93 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Modify | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 0.04 Other | | 0.2965 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 386 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32040 -2216.7828 -2216.7828 545.30661 -189.42088 7.0331013 1818.3076 -2216.7828 0 32100 -2216.7931 -2216.7931 -11.535779 -46.673131 34.538941 -22.473148 -2216.7931 0 32200 -2216.7935 -2216.7935 0.86542702 -0.86382157 -0.096553789 3.5566564 -2216.7935 0 32300 -2216.7935 -2216.7935 0.2310483 -0.2054678 0.066570781 0.83204192 -2216.7935 0 32400 -2216.7935 -2216.7935 0.11520741 -0.014239697 0.27788368 0.081978257 -2216.7935 0 32500 -2216.7935 -2216.7935 0.31062818 0.55438996 -0.11084495 0.48833953 -2216.7935 0 32600 -2216.7935 -2216.7935 0.12951622 0.12403057 0.11521991 0.14929817 -2216.7935 0 32700 -2216.7935 -2216.7935 0.19798459 0.10603851 0.048302658 0.4396126 -2216.7935 0 32800 -2216.7935 -2216.7935 0.78217573 0.9689141 1.6469965 -0.26938341 -2216.7935 0 32900 -2216.7935 -2216.7935 -0.085848232 -0.017722958 -0.030060549 -0.20976119 -2216.7935 0 32932 -2216.7935 -2216.7935 0.048642832 -0.21403026 0.16112132 0.19883744 -2216.7935 0 Loop time of 2.52573 on 1 procs for 892 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 = -2216.78281926 -2216.79350345 -2216.79350345 Force two-norm initial, final = 6.16 0.00110716 Force max component initial, final = 6.0229 0.00070906 Final line search alpha, max atom move = 1 0.00070906 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9314 | 1.9314 | 1.9314 | 0.0 | 76.47 Neigh | 0.25838 | 0.25838 | 0.25838 | 0.0 | 10.23 Comm | 0.10277 | 0.10277 | 0.10277 | 0.0 | 4.07 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.04 Other | | 0.2319 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 250 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32932 -2216.6159 -2216.6159 301.03142 -88.25345 7.5339872 983.81374 -2216.6159 0 33000 -2216.6189 -2216.6189 -20.253228 -33.465344 -31.925926 4.6315859 -2216.6189 0 33100 -2216.619 -2216.619 0.55823843 1.3857072 3.0302486 -2.7412405 -2216.619 0 33200 -2216.619 -2216.619 -0.1884938 -0.18385866 -0.1329068 -0.24871594 -2216.619 0 33213 -2216.619 -2216.619 -0.071625677 0.0064526165 -0.10910294 -0.11222671 -2216.619 0 Loop time of 1.43576 on 1 procs for 281 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 = -2216.61588058 -2216.61895522 -2216.61895522 Force two-norm initial, final = 3.32608 0.00078692 Force max component initial, final = 3.25923 0.000371791 Final line search alpha, max atom move = 1 0.000371791 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76607 | 0.76607 | 0.76607 | 0.0 | 53.36 Neigh | 0.48917 | 0.48917 | 0.48917 | 0.0 | 34.07 Comm | 0.044944 | 0.044944 | 0.044944 | 0.0 | 3.13 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.03 Other | | 0.1351 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 220 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33213 -2216.5954 -2216.5954 61.581895 35.417442 3.8241689 145.50407 -2216.5954 0 33300 -2216.5955 -2216.5955 -2.3774552 -1.4751241 -0.85101093 -4.8062306 -2216.5955 0 33400 -2216.5955 -2216.5955 0.29323159 0.38386666 0.72695259 -0.23112447 -2216.5955 0 33500 -2216.5955 -2216.5955 0.19884734 0.38912839 0.031867735 0.17554588 -2216.5955 0 33600 -2216.5955 -2216.5955 -0.030361736 0.01700098 -0.049721287 -0.058364901 -2216.5955 0 33700 -2216.5955 -2216.5955 -0.03648854 -0.046494556 0.023259357 -0.086230423 -2216.5955 0 33800 -2216.5955 -2216.5955 0.012131815 0.01758682 0.019928005 -0.001119379 -2216.5955 0 33877 -2216.5955 -2216.5955 -0.0011552276 -0.00042126116 -0.0048900623 0.0018456407 -2216.5955 0 Loop time of 1.53812 on 1 procs for 664 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.59540709 -2216.59547034 -2216.59547034 Force two-norm initial, final = 0.502898 2.3194e-05 Force max component initial, final = 0.482073 1.62016e-05 Final line search alpha, max atom move = 1 1.62016e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1809 | 1.1809 | 1.1809 | 0.0 | 76.78 Neigh | 0.17575 | 0.17575 | 0.17575 | 0.0 | 11.43 Comm | 0.051101 | 0.051101 | 0.051101 | 0.0 | 3.32 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.04 Other | | 0.1295 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48218 ave 48218 max 48218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48218 Ave neighs/atom = 415.672 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33877 -2216.7208 -2216.7208 -257.54057 35.11035 -77.210749 -730.5213 -2216.7208 0 33900 -2216.7223 -2216.7223 -11.791933 -15.959394 -13.62693 -5.7894761 -2216.7223 0 34000 -2216.7225 -2216.7225 -4.1567982 -10.973602 -6.9905359 5.4937432 -2216.7225 0 34100 -2216.7225 -2216.7225 -0.097390537 -0.52894536 0.56310673 -0.32633298 -2216.7225 0 34200 -2216.7225 -2216.7225 0.31564926 -0.016043178 -0.18712993 1.1501209 -2216.7225 0 34300 -2216.7225 -2216.7225 0.26937656 0.25825222 0.8337682 -0.28389073 -2216.7225 0 34400 -2216.7225 -2216.7225 -0.069272457 -0.035913889 -0.12945536 -0.042448127 -2216.7225 0 34500 -2216.7225 -2216.7225 0.011034776 0.032200956 -0.076056106 0.076959479 -2216.7225 0 34576 -2216.7225 -2216.7225 -0.0092754233 -0.10452525 -0.00031706053 0.077016044 -2216.7225 0 Loop time of 1.85189 on 1 procs for 699 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 = -2216.72081288 -2216.72250739 -2216.72250739 Force two-norm initial, final = 2.47382 0.000435468 Force max component initial, final = 2.42034 0.000346285 Final line search alpha, max atom move = 1 0.000346285 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3615 | 1.3615 | 1.3615 | 0.0 | 73.52 Neigh | 0.1721 | 0.1721 | 0.1721 | 0.0 | 9.29 Comm | 0.12065 | 0.12065 | 0.12065 | 0.0 | 6.51 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.04 Other | | 0.1967 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48250 ave 48250 max 48250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48250 Ave neighs/atom = 415.948 Neighbor list builds = 180 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34576 -2216.995 -2216.995 -436.64215 147.98973 5.1957356 -1463.1119 -2216.995 0 34600 -2217.0013 -2217.0013 -136.20263 8.4320433 -237.28133 -179.7586 -2217.0013 0 34700 -2217.0023 -2217.0023 26.773729 75.025329 93.935662 -88.639805 -2217.0023 0 34800 -2217.0025 -2217.0025 12.455545 4.5159075 26.373116 6.4776118 -2217.0025 0 34900 -2217.0025 -2217.0025 -0.53517604 -0.52586651 -0.70852698 -0.37113462 -2217.0025 0 35000 -2217.0025 -2217.0025 0.39996814 0.8278743 0.60468776 -0.23265765 -2217.0025 0 35100 -2217.0025 -2217.0025 0.29187386 0.3430018 1.000242 -0.46762221 -2217.0025 0 35200 -2217.0025 -2217.0025 -0.0040515855 0.038512614 0.0036686482 -0.054336019 -2217.0025 0 35300 -2217.0025 -2217.0025 0.0016572096 -0.0012944776 0.016282717 -0.010016611 -2217.0025 0 35309 -2217.0025 -2217.0025 -0.037548065 -0.0017368737 -0.045917848 -0.064989474 -2217.0025 0 Loop time of 2.28897 on 1 procs for 733 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 = -2216.99498168 -2217.0024781 -2217.0024781 Force two-norm initial, final = 4.95641 0.000270894 Force max component initial, final = 4.84721 0.000215306 Final line search alpha, max atom move = 1 0.000215306 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5797 | 1.5797 | 1.5797 | 0.0 | 69.01 Neigh | 0.40546 | 0.40546 | 0.40546 | 0.0 | 17.71 Comm | 0.1373 | 0.1373 | 0.1373 | 0.0 | 6.00 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.04 Other | | 0.1654 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48186 ave 48186 max 48186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48186 Ave neighs/atom = 415.397 Neighbor list builds = 328 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35309 -2217.4232 -2217.4232 -723.44861 170.77248 -28.981562 -2312.1368 -2217.4232 0 35400 -2217.4412 -2217.4412 11.077095 44.278434 22.349392 -33.396542 -2217.4412 0 35500 -2217.4415 -2217.4415 0.19182172 0.43233065 -0.058040554 0.20117506 -2217.4415 0 35600 -2217.4415 -2217.4415 -13.460516 -19.196455 -11.808894 -9.3761995 -2217.4415 0 35700 -2217.4415 -2217.4415 0.58329285 0.029871726 0.17773347 1.5422734 -2217.4415 0 35800 -2217.4415 -2217.4415 0.27628095 0.23527859 0.23731999 0.35624428 -2217.4415 0 35900 -2217.4415 -2217.4415 -0.15696928 -0.11279394 -0.34383839 -0.014275514 -2217.4415 0 36000 -2217.4415 -2217.4415 -0.01226635 0.0022017102 -0.086542607 0.047541846 -2217.4415 0 36100 -2217.4415 -2217.4415 0.18332169 0.21725245 0.13851955 0.19419309 -2217.4415 0 36150 -2217.4415 -2217.4415 -0.0092799436 -0.035188061 0.018490967 -0.011142737 -2217.4415 0 Loop time of 2.18834 on 1 procs for 841 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 = -2217.42321859 -2217.44152347 -2217.44152347 Force two-norm initial, final = 7.80731 0.000142091 Force max component initial, final = 7.65903 0.000116536 Final line search alpha, max atom move = 1 0.000116536 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4453 | 1.4453 | 1.4453 | 0.0 | 66.05 Neigh | 0.4872 | 0.4872 | 0.4872 | 0.0 | 22.26 Comm | 0.082355 | 0.082355 | 0.082355 | 0.0 | 3.76 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.05 Other | | 0.1723 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48138 ave 48138 max 48138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48138 Ave neighs/atom = 414.983 Neighbor list builds = 310 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36150 -2218.0107 -2218.0107 -949.70734 240.82681 5.1933486 -3095.1422 -2218.0107 0 36200 -2218.0413 -2218.0413 61.381268 48.090146 78.238682 57.814977 -2218.0413 0 36300 -2218.0441 -2218.0441 -1.4618529 24.184101 -19.404695 -9.1649655 -2218.0441 0 36400 -2218.0442 -2218.0442 -1.4771595 -1.6676082 -2.3199501 -0.44392022 -2218.0442 0 36500 -2218.0442 -2218.0442 0.42111417 0.46212856 0.61738574 0.18382821 -2218.0442 0 36600 -2218.0442 -2218.0442 0.4328365 -0.76777425 0.62463846 1.4416453 -2218.0442 0 36700 -2218.0442 -2218.0442 -0.16195659 -0.012706267 -0.44209892 -0.031064596 -2218.0442 0 36800 -2218.0442 -2218.0442 0.048953403 0.0085935303 0.069086865 0.069179814 -2218.0442 0 36846 -2218.0442 -2218.0442 -0.041445619 -0.068184407 0.0044093347 -0.060561785 -2218.0442 0 Loop time of 1.88523 on 1 procs for 696 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 = -2218.01070395 -2218.04419951 -2218.04419951 Force two-norm initial, final = 10.4531 0.000372568 Force max component initial, final = 10.2507 0.000225751 Final line search alpha, max atom move = 1 0.000225751 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1844 | 1.1844 | 1.1844 | 0.0 | 62.83 Neigh | 0.43703 | 0.43703 | 0.43703 | 0.0 | 23.18 Comm | 0.10588 | 0.10588 | 0.10588 | 0.0 | 5.62 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.04 Other | | 0.1569 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48138 ave 48138 max 48138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48138 Ave neighs/atom = 414.983 Neighbor list builds = 330 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36846 -2218.766 -2218.766 -1210.8335 261.08311 -17.51786 -3876.0658 -2218.766 0 36900 -2218.816 -2218.816 28.180645 -134.22861 141.92288 76.847661 -2218.816 0 37000 -2218.8194 -2218.8194 55.429343 75.809779 31.255303 59.222946 -2218.8194 0 37100 -2218.8196 -2218.8196 -7.2193311 -15.547454 0.72646832 -6.8370076 -2218.8196 0 37200 -2218.8196 -2218.8196 0.46899712 1.0732418 1.1430268 -0.80927726 -2218.8196 0 37300 -2218.8196 -2218.8196 7.9684786 8.6761926 11.072722 4.1565212 -2218.8196 0 37400 -2218.8196 -2218.8196 -0.25145459 -0.011958375 -0.23710649 -0.5052989 -2218.8196 0 37500 -2218.8196 -2218.8196 0.1450103 0.19321243 0.13020187 0.11161659 -2218.8196 0 37520 -2218.8196 -2218.8196 -0.036979745 -0.029937373 -0.19644036 0.1154385 -2218.8196 0 Loop time of 2.32897 on 1 procs for 674 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 = -2218.76595386 -2218.81963293 -2218.81963293 Force two-norm initial, final = 13.0803 0.000792785 Force max component initial, final = 12.8335 0.000650209 Final line search alpha, max atom move = 1 0.000650209 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2622 | 1.2622 | 1.2622 | 0.0 | 54.20 Neigh | 0.75037 | 0.75037 | 0.75037 | 0.0 | 32.22 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 4.64 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.03 Other | | 0.2073 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48138 ave 48138 max 48138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48138 Ave neighs/atom = 414.983 Neighbor list builds = 450 Dangerous builds = 335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37520 -2219.6999 -2219.6999 -1442.2992 297.26996 4.9092858 -4629.0769 -2219.6999 0 37600 -2219.776 -2219.776 3.2711416 -11.791558 -15.50098 37.105962 -2219.776 0 37700 -2219.7783 -2219.7783 0.53653257 9.7562533 8.2728743 -16.41953 -2219.7783 0 37800 -2219.7784 -2219.7784 0.3280249 6.604691 -5.2100773 -0.41053907 -2219.7784 0 37900 -2219.7784 -2219.7784 -1.6455446 -3.56812 -1.9862585 0.61774472 -2219.7784 0 38000 -2219.7784 -2219.7784 0.072783481 0.08338822 0.037399043 0.097563181 -2219.7784 0 38100 -2219.7784 -2219.7784 0.15322189 0.19830342 0.31985295 -0.058490696 -2219.7784 0 38155 -2219.7784 -2219.7784 -0.090434938 -0.12115137 -0.24725516 0.097101713 -2219.7784 0 Loop time of 2.12994 on 1 procs for 635 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 = -2219.69989788 -2219.77843358 -2219.77843358 Force two-norm initial, final = 15.6185 0.00111388 Force max component initial, final = 15.3215 0.000818076 Final line search alpha, max atom move = 1 0.000818076 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0921 | 1.0921 | 1.0921 | 0.0 | 51.27 Neigh | 0.72639 | 0.72639 | 0.72639 | 0.0 | 34.10 Comm | 0.10984 | 0.10984 | 0.10984 | 0.0 | 5.16 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.03 Other | | 0.2007 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48138 ave 48138 max 48138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48138 Ave neighs/atom = 414.983 Neighbor list builds = 386 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38155 -2220.8221 -2220.8221 -1718.3271 241.51213 -4.826851 -5391.6666 -2220.8221 0 38200 -2220.923 -2220.923 119.79855 -58.313739 133.10754 284.60184 -2220.923 0 38300 -2220.9304 -2220.9304 -106.15135 53.082179 -318.79092 -52.745317 -2220.9304 0 38400 -2220.9308 -2220.9308 2.0316511 1.7530612 4.1211666 0.22072535 -2220.9308 0 38500 -2220.9309 -2220.9309 0.7340259 17.112202 -21.9717 7.0615754 -2220.9309 0 38600 -2220.9309 -2220.9309 5.4921588 26.747509 -9.2860047 -0.98502848 -2220.9309 0 38700 -2220.9309 -2220.9309 0.29326828 0.11286791 0.34676221 0.42017472 -2220.9309 0 38800 -2220.9309 -2220.9309 -0.13853494 -0.12701879 0.0037752623 -0.29236129 -2220.9309 0 38900 -2220.9309 -2220.9309 -0.73412752 -0.45512948 -1.6074168 -0.1398363 -2220.9309 0 39000 -2220.9309 -2220.9309 -0.0018197602 0.00014487257 -0.0027229753 -0.002881178 -2220.9309 0 39100 -2220.9309 -2220.9309 -6.9870038e-06 0.0001447485 -7.42926e-05 -9.1416915e-05 -2220.9309 0 39200 -2220.9309 -2220.9309 -1.5050808e-06 4.2081976e-06 -2.3092875e-05 1.4369435e-05 -2220.9309 0 39264 -2220.9309 -2220.9309 -7.679175e-09 -3.9553651e-08 -7.6948523e-10 1.7285611e-08 -2220.9309 0 Loop time of 3.61132 on 1 procs for 1109 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 = -2220.82212839 -2220.93087443 -2220.93087443 Force two-norm initial, final = 18.1703 9.22116e-10 Force max component initial, final = 17.8383 2.59027e-10 Final line search alpha, max atom move = 1 2.59027e-10 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4227 | 2.4227 | 2.4227 | 0.0 | 67.09 Neigh | 0.73788 | 0.73788 | 0.73788 | 0.0 | 20.43 Comm | 0.11988 | 0.11988 | 0.11988 | 0.0 | 3.32 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.012095 | 0.012095 | 0.012095 | 0.0 | 0.33 Other | | 0.3185 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48202 ave 48202 max 48202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48202 Ave neighs/atom = 415.534 Neighbor list builds = 428 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39264 -2222.1409 -2222.1409 -1980.1077 177.25901 -13.452449 -6104.1295 -2222.1409 0 39300 -2222.2702 -2222.2702 -930.41467 -1157.3801 -621.94591 -1011.918 -2222.2702 0 39400 -2222.2824 -2222.2824 191.99341 -146.78995 178.89793 543.87224 -2222.2824 0 39500 -2222.2839 -2222.2839 2.227347 14.106392 -13.284883 5.8605316 -2222.2839 0 39600 -2222.2839 -2222.2839 -1.8680288 -2.4941113 -0.74725875 -2.3627163 -2222.2839 0 39700 -2222.2839 -2222.2839 2.4324596 0.87149749 0.35524611 6.0706351 -2222.2839 0 39800 -2222.2839 -2222.2839 -0.24717682 -0.23432265 -0.48493861 -0.022269189 -2222.2839 0 39900 -2222.2839 -2222.2839 -0.027896552 0.0044593959 -0.036848862 -0.05130019 -2222.2839 0 40000 -2222.2839 -2222.2839 0.00057813023 0.0069482717 -0.0039870949 -0.0012267862 -2222.2839 0 40100 -2222.2839 -2222.2839 3.1825024e-05 -0.00029549325 0.00065876012 -0.0002677918 -2222.2839 0 40200 -2222.2839 -2222.2839 4.3813861e-07 1.5891817e-06 2.1290589e-07 -4.8767173e-07 -2222.2839 0 40300 -2222.2839 -2222.2839 3.3314972e-08 3.8626279e-07 -2.0462161e-07 -8.1696271e-08 -2222.2839 0 40379 -2222.2839 -2222.2839 6.6653999e-08 1.1599147e-07 2.8061089e-08 5.5909438e-08 -2222.2839 0 Loop time of 2.95185 on 1 procs for 1115 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 = -2222.14086522 -2222.28391798 -2222.28391798 Force two-norm initial, final = 20.5585 4.50238e-10 Force max component initial, final = 20.1858 3.83336e-10 Final line search alpha, max atom move = 1 3.83336e-10 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0171 | 2.0171 | 2.0171 | 0.0 | 68.33 Neigh | 0.53032 | 0.53032 | 0.53032 | 0.0 | 17.97 Comm | 0.13104 | 0.13104 | 0.13104 | 0.0 | 4.44 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.04 Other | | 0.2718 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48234 ave 48234 max 48234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48234 Ave neighs/atom = 415.81 Neighbor list builds = 394 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40379 -2223.659 -2223.659 -2208.2882 64.707185 54.89063 -6744.4625 -2223.659 0 40400 -2223.811 -2223.811 -697.20282 -415.71199 -1418.3364 -257.56004 -2223.811 0 40500 -2223.8346 -2223.8346 -66.489658 39.776234 -376.3044 137.05919 -2223.8346 0 40600 -2223.8375 -2223.8375 -42.28039 -138.44246 31.721583 -20.120289 -2223.8375 0 40700 -2223.8375 -2223.8375 -1.6421833 13.457657 -16.986443 -1.3977641 -2223.8375 0 40800 -2223.8375 -2223.8375 -0.010747765 -0.43588561 0.4377366 -0.03409429 -2223.8375 0 40900 -2223.8375 -2223.8375 -0.12417745 -0.23160336 -0.24512084 0.10419185 -2223.8375 0 41000 -2223.8375 -2223.8375 0.40942291 0.51841432 0.0069398941 0.70291451 -2223.8375 0 41100 -2223.8375 -2223.8375 0.00014739095 0.019281672 -0.03099025 0.012150751 -2223.8375 0 41144 -2223.8375 -2223.8375 0.0017759595 -0.0011858059 0.0042551386 0.0022585459 -2223.8375 0 Loop time of 3.15584 on 1 procs for 765 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 = -2223.65898226 -2223.83753056 -2223.83753056 Force two-norm initial, final = 22.7062 1.78804e-05 Force max component initial, final = 22.2912 1.40563e-05 Final line search alpha, max atom move = 1 1.40563e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8142 | 1.8142 | 1.8142 | 0.0 | 57.49 Neigh | 0.83259 | 0.83259 | 0.83259 | 0.0 | 26.38 Comm | 0.18973 | 0.18973 | 0.18973 | 0.0 | 6.01 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.03 Other | | 0.3182 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48282 ave 48282 max 48282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48282 Ave neighs/atom = 416.224 Neighbor list builds = 409 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41144 -2225.3615 -2225.3615 -2435.1814 -143.70877 101.56234 -7263.3979 -2225.3615 0 41200 -2225.5618 -2225.5618 83.100158 296.09505 146.48294 -193.27752 -2225.5618 0 41300 -2225.5727 -2225.5727 -134.56551 -50.961152 -265.31621 -87.419183 -2225.5727 0 41400 -2225.5734 -2225.5734 15.877888 75.830353 -39.818455 11.621766 -2225.5734 0 41500 -2225.5734 -2225.5734 8.9370477 22.242897 -3.0047013 7.5729472 -2225.5734 0 41600 -2225.5734 -2225.5734 -0.38075873 -0.25018744 -0.42362094 -0.4684678 -2225.5734 0 41700 -2225.5734 -2225.5734 -2.5988797 -6.3912419 -4.0040255 2.5986283 -2225.5734 0 41800 -2225.5734 -2225.5734 0.50795525 0.53117407 0.73492089 0.25777079 -2225.5734 0 41900 -2225.5734 -2225.5734 -0.032635587 -0.090605081 -0.034319781 0.027018101 -2225.5734 0 41934 -2225.5734 -2225.5734 -0.079541849 -0.16621575 -0.041904109 -0.030505691 -2225.5734 0 Loop time of 3.27276 on 1 procs for 790 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 = -2225.36148721 -2225.57342709 -2225.57342709 Force two-norm initial, final = 24.4564 0.000580204 Force max component initial, final = 23.9921 0.000548631 Final line search alpha, max atom move = 1 0.000548631 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9019 | 1.9019 | 1.9019 | 0.0 | 58.11 Neigh | 0.96212 | 0.96212 | 0.96212 | 0.0 | 29.40 Comm | 0.16937 | 0.16937 | 0.16937 | 0.0 | 5.18 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.03 Other | | 0.2383 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48282 ave 48282 max 48282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48282 Ave neighs/atom = 416.224 Neighbor list builds = 468 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41934 -2227.2074 -2227.2074 -2551.562 -361.86834 231.4908 -7524.3085 -2227.2074 0 42000 -2227.4303 -2227.4303 187.7625 689.4691 -27.247421 -98.934182 -2227.4303 0 42100 -2227.4403 -2227.4403 32.268521 35.178001 39.061952 22.565611 -2227.4403 0 42200 -2227.4408 -2227.4408 -4.4688502 6.9669042 -7.4866261 -12.886829 -2227.4408 0 42300 -2227.4408 -2227.4408 -1.2847732 5.3312306 0.68867573 -9.874226 -2227.4408 0 42400 -2227.4408 -2227.4408 16.065181 16.809255 24.112488 7.2738006 -2227.4408 0 42500 -2227.4408 -2227.4408 -0.77686381 1.5250781 -2.3271877 -1.5284819 -2227.4408 0 42600 -2227.4408 -2227.4408 0.23554141 0.14531696 0.35294704 0.20836024 -2227.4408 0 42700 -2227.4408 -2227.4408 0.028068418 0.071563222 -0.0086614008 0.021303433 -2227.4408 0 42800 -2227.4408 -2227.4408 -0.0035233252 -0.0060016883 0.0055103706 -0.010078658 -2227.4408 0 42900 -2227.4408 -2227.4408 -4.2686463e-05 -1.5711288e-05 -4.1525125e-05 -7.0822977e-05 -2227.4408 0 43000 -2227.4408 -2227.4408 -1.1542581e-09 -1.0593891e-08 -2.0527399e-08 2.7658516e-08 -2227.4408 0 43100 -2227.4408 -2227.4408 -2.7827004e-08 -4.4146384e-08 -4.0337466e-08 1.0028378e-09 -2227.4408 0 43121 -2227.4408 -2227.4408 -1.712885e-08 -5.9096842e-09 -1.3132901e-08 -3.2343965e-08 -2227.4408 0 Loop time of 4.19322 on 1 procs for 1187 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.20742023 -2227.44084134 -2227.44084134 Force two-norm initial, final = 25.3693 3.57357e-10 Force max component initial, final = 24.8383 1.06778e-10 Final line search alpha, max atom move = 1 1.06778e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.598 | 2.598 | 2.598 | 0.0 | 61.96 Neigh | 0.95526 | 0.95526 | 0.95526 | 0.0 | 22.78 Comm | 0.16829 | 0.16829 | 0.16829 | 0.0 | 4.01 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.03 Other | | 0.4701 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48282 ave 48282 max 48282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48282 Ave neighs/atom = 416.224 Neighbor list builds = 541 Dangerous builds = 377 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43121 -2229.108 -2229.108 -2568.4962 -687.20635 406.58221 -7424.8645 -2229.108 0 43200 -2229.3329 -2229.3329 125.09767 464.90469 -300.63372 211.02204 -2229.3329 0 43300 -2229.341 -2229.341 -2.2332559 1.9572069 9.34515 -18.002125 -2229.341 0 43400 -2229.3414 -2229.3414 3.7986637 24.67991 -22.034386 8.7504669 -2229.3414 0 43500 -2229.3414 -2229.3414 0.53177992 5.3622153 -2.3906042 -1.3762713 -2229.3414 0 43600 -2229.3415 -2229.3415 0.62634183 0.84594881 0.88301694 0.15005974 -2229.3415 0 43700 -2229.3415 -2229.3415 0.13270081 0.086031218 0.20563605 0.10643517 -2229.3415 0 43800 -2229.3415 -2229.3415 -0.001317607 0.0084892025 -0.012365339 -7.6684046e-05 -2229.3415 0 43900 -2229.3415 -2229.3415 1.1968828e-05 4.9321931e-05 -7.1665114e-05 5.8249666e-05 -2229.3415 0 44000 -2229.3415 -2229.3415 2.2054567e-06 -3.0141906e-05 4.2944218e-05 -6.1859416e-06 -2229.3415 0 44012 -2229.3415 -2229.3415 1.8102689e-05 1.049325e-05 2.4873313e-05 1.8941504e-05 -2229.3415 0 Loop time of 3.10844 on 1 procs for 891 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 = -2229.10795633 -2229.34145278 -2229.34145278 Force two-norm initial, final = 25.1352 1.1336e-07 Force max component initial, final = 24.4944 8.20057e-08 Final line search alpha, max atom move = 1 8.20057e-08 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.99 | 1.99 | 1.99 | 0.0 | 64.02 Neigh | 0.67783 | 0.67783 | 0.67783 | 0.0 | 21.81 Comm | 0.1266 | 0.1266 | 0.1266 | 0.0 | 4.07 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.03 Other | | 0.3128 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 399 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44012 -2230.9167 -2230.9167 -2429.5323 -1079.2879 620.53788 -6829.8467 -2230.9167 0 44100 -2231.1083 -2231.1083 11.353425 332.93258 -705.44143 406.56913 -2231.1083 0 44200 -2231.1141 -2231.1141 -36.387604 -47.114637 -47.947739 -14.100435 -2231.1141 0 44300 -2231.1142 -2231.1142 -22.004601 -46.47067 2.7500234 -22.293156 -2231.1142 0 44400 -2231.1142 -2231.1142 -0.12776284 0.62849378 -0.47658693 -0.53519537 -2231.1142 0 44500 -2231.1142 -2231.1142 0.11999823 0.15631276 0.084192742 0.11948919 -2231.1142 0 44600 -2231.1142 -2231.1142 0.058465962 -0.014053639 0.34136729 -0.15191576 -2231.1142 0 44700 -2231.1142 -2231.1142 0.073936472 0.20123796 -0.07364983 0.094221285 -2231.1142 0 44758 -2231.1142 -2231.1142 -0.058704031 0.0098337697 -0.10126665 -0.084679212 -2231.1142 0 Loop time of 2.51746 on 1 procs for 746 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.91670043 -2231.11423983 -2231.11423983 Force two-norm initial, final = 23.3544 0.000460485 Force max component initial, final = 22.5174 0.000333663 Final line search alpha, max atom move = 1 0.000333663 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5178 | 1.5178 | 1.5178 | 0.0 | 60.29 Neigh | 0.63702 | 0.63702 | 0.63702 | 0.0 | 25.30 Comm | 0.14317 | 0.14317 | 0.14317 | 0.0 | 5.69 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.03 Other | | 0.2185 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48415 ave 48415 max 48415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48415 Ave neighs/atom = 417.371 Neighbor list builds = 396 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44758 -2232.4206 -2232.4206 -1999.5449 -1489.0009 988.67923 -5498.313 -2232.4206 0 44800 -2232.5403 -2232.5403 -37.65834 -17.657896 -98.53493 3.2178038 -2232.5403 0 44900 -2232.5473 -2232.5473 -53.396216 43.37302 -72.717626 -130.84404 -2232.5473 0 45000 -2232.5481 -2232.5481 -4.5902587 -0.39754687 -7.6812818 -5.6919476 -2232.5481 0 45100 -2232.5482 -2232.5482 -2.5856526 -0.85011441 -1.7841329 -5.1227104 -2232.5482 0 45200 -2232.5482 -2232.5482 -0.7094458 -0.355162 -0.74266326 -1.0305121 -2232.5482 0 45300 -2232.5482 -2232.5482 0.0063539061 -0.041201246 -0.070845409 0.13110837 -2232.5482 0 45400 -2232.5482 -2232.5482 0.0073331321 -0.15500694 0.01619413 0.1608122 -2232.5482 0 45500 -2232.5482 -2232.5482 -0.16363154 -0.25767629 -0.12236709 -0.11085124 -2232.5482 0 45600 -2232.5482 -2232.5482 -0.0010789069 -0.001049748 -0.0005898654 -0.0015971074 -2232.5482 0 45700 -2232.5482 -2232.5482 0.0011753292 0.00080213024 -0.00090083332 0.0036246906 -2232.5482 0 45800 -2232.5482 -2232.5482 -1.6728771e-05 3.6151384e-05 -1.1827469e-06 -8.5154951e-05 -2232.5482 0 45900 -2232.5482 -2232.5482 -8.594597e-08 -5.7007851e-07 7.7633673e-08 2.3460693e-07 -2232.5482 0 46000 -2232.5482 -2232.5482 6.3973214e-09 -5.1695406e-09 -5.4889201e-10 2.4910397e-08 -2232.5482 0 46018 -2232.5482 -2232.5482 -2.2812208e-09 -1.1397139e-08 4.7067038e-09 -1.5322744e-10 -2232.5482 0 Loop time of 3.11068 on 1 procs for 1260 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 = -2232.42061249 -2232.54816216 -2232.54816216 Force two-norm initial, final = 19.4246 5.68354e-11 Force max component initial, final = 18.1175 3.75404e-11 Final line search alpha, max atom move = 1 3.75404e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0912 | 2.0912 | 2.0912 | 0.0 | 67.23 Neigh | 0.62905 | 0.62905 | 0.62905 | 0.0 | 20.22 Comm | 0.13415 | 0.13415 | 0.13415 | 0.0 | 4.31 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Modify | 0.0015907 | 0.0015907 | 0.0015907 | 0.0 | 0.05 Other | | 0.2543 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 418 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46018 -2233.399 -2233.399 -1302.0754 -1853.1166 1413.4002 -3466.5098 -2233.399 0 46100 -2233.4486 -2233.4486 114.35129 -19.689531 283.89958 78.843805 -2233.4486 0 46200 -2233.4499 -2233.4499 1.2723994 -6.9491226 -1.7996143 12.565935 -2233.4499 0 46300 -2233.4499 -2233.4499 -0.67532623 -3.8415072 2.1071097 -0.2915812 -2233.4499 0 46400 -2233.4499 -2233.4499 -0.30010904 0.44131729 -2.170789 0.82914459 -2233.4499 0 46500 -2233.4499 -2233.4499 0.35683993 0.24047939 0.58468042 0.24535998 -2233.4499 0 46600 -2233.4499 -2233.4499 0.19455331 0.011096893 0.29808997 0.27447306 -2233.4499 0 46700 -2233.4499 -2233.4499 0.094766786 0.037130551 0.096401336 0.15076847 -2233.4499 0 46800 -2233.4499 -2233.4499 -0.093139031 -0.0087772204 -0.041454982 -0.22918489 -2233.4499 0 46803 -2233.4499 -2233.4499 0.074573722 -0.046977208 0.19047594 0.080222434 -2233.4499 0 Loop time of 2.50997 on 1 procs for 785 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 = -2233.39895151 -2233.44991363 -2233.44991363 Force two-norm initial, final = 13.9717 0.000955721 Force max component initial, final = 11.4177 0.00062706 Final line search alpha, max atom move = 1 0.00062706 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5838 | 1.5838 | 1.5838 | 0.0 | 63.10 Neigh | 0.61294 | 0.61294 | 0.61294 | 0.0 | 24.42 Comm | 0.11916 | 0.11916 | 0.11916 | 0.0 | 4.75 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.04 Other | | 0.1929 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 Neighbor list builds = 374 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46803 -2233.7293 -2233.7293 -415.0995 -1923.4306 1791.5595 -1113.4274 -2233.7293 0 46900 -2233.7359 -2233.7359 -2.3434746 -2.7138916 -1.856244 -2.4602882 -2233.7359 0 47000 -2233.7359 -2233.7359 3.1696708 21.536423 -5.6311983 -6.3962122 -2233.7359 0 47100 -2233.7359 -2233.7359 -0.27833924 1.1155835 -2.9974188 1.0468175 -2233.7359 0 47200 -2233.7359 -2233.7359 0.3369969 -0.0084936672 0.092371428 0.92711294 -2233.7359 0 47300 -2233.7359 -2233.7359 -0.073970433 -1.2217109 0.66088067 0.33891895 -2233.7359 0 47400 -2233.7359 -2233.7359 -0.095572336 0.2291462 -0.43241599 -0.083447217 -2233.7359 0 47500 -2233.7359 -2233.7359 -0.032197779 -0.14128143 0.075527407 -0.030839314 -2233.7359 0 47595 -2233.7359 -2233.7359 -0.047802373 -0.079445763 -0.045121261 -0.018840094 -2233.7359 0 Loop time of 2.13888 on 1 procs for 792 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 = -2233.72930144 -2233.73593955 -2233.73593955 Force two-norm initial, final = 9.43312 0.000341831 Force max component initial, final = 6.33361 0.00026165 Final line search alpha, max atom move = 1 0.00026165 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4963 | 1.4963 | 1.4963 | 0.0 | 69.96 Neigh | 0.42688 | 0.42688 | 0.42688 | 0.0 | 19.96 Comm | 0.065221 | 0.065221 | 0.065221 | 0.0 | 3.05 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.04 Other | | 0.1494 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 282 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47595 -2233.6443 -2233.6443 136.34088 25.518987 20.700033 362.80361 -2233.6443 0 47600 -2233.6445 -2233.6445 -501.39342 -667.02396 -672.85056 -164.30575 -2233.6445 0 47700 -2233.6448 -2233.6448 -0.78041066 -0.52163058 -0.43699238 -1.382609 -2233.6448 0 47800 -2233.6448 -2233.6448 0.062496641 -0.44692751 0.24718775 0.38722968 -2233.6448 0 47900 -2233.6448 -2233.6448 0.050173149 0.078297992 -0.035486007 0.10770746 -2233.6448 0 48000 -2233.6448 -2233.6448 0.014048156 0.030291004 0.0036240162 0.0082294478 -2233.6448 0 48100 -2233.6448 -2233.6448 -0.0056377325 0.0017375588 -0.0090274735 -0.0096232828 -2233.6448 0 48200 -2233.6448 -2233.6448 0.00012792264 0.0078298735 -0.0076560537 0.00020994813 -2233.6448 0 48262 -2233.6448 -2233.6448 -0.00080577798 -0.00059749267 -0.0020346863 0.00021484501 -2233.6448 0 Loop time of 1.3667 on 1 procs for 667 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 = -2233.64429051 -2233.64481012 -2233.64481012 Force two-norm initial, final = 1.22694 7.67245e-06 Force max component initial, final = 1.19457 6.69964e-06 Final line search alpha, max atom move = 1 6.69964e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97723 | 0.97723 | 0.97723 | 0.0 | 71.50 Neigh | 0.20345 | 0.20345 | 0.20345 | 0.0 | 14.89 Comm | 0.063868 | 0.063868 | 0.063868 | 0.0 | 4.67 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.06 Other | | 0.1212 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48262 -2233.3685 -2233.3685 411.23099 -1846.9662 1984.7244 1095.9348 -2233.3685 0 48300 -2233.3745 -2233.3745 9.8565768 -13.739967 -7.9703861 51.280084 -2233.3745 0 48400 -2233.3748 -2233.3748 -7.5452925 -13.262797 0.70211793 -10.075198 -2233.3748 0 48500 -2233.3748 -2233.3748 -1.0760782 -4.9276534 -1.8802918 3.5797106 -2233.3748 0 48600 -2233.3748 -2233.3748 0.12563204 -0.78387373 0.44722197 0.71354788 -2233.3748 0 48700 -2233.3748 -2233.3748 -0.009749101 -0.09254799 -0.070497009 0.1337977 -2233.3748 0 48800 -2233.3748 -2233.3748 -0.025197176 -0.012839261 -0.23324606 0.17049379 -2233.3748 0 48900 -2233.3748 -2233.3748 -0.025692255 -0.05736902 -0.17713793 0.15743018 -2233.3748 0 48902 -2233.3748 -2233.3748 -0.032019388 -0.050329763 0.034381395 -0.080109795 -2233.3748 0 Loop time of 1.52211 on 1 procs for 640 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.36852651 -2233.37479969 -2233.37479969 Force two-norm initial, final = 9.66029 0.00047832 Force max component initial, final = 6.5351 0.00026377 Final line search alpha, max atom move = 1 0.00026377 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94241 | 0.94241 | 0.94241 | 0.0 | 61.91 Neigh | 0.39934 | 0.39934 | 0.39934 | 0.0 | 26.24 Comm | 0.052474 | 0.052474 | 0.052474 | 0.0 | 3.45 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.05 Other | | 0.127 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 256 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48902 -2232.7392 -2232.7392 957.31185 -1639.6326 1992.5446 2519.0235 -2232.7392 0 49000 -2232.7635 -2232.7635 -108.52466 -138.40656 -184.54734 -2.6200711 -2232.7635 0 49100 -2232.7641 -2232.7641 -5.0452049 -7.0863224 2.0630858 -10.112378 -2232.7641 0 49200 -2232.7641 -2232.7641 -0.33175476 1.3884467 3.4611779 -5.8448888 -2232.7641 0 49300 -2232.7641 -2232.7641 -2.5207429 -4.1383716 -3.7570995 0.3332425 -2232.7641 0 49400 -2232.7641 -2232.7641 -0.34010997 -0.017759862 -0.24442249 -0.75814755 -2232.7641 0 49500 -2232.7641 -2232.7641 -0.06790418 0.11014271 -0.3495346 0.035679352 -2232.7641 0 49600 -2232.7641 -2232.7641 0.013569241 0.068301681 -0.03502799 0.0074340317 -2232.7641 0 49700 -2232.7641 -2232.7641 -0.0033864949 -0.0032664184 -0.0019752402 -0.0049178262 -2232.7641 0 49728 -2232.7641 -2232.7641 -0.00050075236 -0.0034492282 -0.0026368948 0.0045838659 -2232.7641 0 Loop time of 1.91337 on 1 procs for 826 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 = -2232.73919679 -2232.76413935 -2232.76413935 Force two-norm initial, final = 12.0084 2.39948e-05 Force max component initial, final = 8.29499 1.50936e-05 Final line search alpha, max atom move = 1 1.50936e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.309 | 1.309 | 1.309 | 0.0 | 68.41 Neigh | 0.36968 | 0.36968 | 0.36968 | 0.0 | 19.32 Comm | 0.068238 | 0.068238 | 0.068238 | 0.0 | 3.57 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.05 Other | | 0.1653 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 338 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49728 -2231.9721 -2231.9721 1263.9124 -1303.2033 1855.5435 3239.397 -2231.9721 0 49800 -2232.0092 -2232.0092 20.756072 43.140739 1.8808339 17.246643 -2232.0092 0 49900 -2232.0101 -2232.0101 -30.806883 -13.14498 -66.695648 -12.58002 -2232.0101 0 50000 -2232.0102 -2232.0102 1.1782264 -0.81173126 6.106366 -1.7599557 -2232.0102 0 50100 -2232.0102 -2232.0102 -0.20349635 0.0049722619 -1.4061596 0.79069824 -2232.0102 0 50200 -2232.0102 -2232.0102 0.11091026 0.16692112 0.23281722 -0.067007573 -2232.0102 0 50300 -2232.0102 -2232.0102 0.014919819 0.14342343 -0.01866687 -0.079997101 -2232.0102 0 50400 -2232.0102 -2232.0102 0.096901691 0.15782369 0.098987552 0.033893826 -2232.0102 0 50445 -2232.0102 -2232.0102 -0.016750472 0.017610644 -0.037195517 -0.030666544 -2232.0102 0 Loop time of 1.94988 on 1 procs for 717 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 = -2231.9721492 -2232.01017235 -2232.01017235 Force two-norm initial, final = 13.2144 0.000170363 Force max component initial, final = 10.6689 0.000122515 Final line search alpha, max atom move = 1 0.000122515 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2193 | 1.2193 | 1.2193 | 0.0 | 62.53 Neigh | 0.44186 | 0.44186 | 0.44186 | 0.0 | 22.66 Comm | 0.097512 | 0.097512 | 0.097512 | 0.0 | 5.00 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.04 Other | | 0.1902 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 340 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50445 -2231.2229 -2231.2229 1280.2933 -1065.5883 1595.73 3310.7381 -2231.2229 0 50500 -2231.2597 -2231.2597 -162.18044 -38.184912 -327.4465 -120.9099 -2231.2597 0 50600 -2231.2607 -2231.2607 -8.1591393 28.463636 -55.80124 2.8601869 -2231.2607 0 50700 -2231.2609 -2231.2609 7.2970326 5.3142879 2.9838552 13.592955 -2231.2609 0 50800 -2231.2609 -2231.2609 -0.61342472 -0.066530897 -1.4893287 -0.28441461 -2231.2609 0 50900 -2231.2609 -2231.2609 0.16925156 -3.8714039 3.4266808 0.95247777 -2231.2609 0 51000 -2231.2609 -2231.2609 -0.45444712 -0.51056467 0.73546611 -1.5882428 -2231.2609 0 51100 -2231.2609 -2231.2609 -0.16482072 -0.79974259 0.14704876 0.15823166 -2231.2609 0 51200 -2231.2609 -2231.2609 0.20771815 0.29145469 0.59468013 -0.26298038 -2231.2609 0 51300 -2231.2609 -2231.2609 -0.0065529366 -0.044958962 0.052652098 -0.027351946 -2231.2609 0 51400 -2231.2609 -2231.2609 0.24453106 0.37691827 0.20775298 0.14892192 -2231.2609 0 51500 -2231.2609 -2231.2609 0.027721234 -0.16327761 0.093432877 0.15300844 -2231.2609 0 51600 -2231.2609 -2231.2609 -0.0050861482 -0.024337195 0.0051147347 0.003964016 -2231.2609 0 51680 -2231.2609 -2231.2609 -0.008878645 0.0025935047 -0.031145424 0.0019159844 -2231.2609 0 Loop time of 3.44849 on 1 procs for 1235 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 = -2231.22293014 -2231.26088815 -2231.26088815 Force two-norm initial, final = 12.8035 0.000108662 Force max component initial, final = 10.9064 0.000102616 Final line search alpha, max atom move = 1 0.000102616 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3435 | 2.3435 | 2.3435 | 0.0 | 67.96 Neigh | 0.62707 | 0.62707 | 0.62707 | 0.0 | 18.18 Comm | 0.10293 | 0.10293 | 0.10293 | 0.0 | 2.98 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.04 Other | | 0.3733 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 360 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51680 -2230.5799 -2230.5799 1050.609 -840.20091 1213.0577 2778.9703 -2230.5799 0 51700 -2230.6037 -2230.6037 -33.777469 -40.472294 -65.145394 4.2852791 -2230.6037 0 51800 -2230.6079 -2230.6079 -0.12030717 -5.5627608 39.215506 -34.013667 -2230.6079 0 51900 -2230.608 -2230.608 2.9000519 -5.1098813 9.6658997 4.1441373 -2230.608 0 52000 -2230.608 -2230.608 0.87172961 1.4852993 1.591855 -0.46196546 -2230.608 0 52100 -2230.608 -2230.608 0.0010932138 -0.027131823 0.014947482 0.015463982 -2230.608 0 52148 -2230.608 -2230.608 0.017820243 0.045561879 -0.0044705889 0.012369439 -2230.608 0 Loop time of 1.962 on 1 procs for 468 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 = -2230.57987432 -2230.60797356 -2230.60797356 Force two-norm initial, final = 10.5472 0.000170654 Force max component initial, final = 9.1568 0.000150171 Final line search alpha, max atom move = 1 0.000150171 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1299 | 1.1299 | 1.1299 | 0.0 | 57.59 Neigh | 0.5747 | 0.5747 | 0.5747 | 0.0 | 29.29 Comm | 0.058697 | 0.058697 | 0.058697 | 0.0 | 2.99 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.03 Other | | 0.198 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 266 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52148 -2230.0891 -2230.0891 833.98277 -579.62095 916.98477 2164.5845 -2230.0891 0 52200 -2230.105 -2230.105 -20.806609 -41.557118 -7.3826196 -13.480088 -2230.105 0 52300 -2230.1059 -2230.1059 37.557336 -5.9810135 36.482946 82.170075 -2230.1059 0 52400 -2230.1059 -2230.1059 -1.5636454 0.47564396 -2.8514584 -2.3151217 -2230.1059 0 52500 -2230.1059 -2230.1059 -0.32020334 -0.079712359 -0.54674575 -0.33415191 -2230.1059 0 52600 -2230.1059 -2230.1059 -0.086512328 -0.061020558 0.040608466 -0.23912489 -2230.1059 0 52700 -2230.1059 -2230.1059 -0.01281475 -0.11040218 0.0031961759 0.068761752 -2230.1059 0 52764 -2230.1059 -2230.1059 0.0055483809 0.013266853 0.0032260421 0.00015224736 -2230.1059 0 Loop time of 1.3498 on 1 procs for 616 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 = -2230.0891445 -2230.10594352 -2230.10594352 Force two-norm initial, final = 8.11635 5.31428e-05 Force max component initial, final = 7.13379 4.37329e-05 Final line search alpha, max atom move = 1 4.37329e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89413 | 0.89413 | 0.89413 | 0.0 | 66.24 Neigh | 0.28175 | 0.28175 | 0.28175 | 0.0 | 20.87 Comm | 0.058594 | 0.058594 | 0.058594 | 0.0 | 4.34 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.05 Other | | 0.1145 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 266 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52764 -2229.7791 -2229.7791 524.35833 -339.13524 538.91725 1373.293 -2229.7791 0 52800 -2229.7854 -2229.7854 -150.68887 -19.363314 -191.90562 -240.79769 -2229.7854 0 52900 -2229.786 -2229.786 2.1622471 3.2230966 1.7048667 1.5587781 -2229.786 0 53000 -2229.786 -2229.786 0.74853217 -0.35626345 2.3197914 0.28206854 -2229.786 0 53100 -2229.786 -2229.786 -0.18503992 -0.61325071 -0.69720514 0.75533609 -2229.786 0 53200 -2229.786 -2229.786 0.01865707 0.0044738805 0.0033396106 0.04815772 -2229.786 0 53300 -2229.786 -2229.786 0.025023598 0.035518081 0.031371892 0.0081808207 -2229.786 0 53400 -2229.786 -2229.786 0.020179838 0.032439086 0.017018967 0.011081462 -2229.786 0 53431 -2229.786 -2229.786 -0.017919686 -0.054631461 -0.041128641 0.042001044 -2229.786 0 Loop time of 1.1999 on 1 procs for 667 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 = -2229.77911274 -2229.7859857 -2229.7859857 Force two-norm initial, final = 5.07786 0.000309856 Force max component initial, final = 4.52666 0.000180101 Final line search alpha, max atom move = 1 0.000180101 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8036 | 0.8036 | 0.8036 | 0.0 | 66.97 Neigh | 0.24192 | 0.24192 | 0.24192 | 0.0 | 20.16 Comm | 0.045647 | 0.045647 | 0.045647 | 0.0 | 3.80 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.06 Other | | 0.1079 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 224 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53431 -2229.6598 -2229.6598 190.69466 -157.1836 201.15625 528.11133 -2229.6598 0 53500 -2229.6609 -2229.6609 17.933538 1.0600863 46.498147 6.2423795 -2229.6609 0 53600 -2229.6609 -2229.6609 -8.6963626 -2.7235546 -4.9014701 -18.464063 -2229.6609 0 53700 -2229.6609 -2229.6609 0.25650491 0.43083103 0.065173009 0.27351069 -2229.6609 0 53800 -2229.6609 -2229.6609 0.05196833 0.070123572 0.025986781 0.059794638 -2229.6609 0 53900 -2229.6609 -2229.6609 -0.042547467 -0.036258966 -0.046687851 -0.044695584 -2229.6609 0 53977 -2229.6609 -2229.6609 3.2354588e-05 -8.5066596e-05 2.1011996e-05 0.00016111836 -2229.6609 0 Loop time of 1.7137 on 1 procs for 546 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 = -2229.6598302 -2229.66089066 -2229.66089066 Force two-norm initial, final = 1.96875 7.51473e-07 Force max component initial, final = 1.74095 5.31131e-07 Final line search alpha, max atom move = 1 5.31131e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1463 | 1.1463 | 1.1463 | 0.0 | 66.89 Neigh | 0.31928 | 0.31928 | 0.31928 | 0.0 | 18.63 Comm | 0.088795 | 0.088795 | 0.088795 | 0.0 | 5.18 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.03 Other | | 0.1586 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 170 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53977 -2229.735 -2229.735 -122.5359 54.033374 -117.63727 -304.00379 -2229.735 0 54000 -2229.7353 -2229.7353 -12.373343 -7.1505287 -16.006294 -13.963207 -2229.7353 0 54100 -2229.7353 -2229.7353 -2.6683807 -0.42916732 -6.9802274 -0.59574723 -2229.7353 0 54200 -2229.7353 -2229.7353 -0.60810098 -0.32297939 -0.085552561 -1.415771 -2229.7353 0 54300 -2229.7353 -2229.7353 0.2278725 0.22386413 -0.015351178 0.47510455 -2229.7353 0 54400 -2229.7353 -2229.7353 -0.022558279 -0.23849031 0.072650326 0.098165143 -2229.7353 0 54500 -2229.7353 -2229.7353 -0.015997381 -0.023921054 0.079644492 -0.10371558 -2229.7353 0 54600 -2229.7353 -2229.7353 -0.0071958172 0.013928886 -0.058185985 0.022669648 -2229.7353 0 54700 -2229.7353 -2229.7353 -0.034342288 -0.11993858 0.022981857 -0.0060701455 -2229.7353 0 54800 -2229.7353 -2229.7353 -0.00062578075 0.017206573 -0.0094438831 -0.009640032 -2229.7353 0 54900 -2229.7353 -2229.7353 -0.00043104117 -0.00053320531 -0.00034007088 -0.00041984732 -2229.7353 0 55000 -2229.7353 -2229.7353 -5.3064007e-06 2.6861401e-05 -1.6332171e-06 -4.1147386e-05 -2229.7353 0 55055 -2229.7353 -2229.7353 8.6008022e-08 -2.6278494e-07 3.1399943e-07 2.0680958e-07 -2229.7353 0 Loop time of 2.18756 on 1 procs for 1078 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 = -2229.73499131 -2229.73532241 -2229.73532241 Force two-norm initial, final = 1.10771 3.72703e-09 Force max component initial, final = 1.0022 1.03513e-09 Final line search alpha, max atom move = 1 1.03513e-09 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7833 | 1.7833 | 1.7833 | 0.0 | 81.52 Neigh | 0.11931 | 0.11931 | 0.11931 | 0.0 | 5.45 Comm | 0.08235 | 0.08235 | 0.08235 | 0.0 | 3.76 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.01 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.05 Other | | 0.2011 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48504 ave 48504 max 48504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48504 Ave neighs/atom = 418.138 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55055 -2230.0015 -2230.0015 -429.12542 263.75097 -430.57789 -1120.5493 -2230.0015 0 55100 -2230.0058 -2230.0058 2.840954 -21.80408 60.500235 -30.173292 -2230.0058 0 55200 -2230.0061 -2230.0061 1.7907546 8.3349754 -9.1256777 6.1629661 -2230.0061 0 55300 -2230.0061 -2230.0061 -1.3022591 -0.17546021 -1.3664011 -2.364916 -2230.0061 0 55400 -2230.0061 -2230.0061 0.036361201 0.062702753 -0.85910415 0.90548501 -2230.0061 0 55500 -2230.0061 -2230.0061 -0.52083775 -0.71196821 -0.24624199 -0.60430303 -2230.0061 0 55600 -2230.0061 -2230.0061 -0.010948562 -0.01325037 -0.0094501456 -0.010145171 -2230.0061 0 55672 -2230.0061 -2230.0061 -0.023836265 -0.010891379 -0.02857997 -0.032037447 -2230.0061 0 Loop time of 1.59641 on 1 procs for 617 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 = -2230.00149052 -2230.00613037 -2230.00613037 Force two-norm initial, final = 4.12086 0.000185188 Force max component initial, final = 3.694 0.000105616 Final line search alpha, max atom move = 1 0.000105616 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92089 | 0.92089 | 0.92089 | 0.0 | 57.69 Neigh | 0.44185 | 0.44185 | 0.44185 | 0.0 | 27.68 Comm | 0.051747 | 0.051747 | 0.051747 | 0.0 | 3.24 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.05 Other | | 0.181 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48560 ave 48560 max 48560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48560 Ave neighs/atom = 418.621 Neighbor list builds = 278 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55672 -2230.4515 -2230.4515 -684.19908 528.57938 -735.78138 -1845.3953 -2230.4515 0 55700 -2230.4629 -2230.4629 -30.276685 6.4596636 -8.0790596 -89.210658 -2230.4629 0 55800 -2230.4645 -2230.4645 8.3542341 -0.39553937 -5.5545142 31.012756 -2230.4645 0 55900 -2230.4646 -2230.4646 -5.789182 12.06382 -17.353208 -12.078158 -2230.4646 0 56000 -2230.4646 -2230.4646 -1.0987031 -2.5182034 0.12227688 -0.9001828 -2230.4646 0 56100 -2230.4646 -2230.4646 -0.34565369 -0.60945986 -0.88328029 0.45577907 -2230.4646 0 56200 -2230.4646 -2230.4646 0.16702123 0.060644542 0.36106887 0.079350281 -2230.4646 0 56272 -2230.4646 -2230.4646 0.14295779 0.020103264 0.28434516 0.12442494 -2230.4646 0 Loop time of 1.64788 on 1 procs for 600 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 = -2230.45151953 -2230.46455933 -2230.46455933 Force two-norm initial, final = 6.89179 0.00103689 Force max component initial, final = 6.08299 0.000937184 Final line search alpha, max atom move = 1 0.000937184 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0931 | 1.0931 | 1.0931 | 0.0 | 66.33 Neigh | 0.30229 | 0.30229 | 0.30229 | 0.0 | 18.34 Comm | 0.061031 | 0.061031 | 0.061031 | 0.0 | 3.70 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.04 Other | | 0.1906 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 266 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56272 -2231.0619 -2231.0619 -921.38283 706.59967 -1026.5434 -2444.2047 -2231.0619 0 56300 -2231.0829 -2231.0829 35.811777 151.98944 89.902648 -134.45676 -2231.0829 0 56400 -2231.0853 -2231.0853 17.316399 43.93735 1.1269079 6.8849382 -2231.0853 0 56500 -2231.0855 -2231.0855 -2.1586036 -2.8727411 -4.8600159 1.2569461 -2231.0855 0 56600 -2231.0855 -2231.0855 0.39258338 -0.93060807 1.4774721 0.63088609 -2231.0855 0 56700 -2231.0855 -2231.0855 -0.091183785 -0.10704886 -0.044338856 -0.12216364 -2231.0855 0 56800 -2231.0855 -2231.0855 -0.021515541 0.0023734095 -0.037750721 -0.02916931 -2231.0855 0 56900 -2231.0855 -2231.0855 -0.012948939 -0.040353982 -0.01701419 0.018521354 -2231.0855 0 56934 -2231.0855 -2231.0855 -0.0083906764 0.010140688 -0.0080945672 -0.02721815 -2231.0855 0 Loop time of 2.16549 on 1 procs for 662 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.06188569 -2231.08553176 -2231.08553176 Force two-norm initial, final = 9.19802 0.000103374 Force max component initial, final = 8.05573 8.97101e-05 Final line search alpha, max atom move = 1 8.97101e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4285 | 1.4285 | 1.4285 | 0.0 | 65.96 Neigh | 0.45881 | 0.45881 | 0.45881 | 0.0 | 21.19 Comm | 0.091951 | 0.091951 | 0.091951 | 0.0 | 4.25 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.03 Other | | 0.1854 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 291 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56934 -2231.7886 -2231.7886 -1078.8348 937.86289 -1314.5942 -2859.7731 -2231.7886 0 57000 -2231.8207 -2231.8207 -170.12762 -277.89153 -45.917884 -186.57344 -2231.8207 0 57100 -2231.8217 -2231.8217 -4.6594831 1.9814179 -2.1469765 -13.812891 -2231.8217 0 57200 -2231.8217 -2231.8217 -2.5263592 -3.8955082 -2.488724 -1.1948453 -2231.8217 0 57300 -2231.8217 -2231.8217 0.4197906 0.1738261 0.27909332 0.80645238 -2231.8217 0 57400 -2231.8217 -2231.8217 -0.078216028 -0.02104615 -0.18268437 -0.030917559 -2231.8217 0 57500 -2231.8217 -2231.8217 0.15072979 -0.044793254 -0.72501025 1.2219929 -2231.8217 0 57600 -2231.8217 -2231.8217 -0.0063492854 -0.0082009255 0.020793619 -0.031640549 -2231.8217 0 57700 -2231.8217 -2231.8217 0.0015484326 -0.011494134 0.0065362385 0.0096031937 -2231.8217 0 57800 -2231.8217 -2231.8217 1.5988759e-06 6.9064055e-05 0.00052222033 -0.00058648775 -2231.8217 0 57900 -2231.8217 -2231.8217 4.1999364e-05 -0.00014438033 5.0705448e-05 0.00021967298 -2231.8217 0 58000 -2231.8217 -2231.8217 0.0001147181 -0.00013802898 -7.1482378e-05 0.00055366566 -2231.8217 0 58010 -2231.8217 -2231.8217 -0.00018993136 0.0010805828 -0.002423864 0.00077348707 -2231.8217 0 Loop time of 2.28703 on 1 procs for 1076 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 = -2231.78861821 -2231.82170068 -2231.82170068 Force two-norm initial, final = 11.0025 9.16891e-06 Force max component initial, final = 9.42361 7.98606e-06 Final line search alpha, max atom move = 1 7.98606e-06 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5406 | 1.5406 | 1.5406 | 0.0 | 67.36 Neigh | 0.36976 | 0.36976 | 0.36976 | 0.0 | 16.17 Comm | 0.10813 | 0.10813 | 0.10813 | 0.0 | 4.73 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.06 Other | | 0.267 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 255 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58010 -2232.5564 -2232.5564 -1161.6388 1163.7418 -1580.179 -3068.4794 -2232.5564 0 58100 -2232.5927 -2232.5927 37.885026 0.67185173 -79.724156 192.70738 -2232.5927 0 58200 -2232.5933 -2232.5933 -3.0552421 -18.846221 13.098757 -3.4182627 -2232.5933 0 58300 -2232.5933 -2232.5933 9.5835824 9.4392275 20.977412 -1.665892 -2232.5933 0 58400 -2232.5933 -2232.5933 2.6539541 3.882592 -1.1618561 5.2411262 -2232.5933 0 58500 -2232.5933 -2232.5933 -0.15356867 -0.053174861 -0.33262294 -0.074908203 -2232.5933 0 58600 -2232.5933 -2232.5933 -0.056618041 -0.077629994 -0.01588179 -0.076342339 -2232.5933 0 58700 -2232.5933 -2232.5933 0.0078295431 0.0082495563 0.0080617612 0.0071773118 -2232.5933 0 58800 -2232.5933 -2232.5933 0.0063522225 0.0058222874 0.0096854851 0.003548895 -2232.5933 0 58900 -2232.5933 -2232.5933 3.588235e-05 4.4974586e-05 3.0962608e-05 3.1709858e-05 -2232.5933 0 58917 -2232.5933 -2232.5933 -2.7812996e-06 -1.4763186e-06 1.9384982e-06 -8.8060785e-06 -2232.5933 0 Loop time of 2.93587 on 1 procs for 907 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 = -2232.55642723 -2232.5933395 -2232.5933395 Force two-norm initial, final = 12.1776 3.07258e-08 Force max component initial, final = 10.1092 2.90134e-08 Final line search alpha, max atom move = 1 2.90134e-08 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0517 | 2.0517 | 2.0517 | 0.0 | 69.88 Neigh | 0.56119 | 0.56119 | 0.56119 | 0.0 | 19.11 Comm | 0.11295 | 0.11295 | 0.11295 | 0.0 | 3.85 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.04 Other | | 0.2088 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 358 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58917 -2233.2394 -2233.2394 -984.71327 1427.3862 -1796.2019 -2585.3242 -2233.2394 0 59000 -2233.2665 -2233.2665 28.694533 52.359719 0.50696084 33.21692 -2233.2665 0 59100 -2233.2677 -2233.2677 20.065807 40.574256 42.433267 -22.810101 -2233.2677 0 59200 -2233.2677 -2233.2677 1.4578118 0.13924478 2.0360716 2.1981191 -2233.2677 0 59300 -2233.2677 -2233.2677 -0.14356345 -0.40681874 -0.32426484 0.30039322 -2233.2677 0 59400 -2233.2677 -2233.2677 -0.36190469 -0.35102757 -0.49813955 -0.23654694 -2233.2677 0 59500 -2233.2677 -2233.2677 0.22834337 1.1159122 -0.12429779 -0.30658432 -2233.2677 0 59600 -2233.2677 -2233.2677 -0.16480807 -0.1214468 -0.22452891 -0.1484485 -2233.2677 0 59646 -2233.2677 -2233.2677 -0.00016000312 0.00090211777 0.00053987314 -0.0019220003 -2233.2677 0 Loop time of 1.62463 on 1 procs for 729 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 = -2233.23939478 -2233.26770852 -2233.26770852 Force two-norm initial, final = 11.5292 1.25878e-05 Force max component initial, final = 8.51544 6.33095e-06 Final line search alpha, max atom move = 1 6.33095e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0295 | 1.0295 | 1.0295 | 0.0 | 63.37 Neigh | 0.39851 | 0.39851 | 0.39851 | 0.0 | 24.53 Comm | 0.074444 | 0.074444 | 0.074444 | 0.0 | 4.58 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.05 Other | | 0.1212 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48600 ave 48600 max 48600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48600 Ave neighs/atom = 418.966 Neighbor list builds = 340 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59646 -2233.6504 -2233.6504 -571.44628 1714.9183 -1906.6534 -1522.6037 -2233.6504 0 59700 -2233.6608 -2233.6608 17.181029 93.273964 -81.064677 39.333798 -2233.6608 0 59800 -2233.6613 -2233.6613 -10.584345 -24.058496 16.430003 -24.124542 -2233.6613 0 59900 -2233.6613 -2233.6613 -2.7823875 0.93757462 -4.6219189 -4.6628183 -2233.6613 0 60000 -2233.6613 -2233.6613 -4.7250959 -4.5168221 -4.3655716 -5.2928942 -2233.6613 0 60100 -2233.6613 -2233.6613 0.10324447 0.17269183 0.0001085394 0.13693305 -2233.6613 0 60200 -2233.6613 -2233.6613 -0.028072273 0.0014706564 -0.048415252 -0.037272222 -2233.6613 0 60300 -2233.6613 -2233.6613 -0.027658266 -0.017452973 -0.03591153 -0.029610295 -2233.6613 0 60377 -2233.6613 -2233.6613 0.019638284 -0.040097657 0.072790085 0.026222423 -2233.6613 0 Loop time of 1.51406 on 1 procs for 731 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.65044143 -2233.6613484 -2233.6613484 Force two-norm initial, final = 9.8803 0.000294935 Force max component initial, final = 6.27887 0.000239739 Final line search alpha, max atom move = 1 0.000239739 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0303 | 1.0303 | 1.0303 | 0.0 | 68.05 Neigh | 0.27186 | 0.27186 | 0.27186 | 0.0 | 17.96 Comm | 0.073751 | 0.073751 | 0.073751 | 0.0 | 4.87 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.05 Other | | 0.1372 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48616 ave 48616 max 48616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48616 Ave neighs/atom = 419.103 Neighbor list builds = 280 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60377 -2233.5741 -2233.5741 130.71362 1923.8853 -1875.7892 344.04473 -2233.5741 0 60400 -2233.5761 -2233.5761 11.452421 19.546074 4.4942005 10.316988 -2233.5761 0 60500 -2233.5762 -2233.5762 0.16771881 1.7854332 -1.6150063 0.33272949 -2233.5762 0 60600 -2233.5762 -2233.5762 -0.1461023 0.32803034 -0.7366032 -0.029734053 -2233.5762 0 60700 -2233.5762 -2233.5762 -0.25632094 0.19550384 -1.3446192 0.38015254 -2233.5762 0 60800 -2233.5762 -2233.5762 -0.004772324 -0.026240776 -0.039861738 0.051785542 -2233.5762 0 60865 -2233.5762 -2233.5762 0.0068987604 0.011935308 0.018749602 -0.0099886288 -2233.5762 0 Loop time of 0.889765 on 1 procs for 488 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 = -2233.57405964 -2233.57619799 -2233.57619799 Force two-norm initial, final = 8.92325 0.000105965 Force max component initial, final = 6.33493 6.17566e-05 Final line search alpha, max atom move = 1 6.17566e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61706 | 0.61706 | 0.61706 | 0.0 | 69.35 Neigh | 0.14986 | 0.14986 | 0.14986 | 0.0 | 16.84 Comm | 0.03291 | 0.03291 | 0.03291 | 0.0 | 3.70 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.05 Other | | 0.08936 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 158 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60865 -2232.853 -2232.853 1076.8135 2006.7865 -1666.9383 2890.5924 -2232.853 0 60900 -2232.8822 -2232.8822 165.89758 -184.4335 431.91188 250.21435 -2232.8822 0 61000 -2232.8851 -2232.8851 -9.0355633 9.4926943 8.2086349 -44.808019 -2232.8851 0 61100 -2232.8853 -2232.8853 0.7130319 -1.0353704 -15.416217 18.590683 -2232.8853 0 61200 -2232.8853 -2232.8853 -2.5371161 -3.6136819 -1.3504812 -2.6471852 -2232.8853 0 61300 -2232.8853 -2232.8853 -1.8858179 -2.4046799 -1.953553 -1.2992208 -2232.8853 0 61400 -2232.8853 -2232.8853 -0.39160224 -0.71128664 -0.2296514 -0.23386868 -2232.8853 0 61500 -2232.8853 -2232.8853 -0.38488842 -1.5711617 0.56860401 -0.15210756 -2232.8853 0 61600 -2232.8853 -2232.8853 -0.057502894 -0.042924711 -0.043325427 -0.086258542 -2232.8853 0 61700 -2232.8853 -2232.8853 0.087327722 0.088689454 0.061208733 0.11208498 -2232.8853 0 61800 -2232.8853 -2232.8853 0.00037406917 -0.00037126296 -0.003210319 0.0047037894 -2232.8853 0 61896 -2232.8853 -2232.8853 -2.5044862e-05 -0.00032599779 1.5701412e-05 0.00023516179 -2232.8853 0 Loop time of 2.84297 on 1 procs for 1031 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 = -2232.85298688 -2232.8853439 -2232.8853439 Force two-norm initial, final = 12.9847 1.39402e-06 Force max component initial, final = 9.51831 1.07346e-06 Final line search alpha, max atom move = 1 1.07346e-06 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0711 | 2.0711 | 2.0711 | 0.0 | 72.85 Neigh | 0.48589 | 0.48589 | 0.48589 | 0.0 | 17.09 Comm | 0.094235 | 0.094235 | 0.094235 | 0.0 | 3.31 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.04 Other | | 0.1903 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 398 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61896 -2231.5033 -2231.5033 2052.5439 1866.9422 -1327.1835 5617.8731 -2231.5033 0 61900 -2231.5171 -2231.5171 -2646.097 -4303.19 -4605.1783 970.07715 -2231.5171 0 62000 -2231.612 -2231.612 -26.358283 21.309065 -28.4067 -71.977216 -2231.612 0 62100 -2231.6139 -2231.6139 -2.2536637 7.7991825 -32.930789 18.370615 -2231.6139 0 62200 -2231.614 -2231.614 -15.799946 -3.6762839 -27.366928 -16.356627 -2231.614 0 62300 -2231.614 -2231.614 7.0012736e-05 -0.35217749 -2.357842 2.7102295 -2231.614 0 62400 -2231.614 -2231.614 0.043024701 -0.71022561 -0.031741107 0.87104082 -2231.614 0 62500 -2231.614 -2231.614 -0.28090413 -0.39060282 -0.39884096 -0.053268594 -2231.614 0 62600 -2231.614 -2231.614 0.00041974175 -0.013031778 0.016160059 -0.0018690555 -2231.614 0 62659 -2231.614 -2231.614 0.010983371 0.0019695382 0.010411136 0.020569438 -2231.614 0 Loop time of 2.08348 on 1 procs for 763 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 = -2231.50333418 -2231.61401474 -2231.61401474 Force two-norm initial, final = 20.3703 7.65043e-05 Force max component initial, final = 18.5024 6.77376e-05 Final line search alpha, max atom move = 1 6.77376e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.312 | 1.312 | 1.312 | 0.0 | 62.97 Neigh | 0.49096 | 0.49096 | 0.49096 | 0.0 | 23.56 Comm | 0.11994 | 0.11994 | 0.11994 | 0.0 | 5.76 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.04 Other | | 0.1596 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 473 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62659 -2229.7267 -2229.7267 2829.8446 1518.1983 -944.40464 7915.7401 -2229.7267 0 62700 -2229.9159 -2229.9159 -303.53542 -864.11907 -122.2623 75.775122 -2229.9159 0 62800 -2229.9291 -2229.9291 21.52747 3.1634755 24.865399 36.553536 -2229.9291 0 62900 -2229.9303 -2229.9303 -29.848156 -28.081067 -23.15837 -38.305031 -2229.9303 0 63000 -2229.9304 -2229.9304 13.35646 10.543534 4.2673346 25.25851 -2229.9304 0 63100 -2229.9304 -2229.9304 2.2659076 -2.346274 4.8996144 4.2443824 -2229.9304 0 63200 -2229.9304 -2229.9304 -0.037675506 0.0013310228 -0.047881756 -0.066475786 -2229.9304 0 63300 -2229.9304 -2229.9304 0.020200366 0.037497515 0.00010209483 0.023001487 -2229.9304 0 63400 -2229.9304 -2229.9304 0.0080091056 -0.025922632 0.025067994 0.024881955 -2229.9304 0 63462 -2229.9304 -2229.9304 -0.0029788586 -0.0029663321 -0.003203212 -0.0027670315 -2229.9304 0 Loop time of 2.39582 on 1 procs for 803 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 = -2229.72667407 -2229.93041478 -2229.93041478 Force two-norm initial, final = 27.2933 1.71633e-05 Force max component initial, final = 26.0797 1.05599e-05 Final line search alpha, max atom move = 1 1.05599e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4903 | 1.4903 | 1.4903 | 0.0 | 62.20 Neigh | 0.60156 | 0.60156 | 0.60156 | 0.0 | 25.11 Comm | 0.10541 | 0.10541 | 0.10541 | 0.0 | 4.40 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.04 Other | | 0.1975 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 436 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63462 -2227.7873 -2227.7873 3215.1346 1054.6574 -613.51328 9204.2596 -2227.7873 0 63500 -2228.0345 -2228.0345 989.04251 1025.9231 1135.1834 806.02103 -2228.0345 0 63600 -2228.0508 -2228.0508 -25.186754 12.753968 -89.770478 1.4562472 -2228.0508 0 63700 -2228.0514 -2228.0514 -0.72814868 -7.1084324 11.107291 -6.1833051 -2228.0514 0 63800 -2228.0515 -2228.0515 7.7081822 27.399113 6.3256438 -10.60021 -2228.0515 0 63900 -2228.0515 -2228.0515 -1.4358795 -1.2453852 0.91429584 -3.9765492 -2228.0515 0 64000 -2228.0515 -2228.0515 -0.0065567016 -0.05619554 0.0079286091 0.028596826 -2228.0515 0 64100 -2228.0515 -2228.0515 0.018624734 -0.0085128864 0.0068208546 0.057566234 -2228.0515 0 64200 -2228.0515 -2228.0515 0.0019347109 0.0022208138 0.001451128 0.0021321909 -2228.0515 0 64220 -2228.0515 -2228.0515 2.9871421e-05 0.00016790365 -0.00012665823 4.8368849e-05 -2228.0515 0 Loop time of 1.86521 on 1 procs for 758 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 = -2227.78726332 -2228.05147169 -2228.05147169 Force two-norm initial, final = 31.2511 3.30245e-06 Force max component initial, final = 30.3404 7.54056e-07 Final line search alpha, max atom move = 1 7.54056e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1439 | 1.1439 | 1.1439 | 0.0 | 61.33 Neigh | 0.48136 | 0.48136 | 0.48136 | 0.0 | 25.81 Comm | 0.061846 | 0.061846 | 0.061846 | 0.0 | 3.32 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.04 Other | | 0.1772 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 406 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64220 -2225.8806 -2225.8806 3326.3135 651.29771 -357.50691 9685.1496 -2225.8806 0 64300 -2226.153 -2226.153 286.05059 139.86069 476.04401 242.24707 -2226.153 0 64400 -2226.1614 -2226.1614 64.75942 45.292822 95.639126 53.346313 -2226.1614 0 64500 -2226.1615 -2226.1615 -2.4053013 -15.821196 19.46793 -10.862638 -2226.1615 0 64600 -2226.1615 -2226.1615 -8.0902762 -4.9245803 -15.975978 -3.3702702 -2226.1615 0 64700 -2226.1615 -2226.1615 7.628291 5.270363 5.6901959 11.924314 -2226.1615 0 64800 -2226.1615 -2226.1615 -0.63177155 -0.9240292 -0.75355097 -0.21773448 -2226.1615 0 64872 -2226.1615 -2226.1615 0.022257716 0.09406254 -0.062189259 0.034899867 -2226.1615 0 Loop time of 1.91946 on 1 procs for 652 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 = -2225.88057412 -2226.16150311 -2226.16150311 Force two-norm initial, final = 32.6924 0.000470098 Force max component initial, final = 31.9446 0.000310483 Final line search alpha, max atom move = 1 0.000310483 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2299 | 1.2299 | 1.2299 | 0.0 | 64.08 Neigh | 0.46712 | 0.46712 | 0.46712 | 0.0 | 24.34 Comm | 0.058882 | 0.058882 | 0.058882 | 0.0 | 3.07 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.04 Other | | 0.1627 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 402 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64872 -2224.1188 -2224.1188 3112.526 184.20988 -199.34053 9352.7087 -2224.1188 0 64900 -2224.3592 -2224.3592 -348.2948 -475.57657 -393.1903 -176.11752 -2224.3592 0 65000 -2224.3744 -2224.3744 -255.88225 -23.565759 -261.72927 -482.35173 -2224.3744 0 65100 -2224.3775 -2224.3775 -19.393244 -11.166721 -13.300233 -33.712777 -2224.3775 0 65200 -2224.3776 -2224.3776 -9.4751192 5.1407565 -28.169364 -5.3967506 -2224.3776 0 65300 -2224.3776 -2224.3776 -0.79248654 2.7681009 -3.3418049 -1.8037556 -2224.3776 0 65400 -2224.3776 -2224.3776 -2.0697092 -2.2108339 -3.3257495 -0.67254428 -2224.3776 0 65500 -2224.3776 -2224.3776 0.23458323 0.041931411 0.050458556 0.61135971 -2224.3776 0 65600 -2224.3776 -2224.3776 -0.90927466 -1.2135928 -0.73001572 -0.78421544 -2224.3776 0 65700 -2224.3776 -2224.3776 0.31594491 0.69841215 -0.02640159 0.27582418 -2224.3776 0 65800 -2224.3776 -2224.3776 0.036910104 -0.01088974 0.078260981 0.043359069 -2224.3776 0 65900 -2224.3776 -2224.3776 0.013185856 0.062724978 -0.02872578 0.005558369 -2224.3776 0 66000 -2224.3776 -2224.3776 0.021180765 0.027064514 0.044873732 -0.0083959504 -2224.3776 0 66100 -2224.3776 -2224.3776 -0.0027522855 -0.0031715531 -0.0025082381 -0.0025770654 -2224.3776 0 66127 -2224.3776 -2224.3776 9.5767099e-05 0.00029682049 0.0014082685 -0.0014177877 -2224.3776 0 Loop time of 3.40351 on 1 procs for 1255 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 = -2224.11882884 -2224.37761916 -2224.37761916 Force two-norm initial, final = 31.5004 6.83111e-06 Force max component initial, final = 30.8679 4.67903e-06 Final line search alpha, max atom move = 1 4.67903e-06 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9246 | 1.9246 | 1.9246 | 0.0 | 56.55 Neigh | 1.0224 | 1.0224 | 1.0224 | 0.0 | 30.04 Comm | 0.16418 | 0.16418 | 0.16418 | 0.0 | 4.82 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.01 Modify | 0.0013268 | 0.0013268 | 0.0013268 | 0.0 | 0.04 Other | | 0.2907 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 581 Dangerous builds = 436 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66127 -2222.5424 -2222.5424 2865.5526 -19.382191 -91.491208 8707.5311 -2222.5424 0 66200 -2222.7592 -2222.7592 182.4644 236.87463 5.6374742 304.88111 -2222.7592 0 66300 -2222.7637 -2222.7637 -3.46513 -16.738076 -1.974432 8.3171178 -2222.7637 0 66400 -2222.7638 -2222.7638 -0.83617535 -5.7146499 -0.085982659 3.2921065 -2222.7638 0 66500 -2222.7638 -2222.7638 -3.3357018 -1.1806042 -9.0313601 0.20485896 -2222.7638 0 66600 -2222.7638 -2222.7638 1.4309265 0.72929884 4.6836569 -1.1201762 -2222.7638 0 66700 -2222.7638 -2222.7638 0.93581273 1.6782888 1.396732 -0.26758264 -2222.7638 0 66800 -2222.7638 -2222.7638 0.42705699 0.75142338 -0.083573813 0.6133214 -2222.7638 0 66875 -2222.7638 -2222.7638 -0.11327968 -0.16881966 -0.12108951 -0.049929867 -2222.7638 0 Loop time of 2.06598 on 1 procs for 748 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 = -2222.54239033 -2222.76377626 -2222.76377626 Force two-norm initial, final = 29.3134 0.000884655 Force max component initial, final = 28.7567 0.000557919 Final line search alpha, max atom move = 1 0.000557919 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3425 | 1.3425 | 1.3425 | 0.0 | 64.98 Neigh | 0.42117 | 0.42117 | 0.42117 | 0.0 | 20.39 Comm | 0.12096 | 0.12096 | 0.12096 | 0.0 | 5.85 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.04 Other | | 0.1804 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 386 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66875 -2221.1693 -2221.1693 2552.6611 -171.68814 -32.43398 7862.1055 -2221.1693 0 66900 -2221.3261 -2221.3261 573.90959 -1615.2781 1077.7198 2259.2872 -2221.3261 0 67000 -2221.3462 -2221.3462 -5.9236561 80.695509 81.936828 -180.40331 -2221.3462 0 67100 -2221.3476 -2221.3476 4.5757854 10.446763 6.6938184 -3.4132255 -2221.3476 0 67200 -2221.3476 -2221.3476 -3.0587588 2.3050792 -5.4138371 -6.0675185 -2221.3476 0 67300 -2221.3476 -2221.3476 0.32727898 0.79181214 0.51900384 -0.32897904 -2221.3476 0 67400 -2221.3476 -2221.3476 -0.20901092 -0.43363877 0.034804798 -0.22819879 -2221.3476 0 67500 -2221.3476 -2221.3476 -0.1513322 0.045990332 -0.041795786 -0.45819113 -2221.3476 0 67600 -2221.3476 -2221.3476 -0.050328393 0.025716704 0.13957682 -0.3162787 -2221.3476 0 67700 -2221.3476 -2221.3476 0.096012927 0.048903458 0.036236601 0.20289872 -2221.3476 0 67729 -2221.3476 -2221.3476 0.067599113 0.05076791 0.11154286 0.040486571 -2221.3476 0 Loop time of 2.02771 on 1 procs for 854 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 = -2221.16933273 -2221.34762452 -2221.34762452 Force two-norm initial, final = 26.4654 0.000436942 Force max component initial, final = 25.9803 0.000368778 Final line search alpha, max atom move = 1 0.000368778 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3239 | 1.3239 | 1.3239 | 0.0 | 65.29 Neigh | 0.46369 | 0.46369 | 0.46369 | 0.0 | 22.87 Comm | 0.070517 | 0.070517 | 0.070517 | 0.0 | 3.48 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.04 Other | | 0.1685 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 448 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67729 -2219.9991 -2219.9991 2177.752 -269.45175 -4.3852845 6807.0931 -2219.9991 0 67800 -2220.1323 -2220.1323 -3.7295959 -140.19369 42.211014 86.793893 -2220.1323 0 67900 -2220.1342 -2220.1342 -1.329589 0.00096604662 -0.83745917 -3.1522738 -2220.1342 0 68000 -2220.1343 -2220.1343 1.1290137 -5.3274573 6.1110179 2.6034805 -2220.1343 0 68100 -2220.1343 -2220.1343 -1.1084004 -2.281989 0.10086164 -1.144074 -2220.1343 0 68200 -2220.1343 -2220.1343 0.37349606 -0.60445914 0.64340023 1.0815471 -2220.1343 0 68300 -2220.1343 -2220.1343 0.26808226 0.58062675 -0.039111165 0.26273119 -2220.1343 0 68400 -2220.1343 -2220.1343 -0.1706937 -0.37000307 0.33052576 -0.47260379 -2220.1343 0 68500 -2220.1343 -2220.1343 0.070620598 0.080968808 -0.010136403 0.14102939 -2220.1343 0 68541 -2220.1343 -2220.1343 -0.04813413 0.015055763 -0.10177759 -0.057680565 -2220.1343 0 Loop time of 2.23105 on 1 procs for 812 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 = -2219.99906599 -2220.13434881 -2220.13434881 Force two-norm initial, final = 22.9307 0.000621449 Force max component initial, final = 22.5067 0.000336663 Final line search alpha, max atom move = 1 0.000336663 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3268 | 1.3268 | 1.3268 | 0.0 | 59.47 Neigh | 0.66265 | 0.66265 | 0.66265 | 0.0 | 29.70 Comm | 0.06412 | 0.06412 | 0.06412 | 0.0 | 2.87 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.04 Other | | 0.1764 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 369 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68541 -2219.0192 -2219.0192 1809.4516 -328.44334 12.166495 5744.6317 -2219.0192 0 68600 -2219.1142 -2219.1142 86.452675 -30.891771 96.72796 193.52184 -2219.1142 0 68700 -2219.1167 -2219.1167 -1.4599562 30.170812 -41.345291 6.7946095 -2219.1167 0 68800 -2219.1169 -2219.1169 -5.6598785 -8.9536544 0.68338206 -8.7093632 -2219.1169 0 68900 -2219.1169 -2219.1169 15.234574 34.195343 2.6386461 8.8697322 -2219.1169 0 69000 -2219.1169 -2219.1169 0.33217324 0.30301034 0.40636955 0.28713984 -2219.1169 0 69100 -2219.1169 -2219.1169 0.19025612 -0.0031953386 0.67976106 -0.10579736 -2219.1169 0 69200 -2219.1169 -2219.1169 0.17899842 0.11697222 0.5123506 -0.092327548 -2219.1169 0 69272 -2219.1169 -2219.1169 0.0039332768 0.058076289 0.022001647 -0.068278105 -2219.1169 0 Loop time of 2.09782 on 1 procs for 731 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.01923304 -2219.11687996 -2219.11687996 Force two-norm initial, final = 19.3709 0.000514402 Force max component initial, final = 19.0033 0.000225865 Final line search alpha, max atom move = 1 0.000225865 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3885 | 1.3885 | 1.3885 | 0.0 | 66.19 Neigh | 0.49119 | 0.49119 | 0.49119 | 0.0 | 23.41 Comm | 0.077139 | 0.077139 | 0.077139 | 0.0 | 3.68 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.04 Other | | 0.1399 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 334 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69272 -2218.2192 -2218.2192 1456.722 -347.47868 5.6465354 4711.998 -2218.2192 0 69300 -2218.2787 -2218.2787 -653.71633 147.80964 -1067.5654 -1041.3932 -2218.2787 0 69400 -2218.2855 -2218.2855 -26.060112 -45.285355 11.906328 -44.80131 -2218.2855 0 69500 -2218.2857 -2218.2857 2.3113098 16.225852 -1.6801044 -7.6118186 -2218.2857 0 69600 -2218.2857 -2218.2857 8.8090855 9.8210256 -1.2565914 17.862822 -2218.2857 0 69700 -2218.2858 -2218.2858 -1.2024176 -0.32481421 0.64804827 -3.9304868 -2218.2858 0 69800 -2218.2858 -2218.2858 -0.45956965 -1.5491159 -1.1419282 1.3123351 -2218.2858 0 69900 -2218.2858 -2218.2858 -0.16147619 -0.31880782 -0.10287237 -0.062748392 -2218.2858 0 69992 -2218.2858 -2218.2858 -0.00085569195 0.0083051377 -0.015432239 0.0045600252 -2218.2858 0 Loop time of 2.15731 on 1 procs for 720 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 = -2218.21920809 -2218.28575818 -2218.28575818 Force two-norm initial, final = 15.9072 9.90014e-05 Force max component initial, final = 15.5941 5.10885e-05 Final line search alpha, max atom move = 1 5.10885e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2875 | 1.2875 | 1.2875 | 0.0 | 59.68 Neigh | 0.55428 | 0.55428 | 0.55428 | 0.0 | 25.69 Comm | 0.12739 | 0.12739 | 0.12739 | 0.0 | 5.91 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.07 Other | | 0.1864 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 440 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69992 -2217.5894 -2217.5894 1143.7266 -306.63388 17.10764 3720.7061 -2217.5894 0 70000 -2217.6174 -2217.6174 -120.89594 -39.569995 -37.845104 -285.27273 -2217.6174 0 70100 -2217.6308 -2217.6308 -47.022338 -124.71844 98.30498 -114.65355 -2217.6308 0 70200 -2217.6314 -2217.6314 1.6699585 1.5791334 6.7658837 -3.3351416 -2217.6314 0 70300 -2217.6314 -2217.6314 -0.90267846 -1.8674783 2.0066746 -2.8472317 -2217.6314 0 70400 -2217.6315 -2217.6315 -0.59876456 -0.95091772 0.34664858 -1.1920245 -2217.6315 0 70500 -2217.6315 -2217.6315 -0.031010163 0.034018898 -0.26107666 0.13402728 -2217.6315 0 70600 -2217.6315 -2217.6315 -0.083290913 -0.17831893 -0.0060320639 -0.065521748 -2217.6315 0 70700 -2217.6315 -2217.6315 -0.678658 -0.66736601 -0.87508478 -0.4935232 -2217.6315 0 70800 -2217.6315 -2217.6315 -0.21701638 -0.29867307 -0.31200285 -0.040373231 -2217.6315 0 70900 -2217.6315 -2217.6315 -0.018899415 -0.03400497 -0.0068391523 -0.015854122 -2217.6315 0 71000 -2217.6315 -2217.6315 -0.0026234238 0.017438553 -0.019409775 -0.0058990491 -2217.6315 0 71100 -2217.6315 -2217.6315 -0.00052725481 0.0064359604 -0.00045455821 -0.0075631666 -2217.6315 0 71200 -2217.6315 -2217.6315 -2.3830417e-06 7.5812955e-06 4.1286996e-06 -1.885912e-05 -2217.6315 0 71300 -2217.6315 -2217.6315 -5.0977092e-08 -1.7657897e-08 -2.9027034e-07 1.5499696e-07 -2217.6315 0 71330 -2217.6315 -2217.6315 -1.2006568e-07 -3.7859789e-08 -7.3199072e-08 -2.4913818e-07 -2217.6315 0 Loop time of 3.20003 on 1 procs for 1338 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 = -2217.589393 -2217.63145249 -2217.63145249 Force two-norm initial, final = 12.5699 1.25638e-09 Force max component initial, final = 12.3179 8.24808e-10 Final line search alpha, max atom move = 1 8.24808e-10 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3769 | 2.3769 | 2.3769 | 0.0 | 74.28 Neigh | 0.43481 | 0.43481 | 0.43481 | 0.0 | 13.59 Comm | 0.11556 | 0.11556 | 0.11556 | 0.0 | 3.61 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.01 Modify | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.05 Other | | 0.2709 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 368 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71330 -2217.1199 -2217.1199 854.64391 -224.19136 13.872026 2774.2511 -2217.1199 0 71400 -2217.1429 -2217.1429 -70.127533 -220.26497 -23.86946 33.751832 -2217.1429 0 71500 -2217.1436 -2217.1436 -17.193671 -30.68804 -23.903318 3.0103439 -2217.1436 0 71600 -2217.1436 -2217.1436 -0.43305635 3.249553 -1.5895155 -2.9592065 -2217.1436 0 71700 -2217.1436 -2217.1436 -1.0690509 -1.247483 -1.0322251 -0.92744477 -2217.1436 0 71800 -2217.1436 -2217.1436 0.24629631 0.12575727 0.12591126 0.48722041 -2217.1436 0 71900 -2217.1436 -2217.1436 -0.16106503 -0.091819532 -0.10069403 -0.29068151 -2217.1436 0 72000 -2217.1436 -2217.1436 0.021985126 0.046013688 0.060477736 -0.040536045 -2217.1436 0 72100 -2217.1436 -2217.1436 -0.12003652 -0.12353466 -0.041550276 -0.19502462 -2217.1436 0 72200 -2217.1436 -2217.1436 -0.00037592253 -5.3234699e-05 -0.00013111766 -0.00094341523 -2217.1436 0 72300 -2217.1436 -2217.1436 -7.0053226e-05 -0.00030769272 0.00015600153 -5.8468488e-05 -2217.1436 0 72400 -2217.1436 -2217.1436 -2.9458933e-05 -2.6578969e-05 -0.00010033235 3.853452e-05 -2217.1436 0 72500 -2217.1436 -2217.1436 1.7354489e-07 3.1115198e-07 6.1736794e-08 1.4774589e-07 -2217.1436 0 72559 -2217.1436 -2217.1436 1.5860116e-08 3.6922891e-08 -5.2001317e-09 1.5857589e-08 -2217.1436 0 Loop time of 4.02769 on 1 procs for 1229 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 = -2217.11994331 -2217.14362066 -2217.14362066 Force two-norm initial, final = 9.37133 1.6593e-10 Force max component initial, final = 9.18719 1.22303e-10 Final line search alpha, max atom move = 1 1.22303e-10 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8553 | 2.8553 | 2.8553 | 0.0 | 70.89 Neigh | 0.7428 | 0.7428 | 0.7428 | 0.0 | 18.44 Comm | 0.10778 | 0.10778 | 0.10778 | 0.0 | 2.68 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0013435 | 0.0013435 | 0.0013435 | 0.0 | 0.03 Other | | 0.3202 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 340 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72559 -2216.805 -2216.805 547.9678 -181.10299 15.398196 1809.6082 -2216.805 0 72600 -2216.8149 -2216.8149 -31.730707 -232.94261 140.29538 -2.54489 -2216.8149 0 72700 -2216.8156 -2216.8156 19.659304 42.67669 60.826379 -44.525158 -2216.8156 0 72800 -2216.8156 -2216.8156 -0.30037396 0.5060922 -0.99319361 -0.41402048 -2216.8156 0 72900 -2216.8156 -2216.8156 0.79038427 4.1407926 -1.0220266 -0.74761319 -2216.8156 0 73000 -2216.8156 -2216.8156 -0.10370583 -0.033262899 -0.08643032 -0.19142426 -2216.8156 0 73020 -2216.8156 -2216.8156 -0.18784729 -0.14347486 -0.27569023 -0.14437678 -2216.8156 0 Loop time of 1.79032 on 1 procs for 461 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 = -2216.80500748 -2216.8155958 -2216.8155958 Force two-norm initial, final = 6.12825 0.00122555 Force max component initial, final = 5.99402 0.000913297 Final line search alpha, max atom move = 1 0.000913297 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0118 | 1.0118 | 1.0118 | 0.0 | 56.52 Neigh | 0.53662 | 0.53662 | 0.53662 | 0.0 | 29.97 Comm | 0.090973 | 0.090973 | 0.090973 | 0.0 | 5.08 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.03 Other | | 0.1503 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 270 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73020 -2216.6396 -2216.6396 292.4083 -94.265113 6.1618623 965.32816 -2216.6396 0 73100 -2216.6426 -2216.6426 -1.4981738 -0.84924559 4.07576 -7.7210358 -2216.6426 0 73200 -2216.6426 -2216.6426 -0.56405992 -2.2839834 -1.4982075 2.0900112 -2216.6426 0 73300 -2216.6426 -2216.6426 0.53367662 1.4371944 0.0045145764 0.15932084 -2216.6426 0 73400 -2216.6426 -2216.6426 -0.089916143 -0.097863117 -0.084725043 -0.087160271 -2216.6426 0 73500 -2216.6426 -2216.6426 0.16507867 0.14794576 0.19828055 0.1490097 -2216.6426 0 73600 -2216.6426 -2216.6426 0.030638706 0.022383578 0.035518459 0.03401408 -2216.6426 0 73700 -2216.6426 -2216.6426 -0.0020443364 -0.01168292 -0.00037463907 0.0059245503 -2216.6426 0 73800 -2216.6426 -2216.6426 0.00060203614 0.0020967502 -0.0026986805 0.0024080387 -2216.6426 0 73896 -2216.6426 -2216.6426 9.674992e-06 5.5790616e-05 1.6753796e-05 -4.3519435e-05 -2216.6426 0 Loop time of 2.88074 on 1 procs for 876 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 = -2216.63964395 -2216.64263745 -2216.64263745 Force two-norm initial, final = 3.26678 2.87655e-07 Force max component initial, final = 3.19796 1.8484e-07 Final line search alpha, max atom move = 1 1.8484e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0517 | 2.0517 | 2.0517 | 0.0 | 71.22 Neigh | 0.41976 | 0.41976 | 0.41976 | 0.0 | 14.57 Comm | 0.085725 | 0.085725 | 0.085725 | 0.0 | 2.98 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.03 Other | | 0.3224 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 232 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73896 -2216.6213 -2216.6213 36.594557 23.04044 -33.287698 120.03093 -2216.6213 0 73900 -2216.6213 -2216.6213 -59.793532 -95.5994 -85.333914 1.5527176 -2216.6213 0 74000 -2216.6213 -2216.6213 0.96989733 4.2496669 -0.25652828 -1.0834466 -2216.6213 0 74100 -2216.6213 -2216.6213 0.078322002 -0.065405109 0.26118664 0.039184477 -2216.6213 0 74200 -2216.6213 -2216.6213 0.0028246198 -0.034091074 0.096728002 -0.054163068 -2216.6213 0 74300 -2216.6213 -2216.6213 4.3932899e-05 -0.00013224237 1.7195145e-05 0.00024684592 -2216.6213 0 74400 -2216.6213 -2216.6213 1.2647043e-06 7.6870253e-06 -4.3169427e-06 4.2403036e-07 -2216.6213 0 74446 -2216.6213 -2216.6213 -4.5030732e-09 1.1988104e-07 -1.5654893e-07 2.3158668e-08 -2216.6213 0 Loop time of 1.67136 on 1 procs for 550 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 = -2216.6212993 -2216.62134635 -2216.62134635 Force two-norm initial, final = 0.425913 1.30698e-09 Force max component initial, final = 0.397673 5.18667e-10 Final line search alpha, max atom move = 1 5.18667e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2327 | 1.2327 | 1.2327 | 0.0 | 73.76 Neigh | 0.13526 | 0.13526 | 0.13526 | 0.0 | 8.09 Comm | 0.063608 | 0.063608 | 0.063608 | 0.0 | 3.81 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.04 Other | | 0.239 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74446 -2216.7486 -2216.7486 -217.05998 61.636299 -3.4394275 -709.37682 -2216.7486 0 74500 -2216.7502 -2216.7502 45.511288 40.192714 41.491619 54.84953 -2216.7502 0 74600 -2216.7503 -2216.7503 2.8408054 4.294049 1.9833007 2.2450665 -2216.7503 0 74700 -2216.7503 -2216.7503 -0.28712536 -0.083331457 -0.5176347 -0.26040992 -2216.7503 0 74800 -2216.7503 -2216.7503 0.58760601 0.74940466 0.022556026 0.99085736 -2216.7503 0 74900 -2216.7503 -2216.7503 -0.15207612 -0.21475905 -0.032422041 -0.20904728 -2216.7503 0 75000 -2216.7503 -2216.7503 -0.031820958 -0.049745086 0.016647146 -0.062364934 -2216.7503 0 75100 -2216.7503 -2216.7503 -0.085452864 -0.022902655 -0.13122167 -0.10223427 -2216.7503 0 75200 -2216.7503 -2216.7503 -0.0039102116 -0.0045964737 -0.0019711594 -0.0051630016 -2216.7503 0 75300 -2216.7503 -2216.7503 2.5002156e-05 0.00082800961 0.0010314399 -0.0017844431 -2216.7503 0 75400 -2216.7503 -2216.7503 0.00032047114 -0.0014419423 -0.00036754198 0.0027708977 -2216.7503 0 75500 -2216.7503 -2216.7503 0.00043852119 -0.002746417 0.00040150691 0.0036604737 -2216.7503 0 75600 -2216.7503 -2216.7503 6.7458686e-07 -3.7876018e-06 4.6782291e-06 1.1331332e-06 -2216.7503 0 75700 -2216.7503 -2216.7503 -8.9547766e-08 -7.3074316e-09 -7.6316344e-08 -1.8501952e-07 -2216.7503 0 75737 -2216.7503 -2216.7503 -5.4989985e-08 -3.0953684e-08 -5.7697093e-08 -7.6319178e-08 -2216.7503 0 Loop time of 3.89109 on 1 procs for 1291 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 = -2216.74859922 -2216.75025834 -2216.75025834 Force two-norm initial, final = 2.39774 3.83732e-10 Force max component initial, final = 2.35025 2.52854e-10 Final line search alpha, max atom move = 1 2.52854e-10 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8994 | 2.8994 | 2.8994 | 0.0 | 74.51 Neigh | 0.35354 | 0.35354 | 0.35354 | 0.0 | 9.09 Comm | 0.15525 | 0.15525 | 0.15525 | 0.0 | 3.99 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 0.04 Other | | 0.4812 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 204 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75737 -2217.0246 -2217.0246 -472.36182 115.34387 -26.03745 -1506.3919 -2217.0246 0 75800 -2217.032 -2217.032 -36.592237 -29.217998 -8.8295588 -71.729154 -2217.032 0 75900 -2217.0323 -2217.0323 -47.162964 -121.56895 -30.331675 10.411736 -2217.0323 0 76000 -2217.0323 -2217.0323 -0.42914952 -1.0618508 -0.1983872 -0.027210538 -2217.0323 0 76100 -2217.0323 -2217.0323 -0.25284578 -0.6406515 0.74249524 -0.86038108 -2217.0323 0 76200 -2217.0323 -2217.0323 -0.031740669 0.034251143 -0.17734358 0.047870428 -2217.0323 0 76300 -2217.0323 -2217.0323 0.015586684 0.17623717 -0.13455902 0.0050818978 -2217.0323 0 76400 -2217.0323 -2217.0323 -0.035323973 -0.19326359 0.13610912 -0.048817458 -2217.0323 0 76500 -2217.0323 -2217.0323 0.0029390324 0.023691826 -0.072990423 0.058115694 -2217.0323 0 76509 -2217.0323 -2217.0323 -0.004024906 -0.030304754 0.07455207 -0.056322033 -2217.0323 0 Loop time of 2.69676 on 1 procs for 772 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 = -2217.02457958 -2217.0323243 -2217.0323243 Force two-norm initial, final = 5.08988 0.000334093 Force max component initial, final = 4.99055 0.000246956 Final line search alpha, max atom move = 1 0.000246956 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.672 | 1.672 | 1.672 | 0.0 | 62.00 Neigh | 0.59295 | 0.59295 | 0.59295 | 0.0 | 21.99 Comm | 0.1865 | 0.1865 | 0.1865 | 0.0 | 6.92 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.03 Other | | 0.2442 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 300 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76509 -2217.4549 -2217.4549 -710.25386 197.33241 -25.264363 -2302.8296 -2217.4549 0 76600 -2217.4729 -2217.4729 -27.330119 -37.381696 13.838501 -58.447161 -2217.4729 0 76700 -2217.4733 -2217.4733 -0.92360937 2.3550845 -2.4522413 -2.6736713 -2217.4733 0 76800 -2217.4733 -2217.4733 -1.891376 -1.6826376 -1.2652165 -2.7262738 -2217.4733 0 76900 -2217.4733 -2217.4733 2.0585182 1.88081 -3.3757847 7.6705293 -2217.4733 0 77000 -2217.4733 -2217.4733 0.42728179 0.090136605 0.71517702 0.47653175 -2217.4733 0 77100 -2217.4733 -2217.4733 0.021267214 0.058112089 -0.032524254 0.038213807 -2217.4733 0 77200 -2217.4733 -2217.4733 0.0091609074 0.036446584 -0.042620195 0.033656333 -2217.4733 0 77300 -2217.4733 -2217.4733 0.0029195642 0.0076871785 0.016143536 -0.015072022 -2217.4733 0 77400 -2217.4733 -2217.4733 -0.00023872876 -0.00053729268 -0.00010859404 -7.0299573e-05 -2217.4733 0 77493 -2217.4733 -2217.4733 -0.00067227003 -0.0010652062 -0.0009644918 1.2887914e-05 -2217.4733 0 Loop time of 3.36054 on 1 procs for 984 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 = -2217.45490107 -2217.47325842 -2217.47325842 Force two-norm initial, final = 7.78455 4.7824e-06 Force max component initial, final = 7.62808 3.52771e-06 Final line search alpha, max atom move = 1 3.52771e-06 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3155 | 2.3155 | 2.3155 | 0.0 | 68.90 Neigh | 0.61857 | 0.61857 | 0.61857 | 0.0 | 18.41 Comm | 0.10974 | 0.10974 | 0.10974 | 0.0 | 3.27 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.03 Other | | 0.3154 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 324 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77493 -2218.0447 -2218.0447 -963.99112 233.27339 -18.134231 -3107.1125 -2218.0447 0 77500 -2218.067 -2218.067 -71.213549 -162.0759 -167.41396 115.84921 -2218.067 0 77600 -2218.0782 -2218.0782 -97.955808 -273.85488 53.015258 -73.027804 -2218.0782 0 77700 -2218.0785 -2218.0785 -0.58409816 7.4964874 -1.403067 -7.8457149 -2218.0785 0 77800 -2218.0785 -2218.0785 -11.042537 -18.178171 -9.5575664 -5.3918748 -2218.0785 0 77900 -2218.0785 -2218.0785 -0.31424393 0.046252709 -2.0697367 1.0807522 -2218.0785 0 78000 -2218.0785 -2218.0785 -0.38056842 -0.87721291 -1.2220424 0.95755005 -2218.0785 0 78068 -2218.0785 -2218.0785 0.031685111 0.062737389 -0.022419284 0.054737228 -2218.0785 0 Loop time of 2.28023 on 1 procs for 575 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 = -2218.04474384 -2218.078514 -2218.078514 Force two-norm initial, final = 10.4915 0.000470524 Force max component initial, final = 10.2902 0.000207713 Final line search alpha, max atom move = 1 0.000207713 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3484 | 1.3484 | 1.3484 | 0.0 | 59.14 Neigh | 0.66006 | 0.66006 | 0.66006 | 0.0 | 28.95 Comm | 0.12444 | 0.12444 | 0.12444 | 0.0 | 5.46 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.03 Other | | 0.1466 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 380 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78068 -2218.8026 -2218.8026 -1197.794 281.65107 1.9031585 -3876.9363 -2218.8026 0 78100 -2218.8504 -2218.8504 -115.79509 -413.7794 255.28131 -188.88719 -2218.8504 0 78200 -2218.8557 -2218.8557 2.8591064 -14.561025 10.423701 12.714643 -2218.8557 0 78300 -2218.8564 -2218.8564 0.13931992 2.5086432 -1.9733379 -0.11734554 -2218.8564 0 78400 -2218.8564 -2218.8564 3.383428 0.49543565 2.7277817 6.9270668 -2218.8564 0 78500 -2218.8564 -2218.8564 -0.16142851 -0.12749244 -0.39663218 0.039839089 -2218.8564 0 78600 -2218.8564 -2218.8564 0.62283714 0.58047777 0.7785343 0.50949935 -2218.8564 0 78700 -2218.8564 -2218.8564 1.7937189 4.4682381 0.25898371 0.65393476 -2218.8564 0 78800 -2218.8564 -2218.8564 0.034807215 -0.063148747 -0.076897789 0.24446818 -2218.8564 0 78900 -2218.8564 -2218.8564 0.0016336801 -0.016301103 0.018888031 0.0023141118 -2218.8564 0 78966 -2218.8564 -2218.8564 0.0048456284 0.1150941 -0.043358166 -0.057199049 -2218.8564 0 Loop time of 3.22692 on 1 procs for 898 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 = -2218.80258681 -2218.85641915 -2218.85641915 Force two-norm initial, final = 13.0884 0.000462849 Force max component initial, final = 12.8362 0.000380925 Final line search alpha, max atom move = 1 0.000380925 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0116 | 2.0116 | 2.0116 | 0.0 | 62.34 Neigh | 0.73559 | 0.73559 | 0.73559 | 0.0 | 22.80 Comm | 0.22362 | 0.22362 | 0.22362 | 0.0 | 6.93 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.03 Other | | 0.2549 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 366 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78966 -2219.739 -2219.739 -1461.7887 282.44474 -21.524527 -4646.2863 -2219.739 0 79000 -2219.8104 -2219.8104 -162.93534 -454.7426 -378.90695 344.84353 -2219.8104 0 79100 -2219.8179 -2219.8179 -33.913269 -50.826171 5.2926627 -56.206299 -2219.8179 0 79200 -2219.8181 -2219.8181 -19.544715 0.92598466 -27.12659 -32.433538 -2219.8181 0 79300 -2219.8181 -2219.8181 -16.022522 -30.627535 12.164082 -29.604113 -2219.8181 0 79400 -2219.8181 -2219.8181 0.076319749 -0.97868754 0.74463383 0.46301295 -2219.8181 0 79500 -2219.8181 -2219.8181 0.53086479 0.48437715 0.55346352 0.5547537 -2219.8181 0 79600 -2219.8181 -2219.8181 -0.084028635 -0.095697483 -0.10622918 -0.050159247 -2219.8181 0 79700 -2219.8181 -2219.8181 0.0040687108 -0.0035178368 0.012390201 0.0033337686 -2219.8181 0 79703 -2219.8181 -2219.8181 0.0020648767 -0.0035899907 0.0056231446 0.0041614763 -2219.8181 0 Loop time of 2.89134 on 1 procs for 737 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 = -2219.73901436 -2219.81810219 -2219.81810219 Force two-norm initial, final = 15.6728 6.4565e-05 Force max component initial, final = 15.3782 1.86046e-05 Final line search alpha, max atom move = 1 1.86046e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6355 | 1.6355 | 1.6355 | 0.0 | 56.57 Neigh | 0.82992 | 0.82992 | 0.82992 | 0.0 | 28.70 Comm | 0.13971 | 0.13971 | 0.13971 | 0.0 | 4.83 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.03 Other | | 0.2851 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 Neighbor list builds = 414 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79703 -2220.8644 -2220.8644 -1710.6453 258.01636 2.8101309 -5392.7625 -2220.8644 0 79800 -2220.9717 -2220.9717 189.70525 228.54964 126.84674 213.71937 -2220.9717 0 79900 -2220.9733 -2220.9733 -2.217838 3.429794 -7.3834235 -2.6998846 -2220.9733 0 80000 -2220.9733 -2220.9733 2.069473 0.27472635 3.2898426 2.6438501 -2220.9733 0 80100 -2220.9733 -2220.9733 0.51857525 2.4896351 0.8294525 -1.7633619 -2220.9733 0 80200 -2220.9733 -2220.9733 -0.10837038 -0.19319214 -0.17302694 0.041107935 -2220.9733 0 80300 -2220.9733 -2220.9733 -0.0013071905 0.00038243057 0.00027045255 -0.0045744545 -2220.9733 0 80361 -2220.9733 -2220.9733 0.00031806663 0.00036430609 8.326367e-06 0.00058156743 -2220.9733 0 Loop time of 2.55563 on 1 procs for 658 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 = -2220.86438503 -2220.97333227 -2220.97333227 Force two-norm initial, final = 18.1769 3.0139e-06 Force max component initial, final = 17.8415 1.92408e-06 Final line search alpha, max atom move = 1 1.92408e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4972 | 1.4972 | 1.4972 | 0.0 | 58.58 Neigh | 0.74414 | 0.74414 | 0.74414 | 0.0 | 29.12 Comm | 0.09817 | 0.09817 | 0.09817 | 0.0 | 3.84 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.03 Other | | 0.2153 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 401 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80361 -2222.1855 -2222.1855 -1971.5851 178.37457 14.12959 -6107.2595 -2222.1855 0 80400 -2222.3159 -2222.3159 -1800.106 -2445.3452 -1573.7803 -1381.1925 -2222.3159 0 80500 -2222.3285 -2222.3285 6.4910238 -35.987616 13.872929 41.587758 -2222.3285 0 80600 -2222.3287 -2222.3287 -3.0842041 12.776379 -5.0575259 -16.971466 -2222.3287 0 80700 -2222.3287 -2222.3287 1.0807412 6.5056695 -2.1743601 -1.0890858 -2222.3287 0 80800 -2222.3287 -2222.3287 0.089591056 -1.6745181 0.38711356 1.5561778 -2222.3287 0 80900 -2222.3287 -2222.3287 -0.23562594 0.22597512 -2.0327756 1.0999227 -2222.3287 0 80930 -2222.3287 -2222.3287 -0.1824823 -0.114354 -0.11520382 -0.31788909 -2222.3287 0 Loop time of 2.33034 on 1 procs for 569 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.18545604 -2222.32873629 -2222.32873629 Force two-norm initial, final = 20.5691 0.00148603 Force max component initial, final = 20.1958 0.00105123 Final line search alpha, max atom move = 1 0.00105123 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.317 | 1.317 | 1.317 | 0.0 | 56.52 Neigh | 0.74064 | 0.74064 | 0.74064 | 0.0 | 31.78 Comm | 0.11875 | 0.11875 | 0.11875 | 0.0 | 5.10 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.03 Other | | 0.1531 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 399 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80930 -2223.7049 -2223.7049 -2209.1968 64.44276 52.734697 -6744.7679 -2223.7049 0 81000 -2223.8774 -2223.8774 -89.54693 9.7226457 182.46049 -460.82392 -2223.8774 0 81100 -2223.8836 -2223.8836 -1.5776143 13.536811 -1.3716128 -16.898041 -2223.8836 0 81200 -2223.8837 -2223.8837 -17.533387 -5.8929467 -15.413546 -31.293669 -2223.8837 0 81300 -2223.8837 -2223.8837 -7.8128954 -7.2422691 -5.377528 -10.818889 -2223.8837 0 81400 -2223.8837 -2223.8837 -0.48656116 -1.5180447 -1.236168 1.2945293 -2223.8837 0 81500 -2223.8837 -2223.8837 1.4539125 1.9947704 -0.01559381 2.3825608 -2223.8837 0 81575 -2223.8837 -2223.8837 0.20566003 0.08295836 0.097982405 0.43603932 -2223.8837 0 Loop time of 2.78989 on 1 procs for 645 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 = -2223.70490273 -2223.88368983 -2223.88368983 Force two-norm initial, final = 22.7071 0.00150351 Force max component initial, final = 22.2918 0.00144117 Final line search alpha, max atom move = 1 0.00144117 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5269 | 1.5269 | 1.5269 | 0.0 | 54.73 Neigh | 0.94124 | 0.94124 | 0.94124 | 0.0 | 33.74 Comm | 0.10236 | 0.10236 | 0.10236 | 0.0 | 3.67 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.03 Other | | 0.2185 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 485 Dangerous builds = 344 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81575 -2225.4072 -2225.4072 -2422.3636 -128.04788 109.45236 -7248.4953 -2225.4072 0 81600 -2225.5917 -2225.5917 88.328017 -70.047514 151.4835 183.54807 -2225.5917 0 81700 -2225.6179 -2225.6179 -19.944453 -18.980908 -30.669245 -10.183205 -2225.6179 0 81800 -2225.6186 -2225.6186 4.3304842 9.9858859 9.3027087 -6.2971421 -2225.6186 0 81900 -2225.6186 -2225.6186 -30.072641 -53.149999 1.5911671 -38.659091 -2225.6186 0 82000 -2225.6186 -2225.6186 0.52862284 -0.74805239 3.6049808 -1.2710599 -2225.6186 0 82100 -2225.6186 -2225.6186 -0.26647648 -0.20105458 -0.4906101 -0.10776476 -2225.6186 0 82200 -2225.6186 -2225.6186 0.30049407 0.37590883 0.35998928 0.1655841 -2225.6186 0 82263 -2225.6186 -2225.6186 0.021008941 0.027394282 -0.0015165123 0.037149054 -2225.6186 0 Loop time of 2.72141 on 1 procs for 688 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 = -2225.40723897 -2225.61863859 -2225.61863859 Force two-norm initial, final = 24.4064 0.000229877 Force max component initial, final = 23.9425 0.000122712 Final line search alpha, max atom move = 1 0.000122712 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5509 | 1.5509 | 1.5509 | 0.0 | 56.99 Neigh | 0.85747 | 0.85747 | 0.85747 | 0.0 | 31.51 Comm | 0.14886 | 0.14886 | 0.14886 | 0.0 | 5.47 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.03 Other | | 0.1633 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 450 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82263 -2227.2493 -2227.2493 -2545.1249 -362.30484 229.99506 -7503.0649 -2227.2493 0 82300 -2227.4606 -2227.4606 -697.61443 108.0056 -1361.9248 -838.92411 -2227.4606 0 82400 -2227.4775 -2227.4775 -69.790881 -237.74142 15.136689 13.232087 -2227.4775 0 82500 -2227.4813 -2227.4813 6.6646657 10.701049 1.2157523 8.0771954 -2227.4813 0 82600 -2227.4815 -2227.4815 3.5800508 11.701672 3.7308166 -4.6923358 -2227.4815 0 82700 -2227.4815 -2227.4815 -5.0758378 0.52123861 1.2533053 -17.002057 -2227.4815 0 82800 -2227.4815 -2227.4815 1.3612101 -0.062411114 4.8321344 -0.68609309 -2227.4815 0 82900 -2227.4815 -2227.4815 0.51905724 0.17024267 0.67005343 0.71687561 -2227.4815 0 83000 -2227.4815 -2227.4815 0.37262597 0.65086089 0.31316881 0.15384822 -2227.4815 0 83100 -2227.4815 -2227.4815 -0.083668875 -0.12864748 -0.28496958 0.16261043 -2227.4815 0 83109 -2227.4815 -2227.4815 0.032592358 -0.19657273 0.18612671 0.1082231 -2227.4815 0 Loop time of 3.38521 on 1 procs for 846 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 = -2227.24930025 -2227.48151926 -2227.48151926 Force two-norm initial, final = 25.2978 0.00104016 Force max component initial, final = 24.7677 0.000648397 Final line search alpha, max atom move = 1 0.000648397 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9469 | 1.9469 | 1.9469 | 0.0 | 57.51 Neigh | 0.9756 | 0.9756 | 0.9756 | 0.0 | 28.82 Comm | 0.22586 | 0.22586 | 0.22586 | 0.0 | 6.67 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.03 Other | | 0.2357 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 548 Dangerous builds = 390 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83109 -2229.1414 -2229.1414 -2572.4895 -691.42692 383.50851 -7409.5502 -2229.1414 0 83200 -2229.367 -2229.367 511.06713 541.07846 344.59344 647.52949 -2229.367 0 83300 -2229.371 -2229.371 -20.724939 30.984686 -76.801513 -16.35799 -2229.371 0 83400 -2229.3716 -2229.3716 6.8963808 -37.692443 23.493214 34.888371 -2229.3716 0 83500 -2229.3717 -2229.3717 -1.5768131 -1.9846018 -1.3916002 -1.3542374 -2229.3717 0 83600 -2229.3717 -2229.3717 11.508143 13.405557 4.9082092 16.210663 -2229.3717 0 83700 -2229.3717 -2229.3717 -0.85514148 -1.2639505 -0.2358489 -1.0656251 -2229.3717 0 83800 -2229.3717 -2229.3717 -0.2415832 0.19209451 -1.0439565 0.12711236 -2229.3717 0 83900 -2229.3717 -2229.3717 0.014916778 -0.070637587 0.056207706 0.059180216 -2229.3717 0 83994 -2229.3717 -2229.3717 0.063341418 -0.040092721 0.09565897 0.13445801 -2229.3717 0 Loop time of 3.46628 on 1 procs for 885 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 = -2229.14144194 -2229.37167469 -2229.37167469 Force two-norm initial, final = 25.0784 0.000584499 Force max component initial, final = 24.4434 0.00044361 Final line search alpha, max atom move = 1 0.00044361 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0311 | 2.0311 | 2.0311 | 0.0 | 58.59 Neigh | 1.0264 | 1.0264 | 1.0264 | 0.0 | 29.61 Comm | 0.14935 | 0.14935 | 0.14935 | 0.0 | 4.31 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.03 Other | | 0.2584 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 Neighbor list builds = 571 Dangerous builds = 398 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83994 -2230.9313 -2230.9313 -2372.6058 -1070.3096 667.08149 -6714.5893 -2230.9313 0 84000 -2231.0575 -2231.0575 -1365.2518 -1234.8971 -1465.7954 -1395.0628 -2231.0575 0 84100 -2231.1226 -2231.1226 51.391925 -20.317511 85.920812 88.572473 -2231.1226 0 84200 -2231.124 -2231.124 -1.3976014 -14.693445 -4.0276217 14.528262 -2231.124 0 84300 -2231.1242 -2231.1242 10.098687 4.0363238 14.594837 11.6649 -2231.1242 0 84400 -2231.1242 -2231.1242 -0.33215081 -0.68893611 -1.7407002 1.4331839 -2231.1242 0 84500 -2231.1242 -2231.1242 3.4293066 1.3866135 2.7063375 6.1949688 -2231.1242 0 84600 -2231.1242 -2231.1242 0.06430252 0.18360606 0.016465546 -0.0071640417 -2231.1242 0 84700 -2231.1242 -2231.1242 -0.16542562 -0.24325628 -0.029540803 -0.22347976 -2231.1242 0 84800 -2231.1242 -2231.1242 0.0066859981 0.002013549 0.024754885 -0.0067104398 -2231.1242 0 84900 -2231.1242 -2231.1242 -0.0010554809 0.00016756328 -0.013264884 0.0099308783 -2231.1242 0 84950 -2231.1242 -2231.1242 0.0070539018 0.012472653 0.0061259728 0.0025630793 -2231.1242 0 Loop time of 2.99734 on 1 procs for 956 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 = -2230.9312836 -2231.1242035 -2231.1242035 Force two-norm initial, final = 22.9876 4.80114e-05 Force max component initial, final = 22.1372 4.10962e-05 Final line search alpha, max atom move = 1 4.10962e-05 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8435 | 1.8435 | 1.8435 | 0.0 | 61.50 Neigh | 0.75962 | 0.75962 | 0.75962 | 0.0 | 25.34 Comm | 0.10438 | 0.10438 | 0.10438 | 0.0 | 3.48 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.04 Other | | 0.2885 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 398 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84950 -2232.4055 -2232.4055 -1956.5069 -1476.1153 1007.8656 -5401.271 -2232.4055 0 85000 -2232.5207 -2232.5207 373.13843 536.57691 576.91049 5.9278758 -2232.5207 0 85100 -2232.5282 -2232.5282 -20.162147 26.863828 -9.1813953 -78.168873 -2232.5282 0 85200 -2232.5283 -2232.5283 0.29747886 -0.59403979 -0.0058272589 1.4923036 -2232.5283 0 85300 -2232.5283 -2232.5283 -0.30540878 -4.1036954 -2.0511324 5.2386015 -2232.5283 0 85400 -2232.5283 -2232.5283 2.9528854 1.2597838 2.583199 5.0156734 -2232.5283 0 85500 -2232.5283 -2232.5283 0.20035781 0.15563796 0.25442234 0.19101312 -2232.5283 0 85600 -2232.5283 -2232.5283 -0.25409269 -0.12443084 -0.21795459 -0.41989262 -2232.5283 0 85700 -2232.5283 -2232.5283 0.0073708116 -0.015855709 0.015427745 0.022540399 -2232.5283 0 85800 -2232.5283 -2232.5283 0.052650731 0.090074703 0.021546086 0.046331402 -2232.5283 0 85900 -2232.5283 -2232.5283 -0.0010833404 -0.002575605 0.0023816423 -0.0030560583 -2232.5283 0 85939 -2232.5283 -2232.5283 -8.5747844e-05 0.00063031305 -0.00051676619 -0.0003707904 -2232.5283 0 Loop time of 3.40796 on 1 procs for 989 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 = -2232.40548981 -2232.528338 -2232.528338 Force two-norm initial, final = 19.1122 3.22876e-06 Force max component initial, final = 17.7977 2.07617e-06 Final line search alpha, max atom move = 1 2.07617e-06 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0578 | 2.0578 | 2.0578 | 0.0 | 60.38 Neigh | 0.84445 | 0.84445 | 0.84445 | 0.0 | 24.78 Comm | 0.14208 | 0.14208 | 0.14208 | 0.0 | 4.17 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.04 Other | | 0.3621 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 386 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85939 -2233.3464 -2233.3464 -1265.0994 -1853.6027 1413.5163 -3355.2117 -2233.3464 0 86000 -2233.3925 -2233.3925 7.8233132 1.0711341 -30.416283 52.815089 -2233.3925 0 86100 -2233.3936 -2233.3936 8.0098669 9.072778 22.573507 -7.616684 -2233.3936 0 86200 -2233.3936 -2233.3936 3.7259374 -3.2453952 -1.1332073 15.556415 -2233.3936 0 86300 -2233.3936 -2233.3936 -0.50581647 -0.18861924 0.90795074 -2.2367809 -2233.3936 0 86400 -2233.3936 -2233.3936 0.14313241 7.8882655 -3.2366475 -4.2222208 -2233.3936 0 86500 -2233.3936 -2233.3936 -0.31715341 -0.17737768 -0.58608155 -0.188001 -2233.3936 0 86600 -2233.3936 -2233.3936 0.20736518 0.38474284 0.32976141 -0.092408722 -2233.3936 0 86693 -2233.3936 -2233.3936 -0.047470342 -0.029827759 -0.059838633 -0.052744633 -2233.3936 0 Loop time of 2.10972 on 1 procs for 754 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 = -2233.34636667 -2233.3936313 -2233.3936313 Force two-norm initial, final = 13.6585 0.000281347 Force max component initial, final = 11.0512 0.000196996 Final line search alpha, max atom move = 1 0.000196996 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2434 | 1.2434 | 1.2434 | 0.0 | 58.93 Neigh | 0.61056 | 0.61056 | 0.61056 | 0.0 | 28.94 Comm | 0.0973 | 0.0973 | 0.0973 | 0.0 | 4.61 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.04 Other | | 0.1575 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48546 ave 48546 max 48546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48546 Ave neighs/atom = 418.5 Neighbor list builds = 444 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86693 -2233.639 -2233.639 -365.61323 -1901.4914 1780.4481 -975.79633 -2233.639 0 86700 -2233.6432 -2233.6432 14.648639 -87.966464 -76.893182 208.80556 -2233.6432 0 86800 -2233.6444 -2233.6444 7.2352745 -1.4290584 10.204332 12.93055 -2233.6444 0 86900 -2233.6444 -2233.6444 1.2448751 3.6808545 -1.1063197 1.1600905 -2233.6444 0 87000 -2233.6444 -2233.6444 0.64158857 1.9922351 1.0397688 -1.1072382 -2233.6444 0 87100 -2233.6444 -2233.6444 0.14434616 0.11591065 0.0028864452 0.31424139 -2233.6444 0 87200 -2233.6444 -2233.6444 0.26262368 0.002612511 0.12034952 0.66490901 -2233.6444 0 87300 -2233.6444 -2233.6444 0.039005427 -0.036323476 0.078839783 0.074499976 -2233.6444 0 87400 -2233.6444 -2233.6444 -0.00044199636 -0.026322436 0.026564204 -0.0015677566 -2233.6444 0 87500 -2233.6444 -2233.6444 0.06766832 0.055055151 0.16917053 -0.021220725 -2233.6444 0 87600 -2233.6444 -2233.6444 0.016024828 0.052294665 0.024489551 -0.028709733 -2233.6444 0 87700 -2233.6444 -2233.6444 0.0088123695 0.012194296 0.0095472942 0.0046955182 -2233.6444 0 87800 -2233.6444 -2233.6444 0.0039515704 -0.029119048 0.024831645 0.016142114 -2233.6444 0 87900 -2233.6444 -2233.6444 -7.0442286e-07 -3.4413067e-06 -1.6860608e-08 1.3448987e-06 -2233.6444 0 87956 -2233.6444 -2233.6444 3.221234e-07 9.8990759e-06 -1.1447109e-05 2.5144034e-06 -2233.6444 0 Loop time of 2.74399 on 1 procs for 1263 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 = -2233.63896782 -2233.64439677 -2233.64439677 Force two-norm initial, final = 9.18603 6.03844e-08 Force max component initial, final = 6.26146 3.76815e-08 Final line search alpha, max atom move = 1 3.76815e-08 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0355 | 2.0355 | 2.0355 | 0.0 | 74.18 Neigh | 0.3105 | 0.3105 | 0.3105 | 0.0 | 11.32 Comm | 0.11496 | 0.11496 | 0.11496 | 0.0 | 4.19 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.05 Other | | 0.2814 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 224 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87956 -2233.3717 -2233.3717 405.80006 76.644151 58.660595 1082.0954 -2233.3717 0 88000 -2233.3759 -2233.3759 58.226263 -22.717022 118.2746 79.121213 -2233.3759 0 88100 -2233.3762 -2233.3762 -0.93482738 0.64120219 0.96301948 -4.4087038 -2233.3762 0 88200 -2233.3762 -2233.3762 -0.45896128 -0.37157782 -0.58160525 -0.42370077 -2233.3762 0 88300 -2233.3762 -2233.3762 -0.29640304 -0.25931607 -0.19596239 -0.43393068 -2233.3762 0 88368 -2233.3762 -2233.3762 0.039276347 0.22036134 0.060810674 -0.16334298 -2233.3762 0 Loop time of 1.71985 on 1 procs for 412 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.3716935 -2233.37623891 -2233.37623891 Force two-norm initial, final = 3.65896 0.00102735 Force max component initial, final = 3.56301 0.000725644 Final line search alpha, max atom move = 1 0.000725644 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0367 | 1.0367 | 1.0367 | 0.0 | 60.28 Neigh | 0.53651 | 0.53651 | 0.53651 | 0.0 | 31.20 Comm | 0.037304 | 0.037304 | 0.037304 | 0.0 | 2.17 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.03 Other | | 0.1088 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 234 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88368 -2233.0287 -2233.0287 514.85556 -1774.0714 1923.3691 1395.269 -2233.0287 0 88400 -2233.0368 -2233.0368 12.72916 -6.4212229 35.240594 9.36811 -2233.0368 0 88500 -2233.0376 -2233.0376 -1.8161189 -11.909878 15.111399 -8.6498772 -2233.0376 0 88600 -2233.0376 -2233.0376 3.9164979 5.5039352 8.1579301 -1.9123716 -2233.0376 0 88700 -2233.0376 -2233.0376 1.5795859 1.5099974 0.88582509 2.3429353 -2233.0376 0 88800 -2233.0376 -2233.0376 0.21090884 0.74041408 0.0067084439 -0.11439601 -2233.0376 0 88900 -2233.0376 -2233.0376 -0.072991768 0.52498889 0.16426292 -0.90822712 -2233.0376 0 89000 -2233.0376 -2233.0376 -0.029496966 -0.063001794 -0.10031612 0.074827016 -2233.0376 0 89100 -2233.0376 -2233.0376 0.0065929109 0.039805584 0.057655431 -0.077682282 -2233.0376 0 89189 -2233.0376 -2233.0376 0.0014044875 0.0013521627 0.0010103688 0.0018509311 -2233.0376 0 Loop time of 2.79672 on 1 procs for 821 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 = -2233.02867577 -2233.03761504 -2233.03761504 Force two-norm initial, final = 9.81483 1.05147e-05 Force max component initial, final = 6.33353 6.0948e-06 Final line search alpha, max atom move = 1 6.0948e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.907 | 1.907 | 1.907 | 0.0 | 68.19 Neigh | 0.54513 | 0.54513 | 0.54513 | 0.0 | 19.49 Comm | 0.096541 | 0.096541 | 0.096541 | 0.0 | 3.45 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.03 Other | | 0.247 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 268 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89189 -2232.3548 -2232.3548 1081.7746 -1518.4191 1969.7164 2794.0263 -2232.3548 0 89200 -2232.3762 -2232.3762 -637.34821 -1485.4632 699.50859 -1126.09 -2232.3762 0 89300 -2232.3839 -2232.3839 -65.09861 -141.35954 -19.815843 -34.120442 -2232.3839 0 89400 -2232.384 -2232.384 -6.8707709 -18.059482 0.068036557 -2.6208674 -2232.384 0 89500 -2232.384 -2232.384 -0.6939111 0.46139289 -0.49010178 -2.0530244 -2232.384 0 89600 -2232.384 -2232.384 -0.7973525 -0.17685311 -1.215019 -1.0001854 -2232.384 0 89700 -2232.384 -2232.384 0.2934868 0.57447509 -0.3018003 0.60778559 -2232.384 0 89800 -2232.384 -2232.384 -0.079541312 0.11245004 -0.23933194 -0.11174204 -2232.384 0 89900 -2232.384 -2232.384 -0.19866056 -0.31752914 -0.038827043 -0.23962549 -2232.384 0 90000 -2232.384 -2232.384 -0.10103128 -0.22473962 -0.03935363 -0.039000589 -2232.384 0 90010 -2232.384 -2232.384 -0.020959232 -0.012691099 -0.025934487 -0.024252109 -2232.384 0 Loop time of 2.52251 on 1 procs for 821 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 = -2232.35478051 -2232.38400776 -2232.38400776 Force two-norm initial, final = 12.4706 0.00020972 Force max component initial, final = 9.2014 8.54093e-05 Final line search alpha, max atom move = 1 8.54093e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6121 | 1.6121 | 1.6121 | 0.0 | 63.91 Neigh | 0.57462 | 0.57462 | 0.57462 | 0.0 | 22.78 Comm | 0.11642 | 0.11642 | 0.11642 | 0.0 | 4.62 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.04 Other | | 0.2181 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 321 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90010 -2231.5669 -2231.5669 1296.1516 -1277.0522 1765.5584 3399.9486 -2231.5669 0 90100 -2231.6069 -2231.6069 -18.058073 87.110045 -108.95939 -32.324878 -2231.6069 0 90200 -2231.6077 -2231.6077 3.6983533 10.162747 2.8193234 -1.8870108 -2231.6077 0 90300 -2231.6077 -2231.6077 2.9718651 6.1369986 4.9638636 -2.185267 -2231.6077 0 90400 -2231.6077 -2231.6077 -0.046502287 -12.839852 14.599754 -1.8994087 -2231.6077 0 90500 -2231.6077 -2231.6077 0.15829897 0.43720678 0.025060129 0.012629999 -2231.6077 0 90600 -2231.6077 -2231.6077 0.54432059 0.37122374 0.97282215 0.28891588 -2231.6077 0 90700 -2231.6077 -2231.6077 -0.20544801 -0.47825317 -0.10776326 -0.030327592 -2231.6077 0 90800 -2231.6077 -2231.6077 -0.010624733 -0.014483089 -0.023861053 0.0064699436 -2231.6077 0 90900 -2231.6077 -2231.6077 -0.0017436272 -0.0012318602 -0.0019984098 -0.0020006115 -2231.6077 0 90937 -2231.6077 -2231.6077 -0.00074094779 -0.0029001198 -7.887118e-05 0.00075614766 -2231.6077 0 Loop time of 3.26785 on 1 procs for 927 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 = -2231.56686487 -2231.60772899 -2231.60772899 Force two-norm initial, final = 13.504 1.17947e-05 Force max component initial, final = 11.199 9.55661e-06 Final line search alpha, max atom move = 1 9.55661e-06 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1637 | 2.1637 | 2.1637 | 0.0 | 66.21 Neigh | 0.58931 | 0.58931 | 0.58931 | 0.0 | 18.03 Comm | 0.15273 | 0.15273 | 0.15273 | 0.0 | 4.67 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.03 Other | | 0.3608 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 352 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90937 -2230.8089 -2230.8089 1269.8178 -1028.1121 1495.8511 3341.7143 -2230.8089 0 91000 -2230.8468 -2230.8468 28.797171 -14.948047 49.995538 51.344021 -2230.8468 0 91100 -2230.8479 -2230.8479 -15.70562 -21.366547 -25.506781 -0.24353186 -2230.8479 0 91200 -2230.8479 -2230.8479 -2.6166294 0.074442474 -5.0541984 -2.8701322 -2230.8479 0 91300 -2230.8479 -2230.8479 1.7308069 6.3768652 -1.5972718 0.41282739 -2230.8479 0 91400 -2230.8479 -2230.8479 -0.22235852 -0.052139848 0.24630353 -0.86123924 -2230.8479 0 91500 -2230.8479 -2230.8479 -0.013589868 -0.02609425 -0.03762541 0.022950055 -2230.8479 0 91520 -2230.8479 -2230.8479 -0.071360957 0.012588103 -0.20237857 -0.024292407 -2230.8479 0 Loop time of 2.54011 on 1 procs for 583 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 = -2230.80885493 -2230.84790834 -2230.84790834 Force two-norm initial, final = 12.7355 0.000693795 Force max component initial, final = 11.0098 0.00066687 Final line search alpha, max atom move = 1 0.00066687 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5628 | 1.5628 | 1.5628 | 0.0 | 61.53 Neigh | 0.7447 | 0.7447 | 0.7447 | 0.0 | 29.32 Comm | 0.1157 | 0.1157 | 0.1157 | 0.0 | 4.55 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.03 Other | | 0.116 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 350 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91520 -2230.1639 -2230.1639 1054.9906 -806.39865 1150.5666 2820.8039 -2230.1639 0 91600 -2230.1917 -2230.1917 -49.388838 -28.253202 -0.71815196 -119.19516 -2230.1917 0 91700 -2230.1925 -2230.1925 -4.5781194 -4.3665985 -5.9242966 -3.4434631 -2230.1925 0 91800 -2230.1925 -2230.1925 4.5075671 8.7335046 1.8220737 2.9671228 -2230.1925 0 91900 -2230.1925 -2230.1925 -0.11076042 -0.81719801 1.9219246 -1.4370079 -2230.1925 0 92000 -2230.1925 -2230.1925 -0.035037301 0.12856608 0.46686595 -0.70054393 -2230.1925 0 92057 -2230.1925 -2230.1925 -0.0018176602 0.0012526064 0.0006748165 -0.0073804034 -2230.1925 0 Loop time of 2.23365 on 1 procs for 537 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 = -2230.16388758 -2230.19254427 -2230.19254427 Force two-norm initial, final = 10.5682 5.9689e-05 Force max component initial, final = 9.29576 2.43207e-05 Final line search alpha, max atom move = 1 2.43207e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.339 | 1.339 | 1.339 | 0.0 | 59.95 Neigh | 0.6343 | 0.6343 | 0.6343 | 0.0 | 28.40 Comm | 0.081044 | 0.081044 | 0.081044 | 0.0 | 3.63 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.03 Other | | 0.1785 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 292 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92057 -2229.6745 -2229.6745 815.95286 -541.54384 828.92954 2160.4729 -2229.6745 0 92100 -2229.69 -2229.69 128.86085 -144.28708 160.38192 370.48772 -2229.69 0 92200 -2229.6911 -2229.6911 18.726443 35.502641 5.0903538 15.586335 -2229.6911 0 92300 -2229.6913 -2229.6913 7.6651343 -7.9662067 20.402326 10.559283 -2229.6913 0 92400 -2229.6913 -2229.6913 0.044525544 -0.36590217 -0.34645876 0.84593756 -2229.6913 0 92500 -2229.6913 -2229.6913 0.045259489 0.061191093 0.11113594 -0.03654857 -2229.6913 0 92516 -2229.6913 -2229.6913 0.20240547 0.17471332 0.21608272 0.21642036 -2229.6913 0 Loop time of 2.03424 on 1 procs for 459 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 = -2229.67446492 -2229.69126084 -2229.69126084 Force two-norm initial, final = 7.97358 0.00118127 Force max component initial, final = 7.12112 0.000713325 Final line search alpha, max atom move = 1 0.000713325 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.239 | 1.239 | 1.239 | 0.0 | 60.91 Neigh | 0.57593 | 0.57593 | 0.57593 | 0.0 | 28.31 Comm | 0.081232 | 0.081232 | 0.081232 | 0.0 | 3.99 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.03 Other | | 0.1374 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 290 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92516 -2229.3666 -2229.3666 537.29628 -338.99346 550.18848 1400.6938 -2229.3666 0 92600 -2229.3734 -2229.3734 -60.758153 -71.170262 -70.397643 -40.706553 -2229.3734 0 92700 -2229.3735 -2229.3735 -2.3418951 0.52045093 -6.108117 -1.4380193 -2229.3735 0 92800 -2229.3735 -2229.3735 -0.60253658 -5.8855231 1.3650938 2.7128195 -2229.3735 0 92900 -2229.3735 -2229.3735 0.10128696 -0.071449739 -1.1290103 1.5043209 -2229.3735 0 93000 -2229.3735 -2229.3735 -0.26065289 -0.72544708 0.025783556 -0.082295142 -2229.3735 0 93100 -2229.3735 -2229.3735 -0.035815169 0.032959 -0.058364418 -0.082040088 -2229.3735 0 93200 -2229.3735 -2229.3735 0.016137436 -0.011993309 -0.0043182462 0.064723862 -2229.3735 0 93300 -2229.3735 -2229.3735 -0.00029118832 -0.0008928261 0.00010833793 -8.9076778e-05 -2229.3735 0 93365 -2229.3735 -2229.3735 4.6420849e-07 -1.6006009e-05 1.0213603e-05 7.1850316e-06 -2229.3735 0 Loop time of 2.53439 on 1 procs for 849 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.36657899 -2229.37351697 -2229.37351697 Force two-norm initial, final = 5.1721 6.95511e-08 Force max component initial, final = 4.61755 5.27729e-08 Final line search alpha, max atom move = 1 5.27729e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9433 | 1.9433 | 1.9433 | 0.0 | 76.68 Neigh | 0.31062 | 0.31062 | 0.31062 | 0.0 | 12.26 Comm | 0.062192 | 0.062192 | 0.062192 | 0.0 | 2.45 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.04 Other | | 0.2171 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 250 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93365 -2229.2501 -2229.2501 186.51813 -150.50529 187.20263 522.85704 -2229.2501 0 93400 -2229.2511 -2229.2511 63.880852 53.374865 86.113395 52.154297 -2229.2511 0 93500 -2229.2512 -2229.2512 2.1666554 -10.24778 5.2650596 11.482687 -2229.2512 0 93600 -2229.2512 -2229.2512 0.5137742 0.60551083 0.57454327 0.3612685 -2229.2512 0 93700 -2229.2512 -2229.2512 -0.76144437 -0.62809635 0.18402118 -1.8402579 -2229.2512 0 93800 -2229.2512 -2229.2512 -0.019200309 -0.014881516 -0.015009626 -0.027709786 -2229.2512 0 93900 -2229.2512 -2229.2512 -0.022272892 -0.023638141 -0.02825641 -0.014924124 -2229.2512 0 94000 -2229.2512 -2229.2512 -0.023601111 -0.028518135 -0.034840701 -0.0074444964 -2229.2512 0 94100 -2229.2512 -2229.2512 0.065069763 0.091384733 0.056292645 0.047531912 -2229.2512 0 94200 -2229.2512 -2229.2512 8.9834502e-05 0.00021585022 1.3684199e-05 3.9969088e-05 -2229.2512 0 94300 -2229.2512 -2229.2512 1.3257405e-07 1.3922053e-06 -1.938499e-06 9.4401592e-07 -2229.2512 0 94342 -2229.2512 -2229.2512 -8.3778337e-08 -4.5908353e-08 -1.179681e-07 -8.7458561e-08 -2229.2512 0 Loop time of 3.36791 on 1 procs for 977 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 = -2229.25014258 -2229.25117383 -2229.25117383 Force two-norm initial, final = 1.93183 5.23829e-10 Force max component initial, final = 1.72384 3.88949e-10 Final line search alpha, max atom move = 1 3.88949e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5298 | 2.5298 | 2.5298 | 0.0 | 75.11 Neigh | 0.34644 | 0.34644 | 0.34644 | 0.0 | 10.29 Comm | 0.12349 | 0.12349 | 0.12349 | 0.0 | 3.67 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.03 Other | | 0.3668 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 192 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94342 -2229.327 -2229.327 -125.60402 54.28909 -115.55748 -315.54366 -2229.327 0 94400 -2229.3273 -2229.3273 9.5534518 -4.754454 11.433197 21.981612 -2229.3273 0 94500 -2229.3274 -2229.3274 3.7575347 10.378804 0.054811336 0.83898913 -2229.3274 0 94600 -2229.3274 -2229.3274 -0.019116701 0.81122727 -0.85792562 -0.01065175 -2229.3274 0 94700 -2229.3274 -2229.3274 -0.63968752 -0.81249621 -1.3635141 0.25694777 -2229.3274 0 94800 -2229.3274 -2229.3274 -0.12176825 -0.071813318 -0.06149805 -0.23199337 -2229.3274 0 94900 -2229.3274 -2229.3274 0.0097942462 0.011255062 0.011172113 0.0069555643 -2229.3274 0 95000 -2229.3274 -2229.3274 -0.00062502508 -0.00033074182 -0.0003299392 -0.0012143942 -2229.3274 0 95100 -2229.3274 -2229.3274 -5.6701292e-06 -3.2027842e-05 -2.3031433e-05 3.8048887e-05 -2229.3274 0 95148 -2229.3274 -2229.3274 -3.5972134e-08 -9.1192231e-08 1.5680163e-07 -1.735258e-07 -2229.3274 0 Loop time of 2.79207 on 1 procs for 806 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 = -2229.326999 -2229.32735383 -2229.32735383 Force two-norm initial, final = 1.14151 2.39657e-09 Force max component initial, final = 1.04038 5.72131e-10 Final line search alpha, max atom move = 1 5.72131e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0243 | 2.0243 | 2.0243 | 0.0 | 72.50 Neigh | 0.38792 | 0.38792 | 0.38792 | 0.0 | 13.89 Comm | 0.14936 | 0.14936 | 0.14936 | 0.0 | 5.35 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.03 Other | | 0.2293 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 174 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95148 -2229.5954 -2229.5954 -426.40328 271.26202 -412.20538 -1138.2665 -2229.5954 0 95200 -2229.5999 -2229.5999 14.511481 42.051692 -39.309991 40.792742 -2229.5999 0 95300 -2229.6001 -2229.6001 3.1517875 2.4647291 3.4821027 3.5085309 -2229.6001 0 95400 -2229.6002 -2229.6002 -1.0915402 -2.9033648 1.3503581 -1.721614 -2229.6002 0 95500 -2229.6002 -2229.6002 0.86224663 2.5186217 0.039551182 0.028566985 -2229.6002 0 95600 -2229.6002 -2229.6002 0.072823751 0.022412471 0.044877432 0.15118135 -2229.6002 0 95700 -2229.6002 -2229.6002 -0.030184698 -0.015934227 -0.013263249 -0.061356618 -2229.6002 0 95800 -2229.6002 -2229.6002 -0.0011063125 -0.0015438632 0.0026612239 -0.0044362982 -2229.6002 0 95900 -2229.6002 -2229.6002 0.00058836626 0.00012561646 -6.5797942e-05 0.0017052803 -2229.6002 0 96000 -2229.6002 -2229.6002 -1.9684304e-06 -9.2762195e-06 7.1415466e-06 -3.7706184e-06 -2229.6002 0 96001 -2229.6002 -2229.6002 1.5823315e-07 -4.5059125e-07 -1.1892037e-07 1.0442111e-06 -2229.6002 0 Loop time of 3.1556 on 1 procs for 853 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 = -2229.59540847 -2229.60016085 -2229.60016085 Force two-norm initial, final = 4.16049 5.38894e-09 Force max component initial, final = 3.75287 3.44281e-09 Final line search alpha, max atom move = 1 3.44281e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1078 | 2.1078 | 2.1078 | 0.0 | 66.79 Neigh | 0.58131 | 0.58131 | 0.58131 | 0.0 | 18.42 Comm | 0.14136 | 0.14136 | 0.14136 | 0.0 | 4.48 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.03 Other | | 0.3239 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 276 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96001 -2230.047 -2230.047 -692.38188 498.4987 -702.85452 -1872.7898 -2230.047 0 96100 -2230.06 -2230.06 -13.854745 74.016724 -51.424662 -64.156298 -2230.06 0 96200 -2230.0603 -2230.0603 -28.509511 -35.615739 -53.519262 3.6064699 -2230.0603 0 96300 -2230.0603 -2230.0603 2.3502369 0.96270085 2.0309746 4.0570353 -2230.0603 0 96400 -2230.0603 -2230.0603 -0.0093864134 -0.034053292 0.010504127 -0.004610075 -2230.0603 0 96407 -2230.0603 -2230.0603 0.0016836703 -0.0070753904 -0.0028033945 0.014929796 -2230.0603 0 Loop time of 1.79353 on 1 procs for 406 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 = -2230.04698124 -2230.06031057 -2230.06031057 Force two-norm initial, final = 6.91381 0.000141297 Force max component initial, final = 6.17406 4.92205e-05 Final line search alpha, max atom move = 1 4.92205e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1336 | 1.1336 | 1.1336 | 0.0 | 63.20 Neigh | 0.42111 | 0.42111 | 0.42111 | 0.0 | 23.48 Comm | 0.06382 | 0.06382 | 0.06382 | 0.0 | 3.56 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.03 Other | | 0.1744 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48520 ave 48520 max 48520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48520 Ave neighs/atom = 418.276 Neighbor list builds = 242 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96407 -2230.6613 -2230.6613 -927.19308 682.30983 -978.84847 -2485.0406 -2230.6613 0 96500 -2230.6853 -2230.6853 1.909358 -12.117487 1.9484671 15.897094 -2230.6853 0 96600 -2230.6855 -2230.6855 -4.6795958 -8.0737193 -6.1611142 0.1960463 -2230.6855 0 96700 -2230.6855 -2230.6855 -3.9342863 -5.5759793 -3.9001219 -2.3267576 -2230.6855 0 96800 -2230.6855 -2230.6855 0.26155183 0.27596424 -1.7065734 2.2152647 -2230.6855 0 96900 -2230.6855 -2230.6855 0.18216493 0.16860832 0.25532167 0.12256482 -2230.6855 0 97000 -2230.6855 -2230.6855 -0.01067423 -0.0078655662 -0.015426117 -0.0087310085 -2230.6855 0 97059 -2230.6855 -2230.6855 0.00066634167 0.00064570705 0.0020203362 -0.00066701827 -2230.6855 0 Loop time of 2.66037 on 1 procs for 652 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 = -2230.66126951 -2230.6855196 -2230.6855196 Force two-norm initial, final = 9.24544 7.37748e-06 Force max component initial, final = 8.1913 6.65854e-06 Final line search alpha, max atom move = 1 6.65854e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6763 | 1.6763 | 1.6763 | 0.0 | 63.01 Neigh | 0.61911 | 0.61911 | 0.61911 | 0.0 | 23.27 Comm | 0.11581 | 0.11581 | 0.11581 | 0.0 | 4.35 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.016947 | 0.016947 | 0.016947 | 0.0 | 0.64 Other | | 0.232 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 288 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97059 -2231.3966 -2231.3966 -1091.0252 902.60681 -1253.0976 -2922.5848 -2231.3966 0 97100 -2231.428 -2231.428 55.319919 -8.9805815 71.982861 102.95748 -2231.428 0 97200 -2231.4308 -2231.4308 -11.591741 -41.363188 -46.182331 52.770295 -2231.4308 0 97300 -2231.4309 -2231.4309 -0.34603226 -1.0669385 -1.1828259 1.2116676 -2231.4309 0 97400 -2231.4309 -2231.4309 -8.1272014 -12.488178 -7.2922404 -4.6011853 -2231.4309 0 97500 -2231.4309 -2231.4309 0.12997929 0.026666813 0.79556851 -0.43229746 -2231.4309 0 97600 -2231.4309 -2231.4309 -0.010827426 0.0091110994 0.0029489232 -0.044542301 -2231.4309 0 97700 -2231.4309 -2231.4309 0.0024238472 -0.005302571 0.012404337 0.00016977594 -2231.4309 0 Loop time of 2.74888 on 1 procs for 641 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 = -2231.39663997 -2231.43092561 -2231.43092561 Force two-norm initial, final = 11.0794 5.29986e-05 Force max component initial, final = 9.63172 4.08738e-05 Final line search alpha, max atom move = 1 4.08738e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.609 | 1.609 | 1.609 | 0.0 | 58.53 Neigh | 0.83694 | 0.83694 | 0.83694 | 0.0 | 30.45 Comm | 0.1071 | 0.1071 | 0.1071 | 0.0 | 3.90 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.03 Other | | 0.1949 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 362 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97700 -2232.1818 -2232.1818 -1191.5211 1102.4596 -1510.2551 -3166.7678 -2232.1818 0 97800 -2232.2204 -2232.2204 87.313753 134.95533 -8.4819515 135.46788 -2232.2204 0 97900 -2232.2209 -2232.2209 -17.774554 7.6986314 -15.080073 -45.942221 -2232.2209 0 98000 -2232.2209 -2232.2209 0.22751172 0.31592995 0.55595038 -0.18934516 -2232.2209 0 98100 -2232.2209 -2232.2209 1.4527447 2.1753628 1.5207898 0.66208162 -2232.2209 0 98200 -2232.2209 -2232.2209 -0.36997492 -1.0924471 1.6463375 -1.6638152 -2232.2209 0 98300 -2232.2209 -2232.2209 -0.28112876 -0.047683436 -0.39274877 -0.40295406 -2232.2209 0 98400 -2232.2209 -2232.2209 -0.21279607 -0.2399721 -0.024569417 -0.37384668 -2232.2209 0 98500 -2232.2209 -2232.2209 -0.048424211 0.038206707 -0.024622299 -0.15885704 -2232.2209 0 98600 -2232.2209 -2232.2209 0.0089055261 0.0051284132 0.018193786 0.0033943795 -2232.2209 0 98700 -2232.2209 -2232.2209 0.00078415777 0.0012436544 0.0015630193 -0.00045420032 -2232.2209 0 98708 -2232.2209 -2232.2209 0.0024018167 0.0040485383 0.0029801138 0.00017679806 -2232.2209 0 Loop time of 3.83255 on 1 procs for 1008 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 = -2232.18181204 -2232.22087773 -2232.22087773 Force two-norm initial, final = 12.3038 1.70435e-05 Force max component initial, final = 10.4341 1.33341e-05 Final line search alpha, max atom move = 1 1.33341e-05 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5771 | 2.5771 | 2.5771 | 0.0 | 67.24 Neigh | 0.7523 | 0.7523 | 0.7523 | 0.0 | 19.63 Comm | 0.1903 | 0.1903 | 0.1903 | 0.0 | 4.97 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.01 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.03 Other | | 0.3113 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 347 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98708 -2232.8974 -2232.8974 -1024.1342 1377.1295 -1714.5804 -2734.9518 -2232.8974 0 98800 -2232.9277 -2232.9277 -8.9726237 36.384989 47.706253 -111.00911 -2232.9277 0 98900 -2232.9287 -2232.9287 7.9573919 25.237581 4.5992093 -5.964614 -2232.9287 0 99000 -2232.9288 -2232.9288 -0.55188945 -0.41025557 -0.62827932 -0.61713346 -2232.9288 0 99100 -2232.9288 -2232.9288 0.45938995 0.45172846 0.066858809 0.85958258 -2232.9288 0 99200 -2232.9288 -2232.9288 0.21928321 0.26991869 0.68720328 -0.29927233 -2232.9288 0 99300 -2232.9288 -2232.9288 0.17956152 0.32839767 0.11040759 0.099879293 -2232.9288 0 99400 -2232.9288 -2232.9288 0.26726342 0.6245247 0.32107035 -0.14380479 -2232.9288 0 99500 -2232.9288 -2232.9288 -0.0011352311 -0.10943203 0.079934572 0.026091769 -2232.9288 0 99600 -2232.9288 -2232.9288 4.4432175e-06 -0.00012009205 0.00035281862 -0.00021939691 -2232.9288 0 99700 -2232.9288 -2232.9288 3.8728547e-06 1.4873168e-06 5.8527166e-06 4.2785308e-06 -2232.9288 0 99773 -2232.9288 -2232.9288 -2.6368792e-08 -3.8661656e-07 1.1426445e-07 1.9324574e-07 -2232.9288 0 Loop time of 4.00591 on 1 procs for 1065 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 = -2232.89740819 -2232.92875489 -2232.92875489 Force two-norm initial, final = 11.7182 1.51095e-09 Force max component initial, final = 9.0092 1.27301e-09 Final line search alpha, max atom move = 1 1.27301e-09 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8295 | 2.8295 | 2.8295 | 0.0 | 70.63 Neigh | 0.64395 | 0.64395 | 0.64395 | 0.0 | 16.08 Comm | 0.16559 | 0.16559 | 0.16559 | 0.0 | 4.13 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.03 Other | | 0.3653 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48560 ave 48560 max 48560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48560 Ave neighs/atom = 418.621 Neighbor list builds = 340 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99773 -2233.3617 -2233.3617 -644.57466 1637.3994 -1828.4737 -1742.6497 -2233.3617 0 99800 -2233.374 -2233.374 -19.241845 -8.3374519 -16.854173 -32.53391 -2233.374 0 99900 -2233.3752 -2233.3752 -8.9727562 23.092905 -61.313893 11.302719 -2233.3752 0 100000 -2233.3753 -2233.3753 -16.848722 -29.754832 -1.3601898 -19.431145 -2233.3753 0 100100 -2233.3753 -2233.3753 2.2737534 2.3241081 0.77298375 3.7241683 -2233.3753 0 100200 -2233.3753 -2233.3753 -0.087575431 0.1726844 -0.19158457 -0.24382612 -2233.3753 0 100300 -2233.3753 -2233.3753 -0.057432836 -0.06234811 -0.029685395 -0.080265001 -2233.3753 0 100400 -2233.3753 -2233.3753 0.0061756324 0.011994012 0.012441831 -0.005908945 -2233.3753 0 100500 -2233.3753 -2233.3753 5.0370136e-05 0.0011495937 -0.00048335842 -0.00051512485 -2233.3753 0 100600 -2233.3753 -2233.3753 4.1726292e-08 -5.3799693e-07 -5.1478164e-07 1.1779574e-06 -2233.3753 0 100700 -2233.3753 -2233.3753 5.7454355e-08 -1.5095488e-08 1.5963056e-07 2.7827989e-08 -2233.3753 0 100800 -2233.3753 -2233.3753 3.4327246e-09 6.4859101e-08 -2.3954186e-09 -5.2165508e-08 -2233.3753 0 100848 -2233.3753 -2233.3753 1.9168676e-08 2.4525601e-08 1.6053002e-08 1.6927425e-08 -2233.3753 0 Loop time of 4.03002 on 1 procs for 1075 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 = -2233.36167983 -2233.37534427 -2233.37534427 Force two-norm initial, final = 9.98981 1.28749e-10 Force max component initial, final = 6.02197 8.07423e-11 Final line search alpha, max atom move = 1 8.07423e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7588 | 2.7588 | 2.7588 | 0.0 | 68.46 Neigh | 0.81831 | 0.81831 | 0.81831 | 0.0 | 20.31 Comm | 0.12326 | 0.12326 | 0.12326 | 0.0 | 3.06 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.03 Other | | 0.3281 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48608 ave 48608 max 48608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48608 Ave neighs/atom = 419.034 Neighbor list builds = 368 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100848 -2233.3598 -2233.3598 26.96331 1838.142 -1807.4061 50.154034 -2233.3598 0 100900 -2233.3613 -2233.3613 2.4386385 0.033064509 -2.3913298 9.674181 -2233.3613 0 100970 -2233.3613 -2233.3613 -0.016815218 -0.11537025 -0.050121685 0.11504628 -2233.3613 0 Loop time of 0.436598 on 1 procs for 122 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 = -2233.35976133 -2233.36133085 -2233.36133085 Force two-norm initial, final = 8.49074 0.000624404 Force max component initial, final = 6.05307 0.000379821 Final line search alpha, max atom move = 1 0.000379821 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27586 | 0.27586 | 0.27586 | 0.0 | 63.18 Neigh | 0.079158 | 0.079158 | 0.079158 | 0.0 | 18.13 Comm | 0.024624 | 0.024624 | 0.024624 | 0.0 | 5.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Other | | 0.05678 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100970 -2232.7242 -2232.7242 952.73206 1924.0392 -1614.7796 2548.9366 -2232.7242 0 101000 -2232.7475 -2232.7475 -49.384364 88.293789 -203.03823 -33.408654 -2232.7475 0 101100 -2232.7495 -2232.7495 -2.9649508 -5.110322 4.4022615 -8.186792 -2232.7495 0 101200 -2232.7496 -2232.7496 1.33635 2.6069601 1.6521916 -0.25010175 -2232.7496 0 101300 -2232.7496 -2232.7496 0.88602845 -0.46602193 2.1220985 1.0020088 -2232.7496 0 101400 -2232.7496 -2232.7496 -0.25880046 -0.22363539 -0.2417305 -0.31103549 -2232.7496 0 101500 -2232.7496 -2232.7496 0.0094419323 0.0067433937 -0.011131998 0.032714401 -2232.7496 0 101600 -2232.7496 -2232.7496 0.006426423 -0.015796352 -0.0060415566 0.041117178 -2232.7496 0 101700 -2232.7496 -2232.7496 -0.018085227 -0.010748956 -0.022061575 -0.021445152 -2232.7496 0 101800 -2232.7496 -2232.7496 6.7059153e-06 0.00033597655 -0.00035969182 4.3833016e-05 -2232.7496 0 101900 -2232.7496 -2232.7496 -1.4507988e-06 -2.646013e-05 3.778152e-05 -1.5673786e-05 -2232.7496 0 102000 -2232.7496 -2232.7496 -1.889156e-07 -2.7382282e-07 -1.5451637e-07 -1.3840761e-07 -2232.7496 0 102044 -2232.7496 -2232.7496 -1.9641058e-08 -1.4031165e-08 -2.4816356e-08 -2.0075654e-08 -2232.7496 0 Loop time of 3.7615 on 1 procs for 1074 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 = -2232.72417367 -2232.74961146 -2232.74961146 Force two-norm initial, final = 11.9221 1.55238e-10 Force max component initial, final = 8.39378 8.17556e-11 Final line search alpha, max atom move = 1 8.17556e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7101 | 2.7101 | 2.7101 | 0.0 | 72.05 Neigh | 0.5017 | 0.5017 | 0.5017 | 0.0 | 13.34 Comm | 0.17772 | 0.17772 | 0.17772 | 0.0 | 4.72 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.01 Modify | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 0.03 Other | | 0.3704 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 234 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102044 -2231.4515 -2231.4515 1925.3652 1789.383 -1295.7542 5282.4668 -2231.4515 0 102100 -2231.5462 -2231.5462 -277.63562 18.058744 -579.69328 -271.27234 -2231.5462 0 102200 -2231.5497 -2231.5497 -34.433482 -94.379244 41.553417 -50.474617 -2231.5497 0 102300 -2231.5498 -2231.5498 1.8845997 0.56784861 5.3004645 -0.2145141 -2231.5498 0 102400 -2231.5498 -2231.5498 0.83111948 1.2009928 2.4114586 -1.119093 -2231.5498 0 102500 -2231.5498 -2231.5498 -1.499266 0.45801917 -3.7094215 -1.2463958 -2231.5498 0 102600 -2231.5498 -2231.5498 0.026743817 0.015687698 0.027615541 0.036928212 -2231.5498 0 102700 -2231.5498 -2231.5498 -0.045558311 -0.20031781 0.034970315 0.028672557 -2231.5498 0 102800 -2231.5498 -2231.5498 -0.00091863971 -0.003734011 -0.0067962369 0.0077743288 -2231.5498 0 102842 -2231.5498 -2231.5498 0.022570965 0.038934614 0.01550784 0.013270442 -2231.5498 0 Loop time of 3.1759 on 1 procs for 798 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 = -2231.45147865 -2231.54982841 -2231.54982841 Force two-norm initial, final = 19.2223 0.00014591 Force max component initial, final = 17.3984 0.00012827 Final line search alpha, max atom move = 1 0.00012827 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1309 | 2.1309 | 2.1309 | 0.0 | 67.10 Neigh | 0.69238 | 0.69238 | 0.69238 | 0.0 | 21.80 Comm | 0.13864 | 0.13864 | 0.13864 | 0.0 | 4.37 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.03 Other | | 0.2128 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 350 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102842 -2229.731 -2229.731 2707.6314 1463.0612 -923.92201 7583.755 -2229.731 0 102900 -2229.908 -2229.908 -219.68801 -27.745749 -531.67398 -99.644306 -2229.908 0 103000 -2229.9198 -2229.9198 -27.640472 -33.700122 -10.156689 -39.064605 -2229.9198 0 103100 -2229.9205 -2229.9205 14.971838 23.348121 13.647451 7.9199419 -2229.9205 0 103200 -2229.9205 -2229.9205 0.4632059 0.64052753 0.56513942 0.18395075 -2229.9205 0 103300 -2229.9205 -2229.9205 -12.041621 -13.003548 -10.459193 -12.662123 -2229.9205 0 103400 -2229.9205 -2229.9205 0.09530746 0.063998015 -0.074954078 0.29687844 -2229.9205 0 103500 -2229.9205 -2229.9205 -0.020623672 -0.017795829 -0.00047517741 -0.043600009 -2229.9205 0 103600 -2229.9205 -2229.9205 0.0068530884 0.011673829 0.0082292179 0.00065621879 -2229.9205 0 103700 -2229.9205 -2229.9205 -0.0011208502 -0.00096953627 -0.00032901787 -0.0020639965 -2229.9205 0 103723 -2229.9205 -2229.9205 2.3072314e-05 -1.2085615e-05 -8.7795927e-05 0.00016909849 -2229.9205 0 Loop time of 2.98139 on 1 procs for 881 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.73104628 -2229.92052311 -2229.92052311 Force two-norm initial, final = 26.1677 1.72628e-06 Force max component initial, final = 24.9865 5.57068e-07 Final line search alpha, max atom move = 1 5.57068e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8919 | 1.8919 | 1.8919 | 0.0 | 63.46 Neigh | 0.70413 | 0.70413 | 0.70413 | 0.0 | 23.62 Comm | 0.10368 | 0.10368 | 0.10368 | 0.0 | 3.48 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.04 Other | | 0.2804 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 416 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103723 -2227.8236 -2227.8236 3173.3162 1026.046 -567.17669 9061.0793 -2227.8236 0 103800 -2228.0723 -2228.0723 -34.243863 -103.94307 -30.328107 31.539583 -2228.0723 0 103900 -2228.0779 -2228.0779 11.099802 12.519282 8.6066521 12.173471 -2228.0779 0 104000 -2228.078 -2228.078 -0.81289537 -2.6033447 -2.8793783 3.0440369 -2228.078 0 104100 -2228.078 -2228.078 2.8515182 7.1621069 0.74744312 0.64500444 -2228.078 0 104200 -2228.078 -2228.078 -0.20654387 -0.87196636 0.93907122 -0.68673647 -2228.078 0 104300 -2228.078 -2228.078 -0.124048 0.031014953 -0.32184388 -0.081315062 -2228.078 0 104400 -2228.078 -2228.078 -0.032067181 -0.050220466 -0.015902031 -0.030079047 -2228.078 0 104500 -2228.078 -2228.078 -0.00029813915 0.0034109788 -0.027572307 0.023266911 -2228.078 0 104585 -2228.078 -2228.078 -0.0046337042 -0.0061181999 -0.0047787396 -0.0030041729 -2228.078 0 Loop time of 3.50022 on 1 procs for 862 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 = -2227.82359951 -2228.0780141 -2228.0780141 Force two-norm initial, final = 30.7461 2.75391e-05 Force max component initial, final = 29.8685 2.01816e-05 Final line search alpha, max atom move = 1 2.01816e-05 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.217 | 2.217 | 2.217 | 0.0 | 63.34 Neigh | 0.77578 | 0.77578 | 0.77578 | 0.0 | 22.16 Comm | 0.16501 | 0.16501 | 0.16501 | 0.0 | 4.71 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.03 Other | | 0.3412 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 362 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104585 -2225.9356 -2225.9356 3265.5658 609.85201 -344.86842 9531.7138 -2225.9356 0 104600 -2226.1572 -2226.1572 -928.22553 -1244.3971 -1338.6526 -201.62682 -2226.1572 0 104700 -2226.2074 -2226.2074 -17.4373 -17.149409 -17.728982 -17.433509 -2226.2074 0 104800 -2226.2087 -2226.2087 -1.0354946 13.853846 -6.0804875 -10.879842 -2226.2087 0 104900 -2226.2088 -2226.2088 -39.371996 -56.707778 -71.67165 10.263439 -2226.2088 0 105000 -2226.2088 -2226.2088 2.0261815 2.1684405 -0.89723846 4.8073426 -2226.2088 0 105100 -2226.2088 -2226.2088 -0.21444008 -0.24292468 -0.31256075 -0.087834816 -2226.2088 0 105200 -2226.2088 -2226.2088 0.20956759 0.2682323 0.3719018 -0.011431321 -2226.2088 0 105300 -2226.2088 -2226.2088 0.002969868 0.0020878955 0.010002001 -0.003180292 -2226.2088 0 105358 -2226.2088 -2226.2088 -0.0045099873 0.023193358 -0.041786505 0.0050631845 -2226.2088 0 Loop time of 3.34977 on 1 procs for 773 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 = -2225.93558396 -2226.20884852 -2226.20884852 Force two-norm initial, final = 32.1699 0.0001622 Force max component initial, final = 31.4384 0.000137907 Final line search alpha, max atom move = 1 0.000137907 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9432 | 1.9432 | 1.9432 | 0.0 | 58.01 Neigh | 0.94523 | 0.94523 | 0.94523 | 0.0 | 28.22 Comm | 0.15701 | 0.15701 | 0.15701 | 0.0 | 4.69 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.03 Other | | 0.3032 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 472 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105358 -2224.182 -2224.182 3086.5843 171.63512 -184.91202 9273.0297 -2224.182 0 105400 -2224.425 -2224.425 -137.68772 674.61439 -494.5439 -593.13364 -2224.425 0 105500 -2224.4366 -2224.4366 -10.034746 26.541202 -72.156575 15.511133 -2224.4366 0 105600 -2224.4368 -2224.4368 18.465263 11.508906 19.549967 24.336917 -2224.4368 0 105700 -2224.4369 -2224.4369 -18.661551 -26.857088 -13.257268 -15.870296 -2224.4369 0 105800 -2224.4369 -2224.4369 -6.5110529 -4.8378428 -12.23758 -2.4577359 -2224.4369 0 105900 -2224.4369 -2224.4369 -4.1756741 -6.9097353 -0.52131549 -5.0959716 -2224.4369 0 106000 -2224.4369 -2224.4369 0.23537126 0.63884197 0.044245711 0.023026114 -2224.4369 0 106100 -2224.4369 -2224.4369 0.007713828 -0.092180691 -0.024866416 0.14018859 -2224.4369 0 106200 -2224.4369 -2224.4369 -0.17824241 0.039907403 -0.39626661 -0.17836802 -2224.4369 0 106246 -2224.4369 -2224.4369 -0.045428641 -0.083552545 0.029789469 -0.082522848 -2224.4369 0 Loop time of 3.61576 on 1 procs for 888 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 = -2224.18197104 -2224.43687943 -2224.43687943 Force two-norm initial, final = 31.2307 0.000482527 Force max component initial, final = 30.6045 0.00027596 Final line search alpha, max atom move = 1 0.00027596 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1442 | 2.1442 | 2.1442 | 0.0 | 59.30 Neigh | 0.99189 | 0.99189 | 0.99189 | 0.0 | 27.43 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 2.91 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.03 Other | | 0.3733 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 430 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106246 -2222.61 -2222.61 2856.2724 -19.969377 -78.746249 8667.5329 -2222.61 0 106300 -2222.8219 -2222.8219 -50.65957 -47.412324 -70.965433 -33.600954 -2222.8219 0 106400 -2222.8292 -2222.8292 5.0676149 14.997678 -2.1453108 2.3504775 -2222.8292 0 106500 -2222.8294 -2222.8294 19.251092 27.167244 7.7329021 22.853129 -2222.8294 0 106600 -2222.8294 -2222.8294 -6.8935015 -12.137306 0.95683094 -9.5000291 -2222.8294 0 106700 -2222.8294 -2222.8294 1.1653974 -0.021034563 2.3170818 1.2001448 -2222.8294 0 106800 -2222.8294 -2222.8294 0.87158005 -1.8030441 2.3268317 2.0909526 -2222.8294 0 106900 -2222.8294 -2222.8294 -1.2024358 -1.3503142 -1.2684695 -0.98852378 -2222.8294 0 106990 -2222.8294 -2222.8294 -0.24431078 -0.1250808 -0.35307055 -0.25478098 -2222.8294 0 Loop time of 3.19733 on 1 procs for 744 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 = -2222.60996895 -2222.82942046 -2222.82942046 Force two-norm initial, final = 29.1774 0.00150083 Force max component initial, final = 28.6239 0.00116662 Final line search alpha, max atom move = 1 0.00116662 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9988 | 1.9988 | 1.9988 | 0.0 | 62.52 Neigh | 0.85589 | 0.85589 | 0.85589 | 0.0 | 26.77 Comm | 0.13426 | 0.13426 | 0.13426 | 0.0 | 4.20 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.03 Other | | 0.2073 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 438 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106990 -2221.2388 -2221.2388 2533.2959 -182.77619 -21.88274 7804.5465 -2221.2388 0 107000 -2221.372 -2221.372 -2129.4677 -3793.7404 -3767.1931 1172.5305 -2221.372 0 107100 -2221.4153 -2221.4153 354.48664 387.83036 229.95885 445.67071 -2221.4153 0 107200 -2221.4159 -2221.4159 -22.330749 -18.62404 -32.766568 -15.601641 -2221.4159 0 107300 -2221.416 -2221.416 0.19155381 -3.3170928 3.0174024 0.87435191 -2221.416 0 107400 -2221.416 -2221.416 -1.6004036 -1.0485854 -2.5698936 -1.1827317 -2221.416 0 107500 -2221.416 -2221.416 -0.21024684 -0.25348616 0.13850082 -0.51575519 -2221.416 0 107600 -2221.416 -2221.416 -0.28674762 -0.27090581 -0.50457624 -0.084760805 -2221.416 0 107700 -2221.416 -2221.416 0.00037767099 0.018903966 0.0089719198 -0.026742872 -2221.416 0 107797 -2221.416 -2221.416 -0.00057746286 0.0010278949 -0.001355287 -0.0014049965 -2221.416 0 Loop time of 3.25539 on 1 procs for 807 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 = -2221.23884713 -2221.41598953 -2221.41598953 Force two-norm initial, final = 26.2752 2.21343e-05 Force max component initial, final = 25.7895 4.95629e-06 Final line search alpha, max atom move = 1 4.95629e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0314 | 2.0314 | 2.0314 | 0.0 | 62.40 Neigh | 0.74059 | 0.74059 | 0.74059 | 0.0 | 22.75 Comm | 0.13019 | 0.13019 | 0.13019 | 0.0 | 4.00 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.03 Other | | 0.352 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 374 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107797 -2220.0694 -2220.0694 2172.7302 -274.06765 4.5659669 6787.6922 -2220.0694 0 107800 -2220.0796 -2220.0796 1390.4987 784.03919 649.05569 2738.4011 -2220.0796 0 107900 -2220.2025 -2220.2025 -60.354181 -96.297215 0.63951046 -85.404838 -2220.2025 0 108000 -2220.2039 -2220.2039 -43.938407 -121.01995 38.543663 -49.338932 -2220.2039 0 108100 -2220.204 -2220.204 -0.21419659 1.1897109 4.7108154 -6.5431161 -2220.204 0 108200 -2220.2041 -2220.2041 -1.1837802 1.3797671 -3.9258254 -1.0052822 -2220.2041 0 108300 -2220.2041 -2220.2041 0.051643158 0.072487317 0.039247452 0.043194704 -2220.2041 0 108352 -2220.2041 -2220.2041 -0.11146652 -0.12700889 -0.12213227 -0.085258394 -2220.2041 0 Loop time of 2.52491 on 1 procs for 555 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 = -2220.0694102 -2220.20405254 -2220.20405254 Force two-norm initial, final = 22.8659 0.000733848 Force max component initial, final = 22.4419 0.000420159 Final line search alpha, max atom move = 1 0.000420159 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5366 | 1.5366 | 1.5366 | 0.0 | 60.86 Neigh | 0.71649 | 0.71649 | 0.71649 | 0.0 | 28.38 Comm | 0.072968 | 0.072968 | 0.072968 | 0.0 | 2.89 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.03 Other | | 0.198 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 388 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108352 -2219.0901 -2219.0901 1800.6971 -336.51597 8.6230265 5729.9842 -2219.0901 0 108400 -2219.1826 -2219.1826 71.48696 14.193386 87.327492 112.94 -2219.1826 0 108500 -2219.1872 -2219.1872 -9.5674216 -4.1009337 -12.054661 -12.54667 -2219.1872 0 108600 -2219.1873 -2219.1873 -1.4334422 -3.2926208 -4.9789706 3.9712649 -2219.1873 0 108700 -2219.1873 -2219.1873 0.79587225 3.1531752 -1.8830047 1.1174462 -2219.1873 0 108800 -2219.1873 -2219.1873 -0.046876217 -0.046325752 0.31951242 -0.41381532 -2219.1873 0 108900 -2219.1873 -2219.1873 0.10716315 0.29355919 0.0070034488 0.020926806 -2219.1873 0 109000 -2219.1873 -2219.1873 0.0046341282 0.010095185 -0.00080281199 0.0046100111 -2219.1873 0 109100 -2219.1873 -2219.1873 0.0079191768 0.037691695 -0.0072381715 -0.0066959929 -2219.1873 0 109129 -2219.1873 -2219.1873 -0.00017482555 -0.00021034999 -0.0010606236 0.0007464969 -2219.1873 0 Loop time of 2.98036 on 1 procs for 777 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 = -2219.09006856 -2219.18728963 -2219.18728963 Force two-norm initial, final = 19.3231 8.61933e-06 Force max component initial, final = 18.9543 3.50979e-06 Final line search alpha, max atom move = 1 3.50979e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0152 | 2.0152 | 2.0152 | 0.0 | 67.62 Neigh | 0.65687 | 0.65687 | 0.65687 | 0.0 | 22.04 Comm | 0.1029 | 0.1029 | 0.1029 | 0.0 | 3.45 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.03 Other | | 0.2041 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 308 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109129 -2218.2903 -2218.2903 1459.8693 -345.68712 22.424449 4702.8707 -2218.2903 0 109200 -2218.3553 -2218.3553 -347.45767 -206.09131 -165.43828 -670.84343 -2218.3553 0 109300 -2218.3566 -2218.3566 19.825872 89.978689 6.0183038 -36.519377 -2218.3566 0 109400 -2218.3567 -2218.3567 1.3509719 1.3489339 2.4925065 0.21147519 -2218.3567 0 109500 -2218.3567 -2218.3567 -0.43511742 1.0124891 -0.48830853 -1.8295329 -2218.3567 0 109600 -2218.3567 -2218.3567 0.51412297 -0.23286845 0.018215845 1.7570215 -2218.3567 0 109700 -2218.3567 -2218.3567 -0.0097801375 -0.094870376 0.073634748 -0.0081047847 -2218.3567 0 109800 -2218.3567 -2218.3567 -0.1463118 -0.30365707 -0.0094752284 -0.12580309 -2218.3567 0 109900 -2218.3567 -2218.3567 -5.0996988e-05 -0.010555476 0.015048714 -0.0046462293 -2218.3567 0 110000 -2218.3567 -2218.3567 -0.0040277453 -0.012123116 0.0029218411 -0.0028819609 -2218.3567 0 110100 -2218.3567 -2218.3567 -0.0010824121 6.7404052e-05 -0.0018520856 -0.0014625547 -2218.3567 0 110200 -2218.3567 -2218.3567 1.9116065e-05 2.1213136e-05 2.7605665e-05 8.5293952e-06 -2218.3567 0 110229 -2218.3567 -2218.3567 -7.314392e-06 4.7146953e-05 -0.00015394323 8.4853102e-05 -2218.3567 0 Loop time of 3.99087 on 1 procs for 1100 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 = -2218.29034897 -2218.35667743 -2218.35667743 Force two-norm initial, final = 15.8761 6.46463e-07 Force max component initial, final = 15.5634 5.09613e-07 Final line search alpha, max atom move = 1 5.09613e-07 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.843 | 2.843 | 2.843 | 0.0 | 71.24 Neigh | 0.60908 | 0.60908 | 0.60908 | 0.0 | 15.26 Comm | 0.17321 | 0.17321 | 0.17321 | 0.0 | 4.34 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.03 Other | | 0.3639 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 324 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110229 -2217.6606 -2217.6606 1147.3768 -300.46635 29.615399 3712.9813 -2217.6606 0 110300 -2217.7012 -2217.7012 31.965447 -6.5613342 93.519924 8.9377509 -2217.7012 0 110400 -2217.7025 -2217.7025 -11.260828 14.41265 -31.398498 -16.796635 -2217.7025 0 110500 -2217.7025 -2217.7025 -0.95032661 -0.82781561 -2.9415317 0.91836745 -2217.7025 0 110600 -2217.7025 -2217.7025 0.090382506 1.6568604 2.8691238 -4.2548367 -2217.7025 0 110700 -2217.7025 -2217.7025 0.42816297 -0.342299 0.96444131 0.66234659 -2217.7025 0 110800 -2217.7025 -2217.7025 0.12555115 -0.19203787 0.63929155 -0.070600232 -2217.7025 0 110900 -2217.7025 -2217.7025 0.032236988 0.12256033 -0.060476088 0.034626726 -2217.7025 0 111000 -2217.7025 -2217.7025 0.0063020652 0.01237109 0.010822761 -0.004287656 -2217.7025 0 111053 -2217.7025 -2217.7025 5.9026046e-05 -3.3684661e-05 -6.1597984e-05 0.00027236078 -2217.7025 0 Loop time of 3.18939 on 1 procs for 824 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 = -2217.66063186 -2217.70254138 -2217.70254138 Force two-norm initial, final = 12.5425 1.10016e-06 Force max component initial, final = 12.2919 9.01661e-07 Final line search alpha, max atom move = 1 9.01661e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0568 | 2.0568 | 2.0568 | 0.0 | 64.49 Neigh | 0.63933 | 0.63933 | 0.63933 | 0.0 | 20.05 Comm | 0.10807 | 0.10807 | 0.10807 | 0.0 | 3.39 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.03 Other | | 0.384 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 337 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111053 -2217.1918 -2217.1918 841.72052 -248.80584 31.840315 2742.1271 -2217.1918 0 111100 -2217.2139 -2217.2139 28.524994 -9.7966254 73.527612 21.843995 -2217.2139 0 111200 -2217.2153 -2217.2153 6.2607206 24.592875 2.1882261 -7.9989395 -2217.2153 0 111300 -2217.2153 -2217.2153 0.82464055 0.45019506 -3.909159 5.9328856 -2217.2153 0 111400 -2217.2153 -2217.2153 -2.5923959 -1.0320796 -8.1266233 1.3815151 -2217.2153 0 111500 -2217.2153 -2217.2153 -0.23888684 -0.25499361 -1.3067106 0.84504367 -2217.2153 0 111600 -2217.2153 -2217.2153 0.38687207 0.013382284 0.5362809 0.61095303 -2217.2153 0 111700 -2217.2153 -2217.2153 -0.00093779656 -0.00066246078 0.0014234237 -0.0035743526 -2217.2153 0 111800 -2217.2153 -2217.2153 5.259022e-05 8.3688218e-05 2.588892e-05 4.8193522e-05 -2217.2153 0 111890 -2217.2153 -2217.2153 3.1928365e-07 2.7678632e-07 1.5749229e-07 5.2357235e-07 -2217.2153 0 Loop time of 3.27726 on 1 procs for 837 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 = -2217.19178464 -2217.21528611 -2217.21528611 Force two-norm initial, final = 9.2732 2.20979e-09 Force max component initial, final = 9.08052 1.73381e-09 Final line search alpha, max atom move = 1 1.73381e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2614 | 2.2614 | 2.2614 | 0.0 | 69.00 Neigh | 0.59458 | 0.59458 | 0.59458 | 0.0 | 18.14 Comm | 0.17343 | 0.17343 | 0.17343 | 0.0 | 5.29 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.03 Other | | 0.2466 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 328 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111890 -2216.8776 -2216.8776 540.33078 -176.09467 -18.375546 1815.4626 -2216.8776 0 111900 -2216.8859 -2216.8859 -584.61634 -572.62551 -648.64208 -532.58142 -2216.8859 0 112000 -2216.888 -2216.888 -11.108973 -39.034317 -14.640062 20.347461 -2216.888 0 112100 -2216.8881 -2216.8881 -8.9588118 -5.9878583 -14.932203 -5.9563747 -2216.8881 0 112200 -2216.8881 -2216.8881 -0.3607413 -0.21464168 -0.33430202 -0.53328018 -2216.8881 0 112242 -2216.8881 -2216.8881 -0.016048372 -0.0078480125 -0.038030461 -0.0022666416 -2216.8881 0 Loop time of 1.58078 on 1 procs for 352 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 = -2216.87761019 -2216.88813451 -2216.88813451 Force two-norm initial, final = 6.14457 0.000205808 Force max component initial, final = 6.01322 0.000125982 Final line search alpha, max atom move = 1 0.000125982 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8593 | 0.8593 | 0.8593 | 0.0 | 54.36 Neigh | 0.49737 | 0.49737 | 0.49737 | 0.0 | 31.46 Comm | 0.091373 | 0.091373 | 0.091373 | 0.0 | 5.78 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.03 Other | | 0.1322 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 242 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112242 -2216.7138 -2216.7138 273.54953 -109.4689 -3.1895112 933.30701 -2216.7138 0 112300 -2216.7165 -2216.7165 -95.636251 -170.31018 -125.69912 9.1005541 -2216.7165 0 112400 -2216.7166 -2216.7166 -10.060019 -0.14031446 -17.618771 -12.42097 -2216.7166 0 112500 -2216.7166 -2216.7166 -0.54329564 -0.069811856 -0.24932281 -1.3107523 -2216.7166 0 112600 -2216.7166 -2216.7166 -1.2105989 -1.8412789 -2.1425729 0.35205524 -2216.7166 0 112700 -2216.7166 -2216.7166 0.18739262 -0.20070872 0.32149533 0.44139125 -2216.7166 0 112800 -2216.7166 -2216.7166 -0.11277765 0.23041027 -0.46919718 -0.099546044 -2216.7166 0 112900 -2216.7166 -2216.7166 0.029098624 -0.045338454 -0.02960243 0.16223676 -2216.7166 0 113000 -2216.7166 -2216.7166 -0.17397537 -0.17681497 -0.16141453 -0.18369661 -2216.7166 0 113100 -2216.7166 -2216.7166 0.018739945 0.0079616129 0.022161517 0.026096706 -2216.7166 0 113182 -2216.7166 -2216.7166 -0.00019679388 -0.0020785956 0.00026871202 0.001219502 -2216.7166 0 Loop time of 3.24651 on 1 procs for 940 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 = -2216.71376337 -2216.71664937 -2216.71664937 Force two-norm initial, final = 3.16689 8.2059e-06 Force max component initial, final = 3.09177 6.88634e-06 Final line search alpha, max atom move = 1 6.88634e-06 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2997 | 2.2997 | 2.2997 | 0.0 | 70.84 Neigh | 0.3907 | 0.3907 | 0.3907 | 0.0 | 12.03 Comm | 0.13705 | 0.13705 | 0.13705 | 0.0 | 4.22 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.04 Other | | 0.4176 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 186 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113182 -2216.6974 -2216.6974 55.258551 37.123461 2.8239141 125.82828 -2216.6974 0 113200 -2216.6975 -2216.6975 -10.105516 -20.140484 0.61715348 -10.793217 -2216.6975 0 113300 -2216.6975 -2216.6975 1.1639322 1.0560806 4.2704125 -1.8346965 -2216.6975 0 113400 -2216.6975 -2216.6975 -0.0055855216 -0.020686533 -0.057217057 0.061147025 -2216.6975 0 113448 -2216.6975 -2216.6975 -0.10874325 -0.074310332 -0.21154931 -0.040370118 -2216.6975 0 Loop time of 1.03864 on 1 procs for 266 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 = -2216.69743315 -2216.6974794 -2216.6974794 Force two-norm initial, final = 0.440242 0.000777354 Force max component initial, final = 0.416863 0.000700863 Final line search alpha, max atom move = 1 0.000700863 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65798 | 0.65798 | 0.65798 | 0.0 | 63.35 Neigh | 0.26112 | 0.26112 | 0.26112 | 0.0 | 25.14 Comm | 0.041559 | 0.041559 | 0.041559 | 0.0 | 4.00 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.03 Other | | 0.07758 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113448 -2216.8269 -2216.8269 -204.12394 78.354072 4.0875625 -694.81346 -2216.8269 0 113500 -2216.8285 -2216.8285 2.6938312 3.4424699 3.6996249 0.9393988 -2216.8285 0 113600 -2216.8285 -2216.8285 -0.50121181 0.75573517 1.0718429 -3.3312136 -2216.8285 0 113700 -2216.8285 -2216.8285 -0.48240607 -0.47847736 -0.27488243 -0.69385843 -2216.8285 0 113800 -2216.8285 -2216.8285 -0.080708969 -0.14759765 -0.019074036 -0.075455222 -2216.8285 0 113900 -2216.8285 -2216.8285 -0.02320732 0.019030169 -0.02436984 -0.064282289 -2216.8285 0 114000 -2216.8285 -2216.8285 0.0001560793 -0.017909048 -0.0044154061 0.022792692 -2216.8285 0 114100 -2216.8285 -2216.8285 -0.0018579217 -0.004555143 -0.013725089 0.012706467 -2216.8285 0 114111 -2216.8285 -2216.8285 -0.016227561 -0.023239362 -0.021278719 -0.0041646007 -2216.8285 0 Loop time of 2.32256 on 1 procs for 663 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 = -2216.82685127 -2216.82853229 -2216.82853229 Force two-norm initial, final = 2.3567 0.000160491 Force max component initial, final = 2.30192 7.6987e-05 Final line search alpha, max atom move = 1 7.6987e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7261 | 1.7261 | 1.7261 | 0.0 | 74.32 Neigh | 0.26903 | 0.26903 | 0.26903 | 0.0 | 11.58 Comm | 0.094553 | 0.094553 | 0.094553 | 0.0 | 4.07 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.03 Other | | 0.2319 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114111 -2217.1055 -2217.1055 -470.70744 129.2039 -18.18334 -1523.1429 -2217.1055 0 114200 -2217.1133 -2217.1133 32.653615 -5.0401048 34.338588 68.662361 -2217.1133 0 114300 -2217.1134 -2217.1134 4.2599314 8.2197501 0.1079862 4.4520579 -2217.1134 0 114400 -2217.1134 -2217.1134 -0.76507735 -1.0300822 -0.61814369 -0.64700621 -2217.1134 0 114500 -2217.1134 -2217.1134 0.34789243 -0.87156779 2.0231596 -0.10791448 -2217.1134 0 114600 -2217.1134 -2217.1134 0.25742982 -0.0449555 0.033930452 0.78331452 -2217.1134 0 114700 -2217.1134 -2217.1134 -0.31906702 0.77275885 -1.2979134 -0.43204651 -2217.1134 0 114800 -2217.1134 -2217.1134 -0.14175615 0.23119555 -0.47822028 -0.17824373 -2217.1134 0 114900 -2217.1134 -2217.1134 0.020051839 0.74225243 -0.54552088 -0.13657602 -2217.1134 0 115000 -2217.1134 -2217.1134 -0.058231131 -0.025578948 0.096047522 -0.24516197 -2217.1134 0 115066 -2217.1134 -2217.1134 -0.0590374 -0.032723315 -0.0035505262 -0.14083836 -2217.1134 0 Loop time of 3.52643 on 1 procs for 955 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 = -2217.10554772 -2217.11341592 -2217.11341592 Force two-norm initial, final = 5.1484 0.000492393 Force max component initial, final = 5.04587 0.000466567 Final line search alpha, max atom move = 1 0.000466567 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3701 | 2.3701 | 2.3701 | 0.0 | 67.21 Neigh | 0.67125 | 0.67125 | 0.67125 | 0.0 | 19.03 Comm | 0.16716 | 0.16716 | 0.16716 | 0.0 | 4.74 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.03 Other | | 0.3165 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 306 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115066 -2217.5383 -2217.5383 -708.54173 191.5752 -10.553271 -2306.6471 -2217.5383 0 115100 -2217.5549 -2217.5549 -57.352502 -117.55075 17.801546 -72.308299 -2217.5549 0 115200 -2217.5568 -2217.5568 29.650939 -100.07794 131.83427 57.196487 -2217.5568 0 115300 -2217.5568 -2217.5568 -0.019826275 -1.5761732 7.0685169 -5.5518225 -2217.5568 0 115400 -2217.5568 -2217.5568 5.6111175 9.2734894 -1.1605662 8.7204292 -2217.5568 0 115500 -2217.5568 -2217.5568 -0.18544778 -0.37900524 0.26010154 -0.43743963 -2217.5568 0 115600 -2217.5568 -2217.5568 0.26707305 1.1496595 0.87111165 -1.2195521 -2217.5568 0 115700 -2217.5568 -2217.5568 0.0015888161 0.011409992 -0.0013535273 -0.0052900164 -2217.5568 0 115800 -2217.5568 -2217.5568 -1.0484083e-05 -4.0453303e-05 1.1251564e-05 -2.25051e-06 -2217.5568 0 115900 -2217.5568 -2217.5568 -2.8086382e-06 -2.6102042e-06 -3.0519494e-06 -2.763761e-06 -2217.5568 0 115927 -2217.5568 -2217.5568 -6.1990956e-07 -1.0092453e-06 -2.2821611e-07 -6.222673e-07 -2217.5568 0 Loop time of 3.28254 on 1 procs for 861 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 = -2217.53834156 -2217.55683025 -2217.55683025 Force two-norm initial, final = 7.79603 4.00325e-09 Force max component initial, final = 7.64045 3.34227e-09 Final line search alpha, max atom move = 1 3.34227e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0963 | 2.0963 | 2.0963 | 0.0 | 63.86 Neigh | 0.67002 | 0.67002 | 0.67002 | 0.0 | 20.41 Comm | 0.20436 | 0.20436 | 0.20436 | 0.0 | 6.23 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.03 Other | | 0.3106 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 316 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115927 -2218.1311 -2218.1311 -989.73281 224.79458 -66.47327 -3127.5197 -2218.1311 0 116000 -2218.1638 -2218.1638 1.2689352 -51.881285 -194.29704 249.98513 -2218.1638 0 116100 -2218.1652 -2218.1652 21.936974 45.98626 9.6994398 10.125224 -2218.1652 0 116200 -2218.1653 -2218.1653 0.94824075 3.6851864 -1.375652 0.53518789 -2218.1653 0 116300 -2218.1653 -2218.1653 -0.48670814 -0.39592551 -0.57484808 -0.48935084 -2218.1653 0 116400 -2218.1653 -2218.1653 0.51436293 0.2750083 0.19518914 1.0728914 -2218.1653 0 116500 -2218.1653 -2218.1653 -0.022672618 -0.042487506 -0.00030233657 -0.025228012 -2218.1653 0 116600 -2218.1653 -2218.1653 0.019413017 0.030929022 -0.0037664683 0.031076498 -2218.1653 0 116700 -2218.1653 -2218.1653 3.3111204e-05 -0.0003907094 -0.0001172077 0.00060725072 -2218.1653 0 116800 -2218.1653 -2218.1653 1.3932438e-07 1.4013981e-07 9.8132546e-08 1.7970079e-07 -2218.1653 0 116899 -2218.1653 -2218.1653 3.3875818e-09 -2.8339624e-09 1.8189268e-09 1.1177781e-08 -2218.1653 0 Loop time of 3.73841 on 1 procs for 972 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 = -2218.1311226 -2218.16529158 -2218.16529158 Force two-norm initial, final = 10.5595 6.82578e-11 Force max component initial, final = 10.3574 3.70171e-11 Final line search alpha, max atom move = 1 3.70171e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5035 | 2.5035 | 2.5035 | 0.0 | 66.97 Neigh | 0.81962 | 0.81962 | 0.81962 | 0.0 | 21.92 Comm | 0.14933 | 0.14933 | 0.14933 | 0.0 | 3.99 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.013426 | 0.013426 | 0.013426 | 0.0 | 0.36 Other | | 0.2523 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 382 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116899 -2218.8932 -2218.8932 -1207.8305 279.1774 -13.62341 -3889.0456 -2218.8932 0 116900 -2218.8956 -2218.8956 524.76348 869.1137 748.70384 -43.527087 -2218.8956 0 117000 -2218.9466 -2218.9466 5.1263058 -8.6295646 19.373675 4.6348068 -2218.9466 0 117100 -2218.9473 -2218.9473 12.696216 2.5826879 16.003517 19.502442 -2218.9473 0 117200 -2218.9473 -2218.9473 1.0380281 0.55923877 9.1824607 -6.627615 -2218.9473 0 117300 -2218.9473 -2218.9473 -5.5962455 -4.4294876 -7.1835066 -5.1757423 -2218.9473 0 117400 -2218.9473 -2218.9473 -0.045814358 -0.26171555 -0.18136071 0.30563319 -2218.9473 0 117500 -2218.9473 -2218.9473 0.48194648 0.38493284 0.78180811 0.2790985 -2218.9473 0 117593 -2218.9473 -2218.9473 -0.015449665 -0.0021483412 -0.0048184198 -0.039382235 -2218.9473 0 Loop time of 2.85181 on 1 procs for 694 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 = -2218.8931592 -2218.94734899 -2218.94734899 Force two-norm initial, final = 13.1284 0.000205338 Force max component initial, final = 12.8758 0.000130386 Final line search alpha, max atom move = 1 0.000130386 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7875 | 1.7875 | 1.7875 | 0.0 | 62.68 Neigh | 0.71231 | 0.71231 | 0.71231 | 0.0 | 24.98 Comm | 0.14217 | 0.14217 | 0.14217 | 0.0 | 4.99 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.03 Other | | 0.2088 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 388 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117593 -2219.8333 -2219.8333 -1465.7565 274.51887 -10.894864 -4660.8934 -2219.8333 0 117600 -2219.8856 -2219.8856 -117.80604 -189.94188 -205.63408 42.157835 -2219.8856 0 117700 -2219.9106 -2219.9106 -135.72385 -347.96702 23.028748 -82.233266 -2219.9106 0 117800 -2219.9127 -2219.9127 1.2070416 5.1309675 1.0711947 -2.5810374 -2219.9127 0 117900 -2219.9127 -2219.9127 -1.949219 -2.4256179 1.3097857 -4.7318247 -2219.9127 0 118000 -2219.9127 -2219.9127 -4.0925088 -2.6124244 -2.2475191 -7.417583 -2219.9127 0 118100 -2219.9127 -2219.9127 0.18060392 0.22947995 0.2405502 0.071781594 -2219.9127 0 118200 -2219.9127 -2219.9127 1.3158938 2.1633308 1.1789107 0.60543982 -2219.9127 0 118300 -2219.9127 -2219.9127 -0.014813023 -0.0039009318 -0.029028117 -0.01151002 -2219.9127 0 118400 -2219.9127 -2219.9127 -0.0030261641 -0.0058821097 0.00036867894 -0.0035650616 -2219.9127 0 118500 -2219.9127 -2219.9127 -7.3384499e-05 -5.9643777e-05 -1.8127875e-05 -0.00014238185 -2219.9127 0 118600 -2219.9127 -2219.9127 -1.0468523e-05 -6.7425195e-06 -2.8297469e-05 3.63442e-06 -2219.9127 0 118631 -2219.9127 -2219.9127 2.3990727e-06 3.7834663e-06 2.0488305e-06 1.3649214e-06 -2219.9127 0 Loop time of 3.88078 on 1 procs for 1038 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 = -2219.83325222 -2219.91270678 -2219.91270678 Force two-norm initial, final = 15.7194 2.04408e-08 Force max component initial, final = 15.4259 1.25163e-08 Final line search alpha, max atom move = 1 1.25163e-08 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4076 | 2.4076 | 2.4076 | 0.0 | 62.04 Neigh | 0.88532 | 0.88532 | 0.88532 | 0.0 | 22.81 Comm | 0.18623 | 0.18623 | 0.18623 | 0.0 | 4.80 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.03 Other | | 0.4001 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 390 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118631 -2220.9618 -2220.9618 -1713.5052 261.11797 -3.6120745 -5398.0216 -2220.9618 0 118700 -2221.068 -2221.068 196.65457 115.9579 -104.34745 578.35325 -2221.068 0 118800 -2221.071 -2221.071 0.40932133 1.7773997 1.1480654 -1.6975011 -2221.071 0 118900 -2221.071 -2221.071 0.40115505 -0.19428245 0.80127071 0.59647687 -2221.071 0 119000 -2221.0711 -2221.0711 -0.53559396 -0.35988565 -0.77264264 -0.47425359 -2221.0711 0 119100 -2221.0711 -2221.0711 0.004997424 1.1976876 -0.61055277 -0.57214252 -2221.0711 0 119200 -2221.0711 -2221.0711 0.21014461 -0.018318803 0.2061354 0.44261723 -2221.0711 0 119274 -2221.0711 -2221.0711 0.10300429 -0.090455543 0.14944795 0.25002045 -2221.0711 0 Loop time of 2.04053 on 1 procs for 643 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 = -2220.96182248 -2221.07105771 -2221.07105771 Force two-norm initial, final = 18.195 0.00107252 Force max component initial, final = 17.8582 0.000827145 Final line search alpha, max atom move = 1 0.000827145 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2735 | 1.2735 | 1.2735 | 0.0 | 62.41 Neigh | 0.55109 | 0.55109 | 0.55109 | 0.0 | 27.01 Comm | 0.073152 | 0.073152 | 0.073152 | 0.0 | 3.58 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.04 Other | | 0.1419 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 328 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119274 -2222.2853 -2222.2853 -1972.4873 181.15457 7.0236943 -6105.6401 -2222.2853 0 119300 -2222.411 -2222.411 -125.87933 -363.84489 43.815257 -57.608357 -2222.411 0 119400 -2222.4286 -2222.4286 3.5534 4.9547991 -6.6364817 12.341883 -2222.4286 0 119500 -2222.4287 -2222.4287 -6.5652709 -6.9992254 -8.9708522 -3.7257351 -2222.4287 0 119600 -2222.4287 -2222.4287 -2.2805747 -6.7704732 4.3398346 -4.4110856 -2222.4287 0 119700 -2222.4287 -2222.4287 1.3293357 3.4288398 0.79616242 -0.23699513 -2222.4287 0 119800 -2222.4287 -2222.4287 0.0071816324 0.1304045 -0.30373415 0.19487455 -2222.4287 0 119900 -2222.4287 -2222.4287 0.011490119 0.015170429 0.019080924 0.00021900609 -2222.4287 0 120000 -2222.4287 -2222.4287 0.00014621265 -0.0051516392 0.0095804083 -0.0039901312 -2222.4287 0 120100 -2222.4287 -2222.4287 8.7355357e-05 0.00049388568 7.6316276e-05 -0.00030813589 -2222.4287 0 120159 -2222.4287 -2222.4287 0.00058360527 0.0010689996 0.00073210039 -5.0284143e-05 -2222.4287 0 Loop time of 3.4633 on 1 procs for 885 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 = -2222.28531222 -2222.42869373 -2222.42869373 Force two-norm initial, final = 20.5638 4.43821e-06 Force max component initial, final = 20.1896 3.5327e-06 Final line search alpha, max atom move = 1 3.5327e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2382 | 2.2382 | 2.2382 | 0.0 | 64.63 Neigh | 0.7684 | 0.7684 | 0.7684 | 0.0 | 22.19 Comm | 0.16724 | 0.16724 | 0.16724 | 0.0 | 4.83 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.03 Other | | 0.2881 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 368 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120159 -2223.8051 -2223.8051 -2217.3046 51.383542 35.414921 -6738.7124 -2223.8051 0 120200 -2223.9717 -2223.9717 -565.6473 -1164.739 -638.25537 106.05244 -2223.9717 0 120300 -2223.9807 -2223.9807 -85.623351 58.308417 -150.85583 -164.32264 -2223.9807 0 120400 -2223.9833 -2223.9833 -0.5076658 -3.1032181 2.6246269 -1.0444063 -2223.9833 0 120500 -2223.9833 -2223.9833 0.97124535 1.0935963 0.5095372 1.3106026 -2223.9833 0 120600 -2223.9833 -2223.9833 -0.60031546 -0.7248207 0.44645942 -1.5225851 -2223.9833 0 120700 -2223.9833 -2223.9833 -1.4355016 -4.5556911 0.30723641 -0.058050053 -2223.9833 0 120800 -2223.9833 -2223.9833 0.098859308 -2.4033255 2.5234217 0.17648178 -2223.9833 0 120900 -2223.9833 -2223.9833 0.016730592 -0.011020485 -0.013354918 0.07456718 -2223.9833 0 121000 -2223.9833 -2223.9833 -0.0028811336 -0.0020103043 -0.0068679899 0.00023489339 -2223.9833 0 121026 -2223.9833 -2223.9833 -0.00095901578 -0.0034266614 0.0032565895 -0.0027069754 -2223.9833 0 Loop time of 3.53986 on 1 procs for 867 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 = -2223.80507864 -2223.98330418 -2223.98330418 Force two-norm initial, final = 22.6853 3.66961e-05 Force max component initial, final = 22.2709 1.13171e-05 Final line search alpha, max atom move = 1 1.13171e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.195 | 2.195 | 2.195 | 0.0 | 62.01 Neigh | 0.93886 | 0.93886 | 0.93886 | 0.0 | 26.52 Comm | 0.13779 | 0.13779 | 0.13779 | 0.0 | 3.89 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.03 Other | | 0.267 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 458 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121026 -2225.5022 -2225.5022 -2401.7464 -108.74416 111.32024 -7207.8153 -2225.5022 0 121100 -2225.7046 -2225.7046 -39.278288 -79.282761 136.60925 -175.16135 -2225.7046 0 121200 -2225.7113 -2225.7113 -11.498541 -32.319822 6.8707715 -9.0465739 -2225.7113 0 121300 -2225.7115 -2225.7115 -5.55108 -3.1916418 -7.7111205 -5.7504779 -2225.7115 0 121400 -2225.7116 -2225.7116 8.8369592 14.779276 6.2484344 5.4831668 -2225.7116 0 121500 -2225.7116 -2225.7116 -0.80723747 -2.0219132 -1.7633128 1.3635136 -2225.7116 0 121600 -2225.7116 -2225.7116 0.40666057 0.37447111 0.41753138 0.42797924 -2225.7116 0 121700 -2225.7116 -2225.7116 0.53238876 0.11606195 1.1017017 0.37940264 -2225.7116 0 121800 -2225.7116 -2225.7116 -0.019834955 -0.082090689 -0.062437289 0.085023113 -2225.7116 0 121900 -2225.7116 -2225.7116 -0.048120152 -0.0606127 -0.143035 0.059287244 -2225.7116 0 122000 -2225.7116 -2225.7116 -0.0068326706 0.029084304 0.057066157 -0.10664847 -2225.7116 0 122100 -2225.7116 -2225.7116 -0.0068098721 -0.021169301 -0.0087263646 0.0094660492 -2225.7116 0 122200 -2225.7116 -2225.7116 -0.025963562 -0.030204301 -0.031864661 -0.015821723 -2225.7116 0 122300 -2225.7116 -2225.7116 -0.00093594422 -0.0016507058 0.0017695011 -0.002926628 -2225.7116 0 122329 -2225.7116 -2225.7116 0.0014746586 3.0736826e-05 0.0010039957 0.0033892432 -2225.7116 0 Loop time of 4.99818 on 1 procs for 1303 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 = -2225.50223612 -2225.71157585 -2225.71157585 Force two-norm initial, final = 24.2692 1.17144e-05 Force max component initial, final = 23.8072 1.11951e-05 Final line search alpha, max atom move = 1 1.11951e-05 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2637 | 3.2637 | 3.2637 | 0.0 | 65.30 Neigh | 1.0165 | 1.0165 | 1.0165 | 0.0 | 20.34 Comm | 0.19649 | 0.19649 | 0.19649 | 0.0 | 3.93 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0016177 | 0.0016177 | 0.0016177 | 0.0 | 0.03 Other | | 0.5196 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 470 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122329 -2227.3299 -2227.3299 -2523.4874 -357.33609 222.21947 -7435.3455 -2227.3299 0 122400 -2227.5536 -2227.5536 -617.82582 -853.65612 78.354383 -1078.1757 -2227.5536 0 122500 -2227.5577 -2227.5577 -25.12735 -28.96827 111.12802 -157.5418 -2227.5577 0 122600 -2227.5587 -2227.5587 2.9843737 3.7174032 2.5981418 2.6375761 -2227.5587 0 122700 -2227.5588 -2227.5588 -4.478405 -4.7777265 -7.0859441 -1.5715445 -2227.5588 0 122800 -2227.5588 -2227.5588 0.74034113 1.0222439 0.64229844 0.55648101 -2227.5588 0 122900 -2227.5588 -2227.5588 -0.25248746 -0.212365 -0.34837619 -0.19672121 -2227.5588 0 123000 -2227.5588 -2227.5588 -0.019527045 0.070299552 -0.13033496 0.0014542761 -2227.5588 0 123100 -2227.5588 -2227.5588 -0.033693751 -0.027494084 0.070949516 -0.14453668 -2227.5588 0 123200 -2227.5588 -2227.5588 -0.0087422861 0.013110955 -0.022003654 -0.017334159 -2227.5588 0 123300 -2227.5588 -2227.5588 -0.0080092499 0.011569439 -0.011741569 -0.023855619 -2227.5588 0 123400 -2227.5588 -2227.5588 -0.00081244636 -0.0058424139 0.0055271982 -0.0021221234 -2227.5588 0 123457 -2227.5588 -2227.5588 5.1888012e-06 -0.00045704433 0.00016548994 0.00030712079 -2227.5588 0 Loop time of 4.12102 on 1 procs for 1128 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 = -2227.32994437 -2227.5587744 -2227.5587744 Force two-norm initial, final = 25.0688 1.93894e-06 Force max component initial, final = 24.5434 1.50752e-06 Final line search alpha, max atom move = 1 1.50752e-06 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.837 | 2.837 | 2.837 | 0.0 | 68.84 Neigh | 0.72025 | 0.72025 | 0.72025 | 0.0 | 17.48 Comm | 0.133 | 0.133 | 0.133 | 0.0 | 3.23 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 0.03 Other | | 0.4292 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48330 ave 48330 max 48330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48330 Ave neighs/atom = 416.638 Neighbor list builds = 385 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123457 -2229.1945 -2229.1945 -2516.6674 -679.10154 398.4423 -7269.343 -2229.1945 0 123500 -2229.3906 -2229.3906 484.49077 1009.4265 758.08976 -314.044 -2229.3906 0 123600 -2229.413 -2229.413 -114.02965 -43.371788 -50.748785 -247.96837 -2229.413 0 123700 -2229.4163 -2229.4163 -14.024845 12.232915 -29.353233 -24.954216 -2229.4163 0 123800 -2229.4164 -2229.4164 12.525505 1.168807 8.8443393 27.56337 -2229.4164 0 123900 -2229.4164 -2229.4164 -21.92661 -26.297177 6.0128603 -45.495514 -2229.4164 0 124000 -2229.4165 -2229.4165 0.66345264 4.352197 -8.9272883 6.5654493 -2229.4165 0 124100 -2229.4165 -2229.4165 -0.052942636 0.22854736 0.029247632 -0.4166229 -2229.4165 0 124200 -2229.4165 -2229.4165 0.076405625 0.083931167 0.036840487 0.10844522 -2229.4165 0 124300 -2229.4165 -2229.4165 0.076957976 0.10962137 0.13704171 -0.015789151 -2229.4165 0 124400 -2229.4165 -2229.4165 0.012512032 0.028611866 -0.0067489341 0.015673164 -2229.4165 0 124500 -2229.4165 -2229.4165 0.013405748 -0.0087211374 0.025195334 0.023743047 -2229.4165 0 124584 -2229.4165 -2229.4165 0.0064744198 0.001617293 0.0015056998 0.016300267 -2229.4165 0 Loop time of 4.18906 on 1 procs for 1127 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.19452271 -2229.41645989 -2229.41645989 Force two-norm initial, final = 24.6106 8.27775e-05 Force max component initial, final = 23.9802 5.37772e-05 Final line search alpha, max atom move = 1 5.37772e-05 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6342 | 2.6342 | 2.6342 | 0.0 | 62.88 Neigh | 0.96122 | 0.96122 | 0.96122 | 0.0 | 22.95 Comm | 0.203 | 0.203 | 0.203 | 0.0 | 4.85 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.03 Other | | 0.3889 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 514 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124584 -2230.9322 -2230.9322 -2354.4852 -1074.837 635.14655 -6623.765 -2230.9322 0 124600 -2231.0834 -2231.0834 -1050.9381 1220.8213 -2837.4468 -1536.1888 -2231.0834 0 124700 -2231.1128 -2231.1128 -252.49341 -142.24253 -142.20862 -473.02908 -2231.1128 0 124800 -2231.1145 -2231.1145 -12.43661 9.7561291 -31.596613 -15.469346 -2231.1145 0 124900 -2231.1146 -2231.1146 -12.959194 -2.8048082 -25.578374 -10.494398 -2231.1146 0 125000 -2231.1147 -2231.1147 4.8143564 11.656625 -5.1148795 7.9013232 -2231.1147 0 125100 -2231.1147 -2231.1147 -2.9794864 -6.827483 -2.4309114 0.31993517 -2231.1147 0 125200 -2231.1147 -2231.1147 0.0033075612 0.10452743 0.017500934 -0.11210568 -2231.1147 0 125300 -2231.1147 -2231.1147 0.028102185 0.047060706 0.064429269 -0.027183419 -2231.1147 0 125393 -2231.1147 -2231.1147 -0.0027498686 -0.011095774 0.011699057 -0.0088528894 -2231.1147 0 Loop time of 3.41454 on 1 procs for 809 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 = -2230.93220009 -2231.11467559 -2231.11467559 Force two-norm initial, final = 22.6668 6.14507e-05 Force max component initial, final = 21.8376 3.85472e-05 Final line search alpha, max atom move = 1 3.85472e-05 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0089 | 2.0089 | 2.0089 | 0.0 | 58.83 Neigh | 0.94072 | 0.94072 | 0.94072 | 0.0 | 27.55 Comm | 0.1478 | 0.1478 | 0.1478 | 0.0 | 4.33 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.03 Other | | 0.3159 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 Neighbor list builds = 443 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125393 -2232.3297 -2232.3297 -1858.2098 -1447.0161 997.98859 -5125.6018 -2232.3297 0 125400 -2232.4019 -2232.4019 -453.22117 -937.14856 -758.57762 336.06268 -2232.4019 0 125500 -2232.438 -2232.438 14.579522 -11.707815 11.460549 43.98583 -2232.438 0 125600 -2232.4395 -2232.4395 -5.9428484 -5.3808476 -9.9829335 -2.4647639 -2232.4395 0 125700 -2232.4398 -2232.4398 6.0311125 -21.072251 24.032683 15.132905 -2232.4398 0 125800 -2232.4398 -2232.4398 -0.66024155 -0.64144055 1.3382579 -2.677542 -2232.4398 0 125900 -2232.4398 -2232.4398 -0.37274751 -0.70701763 0.82758552 -1.2388104 -2232.4398 0 126000 -2232.4398 -2232.4398 -0.057630415 0.16793226 -0.52552098 0.18469747 -2232.4398 0 126100 -2232.4398 -2232.4398 0.011504931 0.011636156 -0.076649495 0.099528131 -2232.4398 0 126200 -2232.4398 -2232.4398 -2.166137e-06 6.0173177e-05 -0.00046850402 0.00040183244 -2232.4398 0 126300 -2232.4398 -2232.4398 -0.00039518019 -0.00038696082 -0.00064509009 -0.00015348966 -2232.4398 0 126400 -2232.4398 -2232.4398 2.4386194e-07 -6.2213873e-07 5.4586401e-07 8.0786055e-07 -2232.4398 0 126405 -2232.4398 -2232.4398 -1.0124799e-05 -8.5734012e-06 -1.3580582e-05 -8.2204128e-06 -2232.4398 0 Loop time of 3.98779 on 1 procs for 1012 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 = -2232.3296905 -2232.4398334 -2232.4398334 Force two-norm initial, final = 18.2003 5.94879e-08 Force max component initial, final = 16.8895 4.47251e-08 Final line search alpha, max atom move = 1 4.47251e-08 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7307 | 2.7307 | 2.7307 | 0.0 | 68.48 Neigh | 0.79364 | 0.79364 | 0.79364 | 0.0 | 19.90 Comm | 0.19123 | 0.19123 | 0.19123 | 0.0 | 4.80 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.03 Other | | 0.2706 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 412 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126405 -2233.1741 -2233.1741 -1159.2258 -1816.98 1377.8265 -3038.5239 -2233.1741 0 126500 -2233.2116 -2233.2116 -15.758521 18.888277 -20.777386 -45.386452 -2233.2116 0 126600 -2233.2122 -2233.2122 -0.073447674 -5.3170365 27.80297 -22.706276 -2233.2122 0 126700 -2233.2123 -2233.2123 -1.8826486 3.9050333 -9.8523989 0.2994199 -2233.2123 0 126800 -2233.2123 -2233.2123 -0.5969637 -1.680894 -0.21875076 0.10875372 -2233.2123 0 126900 -2233.2123 -2233.2123 -1.2225316 -0.89807766 -1.1313365 -1.6381806 -2233.2123 0 127000 -2233.2123 -2233.2123 -0.051062941 -0.0041497498 -0.14605606 -0.0029830119 -2233.2123 0 127100 -2233.2123 -2233.2123 -0.03584031 -0.065947019 -0.036961237 -0.0046126738 -2233.2123 0 127200 -2233.2123 -2233.2123 0.06103207 0.10985573 0.0036048695 0.069635612 -2233.2123 0 127300 -2233.2123 -2233.2123 -0.015715566 -0.088167315 0.014421606 0.026599009 -2233.2123 0 127336 -2233.2123 -2233.2123 -0.042680562 0.01066556 -0.14690854 0.008201292 -2233.2123 0 Loop time of 3.71309 on 1 procs for 931 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 = -2233.17409428 -2233.21227973 -2233.21227973 Force two-norm initial, final = 12.6886 0.000512056 Force max component initial, final = 10.0084 0.000483669 Final line search alpha, max atom move = 1 0.000483669 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4385 | 2.4385 | 2.4385 | 0.0 | 65.67 Neigh | 0.70547 | 0.70547 | 0.70547 | 0.0 | 19.00 Comm | 0.093964 | 0.093964 | 0.093964 | 0.0 | 2.53 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.03 Other | | 0.4737 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 Neighbor list builds = 388 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127336 -2233.3718 -2233.3718 -240.89203 -1836.6764 1740.9939 -626.99356 -2233.3718 0 127400 -2233.3748 -2233.3748 3.4258073 16.840013 -12.177781 5.61519 -2233.3748 0 127500 -2233.3749 -2233.3749 7.7597421 3.3532888 13.23991 6.686027 -2233.3749 0 127600 -2233.3749 -2233.3749 0.1241302 0.18819212 0.37954075 -0.19534227 -2233.3749 0 127700 -2233.3749 -2233.3749 0.041446244 0.036459794 0.018952994 0.068925946 -2233.3749 0 127800 -2233.3749 -2233.3749 -0.18071303 0.31645893 -0.36027345 -0.49832457 -2233.3749 0 127899 -2233.3749 -2233.3749 0.0015515363 0.0016110261 0.0026133306 0.00043025229 -2233.3749 0 Loop time of 2.17686 on 1 procs for 563 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 = -2233.37183937 -2233.37490939 -2233.37490939 Force two-norm initial, final = 8.59725 3.43581e-05 Force max component initial, final = 6.04833 8.60328e-06 Final line search alpha, max atom move = 1 8.60328e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3237 | 1.3237 | 1.3237 | 0.0 | 60.81 Neigh | 0.54162 | 0.54162 | 0.54162 | 0.0 | 24.88 Comm | 0.061808 | 0.061808 | 0.061808 | 0.0 | 2.84 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.03 Other | | 0.2489 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 226 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127899 -2232.9343 -2232.9343 661.69426 125.40873 100.59329 1759.0808 -2232.9343 0 127900 -2232.9347 -2232.9347 -349.7986 -445.95263 -454.94764 -148.49553 -2232.9347 0 128000 -2232.9458 -2232.9458 -4.4148645 2.7910135 -48.375054 32.339447 -2232.9458 0 128100 -2232.946 -2232.946 -0.23761639 -15.072747 13.443797 0.91610164 -2232.946 0 128200 -2232.946 -2232.946 -0.38341833 -4.0490067 4.6272194 -1.7284677 -2232.946 0 128300 -2232.946 -2232.946 -0.20218318 1.1454489 0.37104292 -2.1230414 -2232.946 0 128400 -2232.946 -2232.946 -1.6704799 -2.7277671 -1.170118 -1.1135546 -2232.946 0 128493 -2232.946 -2232.946 0.014016252 -0.020809616 0.12296585 -0.060107475 -2232.946 0 Loop time of 2.41246 on 1 procs for 594 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 = -2232.93425575 -2232.9460366 -2232.9460366 Force two-norm initial, final = 5.94898 0.000678232 Force max component initial, final = 5.79254 0.000404976 Final line search alpha, max atom move = 1 0.000404976 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5535 | 1.5535 | 1.5535 | 0.0 | 64.40 Neigh | 0.56446 | 0.56446 | 0.56446 | 0.0 | 23.40 Comm | 0.11193 | 0.11193 | 0.11193 | 0.0 | 4.64 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.03 Other | | 0.1817 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 290 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128493 -2232.4943 -2232.4943 689.04723 -1638.1706 1851.8867 1853.4256 -2232.4943 0 128500 -2232.5045 -2232.5045 -290.71536 -187.60174 -277.30047 -407.24387 -2232.5045 0 128600 -2232.5081 -2232.5081 67.264937 68.918003 205.85397 -72.977163 -2232.5081 0 128700 -2232.5084 -2232.5084 -5.6642859 -16.977645 -12.00393 11.988718 -2232.5084 0 128800 -2232.5084 -2232.5084 -0.20966895 0.70476137 -1.7433491 0.40958085 -2232.5084 0 128900 -2232.5084 -2232.5084 -0.10635451 -0.036418674 -0.24697935 -0.03566552 -2232.5084 0 128957 -2232.5084 -2232.5084 0.06852087 -0.054871452 0.2155395 0.04489456 -2232.5084 0 Loop time of 2.03894 on 1 procs for 464 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 = -2232.49430499 -2232.50843266 -2232.50843266 Force two-norm initial, final = 10.2595 0.00112877 Force max component initial, final = 6.10394 0.000709777 Final line search alpha, max atom move = 1 0.000709777 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2052 | 1.2052 | 1.2052 | 0.0 | 59.11 Neigh | 0.55948 | 0.55948 | 0.55948 | 0.0 | 27.44 Comm | 0.09532 | 0.09532 | 0.09532 | 0.0 | 4.67 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.03 Other | | 0.1782 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 312 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128957 -2231.7591 -2231.7591 1164.7573 -1440.5105 1817.4821 3117.3002 -2231.7591 0 129000 -2231.7914 -2231.7914 -1.337408 6.1730212 -47.20155 37.016305 -2231.7914 0 129100 -2231.7943 -2231.7943 -1.1055775 -20.402055 -43.115907 60.201229 -2231.7943 0 129200 -2231.7944 -2231.7944 -1.1948122 0.45981455 -0.75380388 -3.2904472 -2231.7944 0 129300 -2231.7944 -2231.7944 -1.0796997 -9.1612671 -2.1673726 8.0895406 -2231.7944 0 129400 -2231.7944 -2231.7944 -0.0078989808 0.028144372 -0.043796833 -0.0080444819 -2231.7944 0 129500 -2231.7944 -2231.7944 0.074453625 0.20547941 -0.14588419 0.16376565 -2231.7944 0 129600 -2231.7944 -2231.7944 0.012323812 0.017807522 -0.013342252 0.032506166 -2231.7944 0 129651 -2231.7944 -2231.7944 -0.025957165 -0.10614764 0.064726125 -0.036449978 -2231.7944 0 Loop time of 2.765 on 1 procs for 694 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 = -2231.7591004 -2231.79439598 -2231.79439598 Force two-norm initial, final = 12.9772 0.000477849 Force max component initial, final = 10.2676 0.000349774 Final line search alpha, max atom move = 1 0.000349774 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7644 | 1.7644 | 1.7644 | 0.0 | 63.81 Neigh | 0.66076 | 0.66076 | 0.66076 | 0.0 | 23.90 Comm | 0.090441 | 0.090441 | 0.090441 | 0.0 | 3.27 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.03 Other | | 0.2483 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 284 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129651 -2230.9408 -2230.9408 1328.8937 -1195.151 1604.9699 3576.8623 -2230.9408 0 129700 -2230.983 -2230.983 26.35852 17.054284 20.767613 41.253664 -2230.983 0 129800 -2230.9854 -2230.9854 5.8437776 37.235159 -98.99077 79.286944 -2230.9854 0 129900 -2230.9856 -2230.9856 -3.2589647 -5.8831959 -6.0524926 2.1587944 -2230.9856 0 130000 -2230.9856 -2230.9856 1.4140003 3.1333777 -3.1098446 4.2184678 -2230.9856 0 130100 -2230.9856 -2230.9856 1.578638 1.4382368 2.1517056 1.1459716 -2230.9856 0 130200 -2230.9856 -2230.9856 0.00081415809 -0.093542293 -0.0017838558 0.097768623 -2230.9856 0 130300 -2230.9856 -2230.9856 0.021313978 0.02827391 0.039937736 -0.0042697132 -2230.9856 0 130400 -2230.9856 -2230.9856 -0.0037964142 0.017443603 -0.020193355 -0.0086394902 -2230.9856 0 130500 -2230.9856 -2230.9856 -0.0054367263 -0.008842755 -0.0031854976 -0.0042819262 -2230.9856 0 130600 -2230.9856 -2230.9856 0.00049767379 0.00071164557 0.0002211199 0.00056025589 -2230.9856 0 130655 -2230.9856 -2230.9856 0.0001121611 9.3518591e-05 0.00015885298 8.4111724e-05 -2230.9856 0 Loop time of 3.75217 on 1 procs for 1004 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 = -2230.94081915 -2230.98563427 -2230.98563427 Force two-norm initial, final = 13.7237 7.10453e-07 Force max component initial, final = 11.7838 5.23404e-07 Final line search alpha, max atom move = 1 5.23404e-07 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5288 | 2.5288 | 2.5288 | 0.0 | 67.40 Neigh | 0.6193 | 0.6193 | 0.6193 | 0.0 | 16.51 Comm | 0.18302 | 0.18302 | 0.18302 | 0.0 | 4.88 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.03 Other | | 0.4195 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 318 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130655 -2230.1707 -2230.1707 1261.2297 -986.6862 1341.8084 3428.5668 -2230.1707 0 130700 -2230.2091 -2230.2091 21.984212 38.002387 25.682843 2.2674061 -2230.2091 0 130800 -2230.2115 -2230.2115 -15.604233 -48.307836 46.669637 -45.1745 -2230.2115 0 130900 -2230.2116 -2230.2116 4.3143758 -3.8578213 -0.78459766 17.585546 -2230.2116 0 131000 -2230.2116 -2230.2116 -22.504614 -18.691616 -10.050166 -38.772059 -2230.2116 0 131100 -2230.2116 -2230.2116 -0.20298147 -0.23619533 -1.3165981 0.94384901 -2230.2116 0 131200 -2230.2116 -2230.2116 -0.067277737 0.21042711 -1.0159941 0.60373379 -2230.2116 0 131300 -2230.2116 -2230.2116 -0.080923346 -0.34950131 -0.12478232 0.23151359 -2230.2116 0 131400 -2230.2116 -2230.2116 -0.45822794 -0.82005855 -0.16925612 -0.38536915 -2230.2116 0 131500 -2230.2116 -2230.2116 -0.15966601 -0.33896977 -0.11609558 -0.023932672 -2230.2116 0 131600 -2230.2116 -2230.2116 -0.11267727 -0.13269306 -0.058504385 -0.14683437 -2230.2116 0 131614 -2230.2116 -2230.2116 -0.09719516 -0.12257825 -0.062906817 -0.10610041 -2230.2116 0 Loop time of 3.69436 on 1 procs for 959 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 = -2230.17067961 -2230.21157736 -2230.21157736 Force two-norm initial, final = 12.7781 0.000925485 Force max component initial, final = 11.298 0.000404071 Final line search alpha, max atom move = 1 0.000404071 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5228 | 2.5228 | 2.5228 | 0.0 | 68.29 Neigh | 0.66859 | 0.66859 | 0.66859 | 0.0 | 18.10 Comm | 0.096037 | 0.096037 | 0.096037 | 0.0 | 2.60 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.03 Other | | 0.4055 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 336 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131614 -2229.5229 -2229.5229 1083.9254 -734.32867 1074.0141 2912.0907 -2229.5229 0 131700 -2229.5521 -2229.5521 16.352694 -38.551061 -95.271585 182.88073 -2229.5521 0 131800 -2229.5526 -2229.5526 -1.8775876 -5.85788 4.2445568 -4.0194396 -2229.5526 0 131900 -2229.5526 -2229.5526 -0.39265484 -0.13139889 -1.2568904 0.2103248 -2229.5526 0 132000 -2229.5526 -2229.5526 -0.86186434 1.2221501 -2.0453888 -1.7623542 -2229.5526 0 132100 -2229.5526 -2229.5526 0.12786899 0.12407345 0.11834888 0.14118463 -2229.5526 0 132200 -2229.5526 -2229.5526 -0.0033290082 -0.049502206 0.086216825 -0.046701644 -2229.5526 0 132300 -2229.5526 -2229.5526 -0.00077544909 -0.012844514 0.016953233 -0.0064350662 -2229.5526 0 132400 -2229.5526 -2229.5526 -0.015452213 -0.01459374 -0.020050541 -0.011712359 -2229.5526 0 132463 -2229.5526 -2229.5526 -0.0020494332 -0.0043328853 0.015807823 -0.017623237 -2229.5526 0 Loop time of 3.29958 on 1 procs for 849 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 = -2229.52290199 -2229.55261666 -2229.55261666 Force two-norm initial, final = 10.7 8.18138e-05 Force max component initial, final = 9.59837 5.80851e-05 Final line search alpha, max atom move = 1 5.80851e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0896 | 2.0896 | 2.0896 | 0.0 | 63.33 Neigh | 0.81539 | 0.81539 | 0.81539 | 0.0 | 24.71 Comm | 0.15374 | 0.15374 | 0.15374 | 0.0 | 4.66 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.03 Other | | 0.2396 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 348 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132463 -2229.0361 -2229.0361 802.96737 -524.50663 746.18746 2187.2213 -2229.0361 0 132500 -2229.0518 -2229.0518 34.087787 70.630927 -4.5276029 36.160038 -2229.0518 0 132600 -2229.0531 -2229.0531 7.6402787 0.077184083 23.860237 -1.0165848 -2229.0531 0 132700 -2229.0531 -2229.0531 0.7248839 -0.47162097 -1.5216741 4.1679467 -2229.0531 0 132800 -2229.0531 -2229.0531 1.0234659 0.91383434 0.94817899 1.2083845 -2229.0531 0 132900 -2229.0531 -2229.0531 -0.36557729 0.0029557788 -0.82696547 -0.27272218 -2229.0531 0 133000 -2229.0531 -2229.0531 0.15444201 0.17833271 0.27041908 0.014574255 -2229.0531 0 133100 -2229.0531 -2229.0531 0.19293293 0.12747236 0.22038289 0.23094352 -2229.0531 0 133200 -2229.0531 -2229.0531 0.0081476576 0.0093552654 0.033635953 -0.018548246 -2229.0531 0 133230 -2229.0531 -2229.0531 0.0074483901 0.0081534852 0.024334818 -0.010143133 -2229.0531 0 Loop time of 2.91563 on 1 procs for 767 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 = -2229.03614141 -2229.05313284 -2229.05313284 Force two-norm initial, final = 7.95484 0.000107931 Force max component initial, final = 7.21069 8.02362e-05 Final line search alpha, max atom move = 1 8.02362e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9302 | 1.9302 | 1.9302 | 0.0 | 66.20 Neigh | 0.58356 | 0.58356 | 0.58356 | 0.0 | 20.01 Comm | 0.13708 | 0.13708 | 0.13708 | 0.0 | 4.70 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.03 Other | | 0.2636 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 288 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133230 -2228.7309 -2228.7309 494.51293 -333.8305 443.82688 1373.5424 -2228.7309 0 133300 -2228.7375 -2228.7375 -85.290762 -78.139959 -36.802192 -140.93013 -2228.7375 0 133400 -2228.7377 -2228.7377 -0.87431766 -0.41267743 -1.0421655 -1.16811 -2228.7377 0 133500 -2228.7377 -2228.7377 0.28883088 -0.073587556 0.56740908 0.37267111 -2228.7377 0 133600 -2228.7377 -2228.7377 6.1728693 5.9239738 0.21973932 12.374895 -2228.7377 0 133700 -2228.7377 -2228.7377 -0.02866086 -0.026120726 -0.031212127 -0.028649727 -2228.7377 0 133800 -2228.7377 -2228.7377 0.0698037 0.10032217 0.095803071 0.013285856 -2228.7377 0 133801 -2228.7377 -2228.7377 -0.096250787 -0.26651888 0.089027903 -0.11126139 -2228.7377 0 Loop time of 2.34548 on 1 procs for 571 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 = -2228.7308931 -2228.73768855 -2228.73768855 Force two-norm initial, final = 4.97469 0.00109189 Force max component initial, final = 4.52893 0.000878897 Final line search alpha, max atom move = 1 0.000878897 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4535 | 1.4535 | 1.4535 | 0.0 | 61.97 Neigh | 0.64924 | 0.64924 | 0.64924 | 0.0 | 27.68 Comm | 0.080599 | 0.080599 | 0.080599 | 0.0 | 3.44 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.03 Other | | 0.1612 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 256 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133801 -2228.617 -2228.617 220.55256 -111.9295 217.38928 556.1979 -2228.617 0 133900 -2228.618 -2228.618 7.3792379 -4.7231294 12.189999 14.670844 -2228.618 0 134000 -2228.618 -2228.618 -0.20569889 -0.12590751 -0.31489669 -0.17629248 -2228.618 0 134100 -2228.618 -2228.618 0.27884141 -0.57045556 1.3317517 0.075228053 -2228.618 0 134200 -2228.618 -2228.618 -0.0069450525 0.00073727615 -0.041869939 0.020297506 -2228.618 0 134300 -2228.618 -2228.618 0.0081190215 -0.0086926966 0.020668152 0.012381609 -2228.618 0 134400 -2228.618 -2228.618 0.00040749031 2.4415676e-06 0.00024530501 0.00097472435 -2228.618 0 134500 -2228.618 -2228.618 0.00041539482 0.00025783633 0.00013190346 0.00085644467 -2228.618 0 134600 -2228.618 -2228.618 6.8974788e-07 4.5344121e-07 7.5900732e-07 8.5679511e-07 -2228.618 0 134700 -2228.618 -2228.618 -3.1775861e-07 -6.0567176e-07 -1.5076497e-07 -1.9683909e-07 -2228.618 0 134703 -2228.618 -2228.618 9.5905591e-08 1.6891188e-07 -1.3206962e-08 1.3201186e-07 -2228.618 0 Loop time of 3.05547 on 1 procs for 902 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 = -2228.61695627 -2228.61802211 -2228.61802211 Force two-norm initial, final = 2.03646 7.88788e-10 Force max component initial, final = 1.83412 5.57034e-10 Final line search alpha, max atom move = 1 5.57034e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3087 | 2.3087 | 2.3087 | 0.0 | 75.56 Neigh | 0.29781 | 0.29781 | 0.29781 | 0.0 | 9.75 Comm | 0.10036 | 0.10036 | 0.10036 | 0.0 | 3.28 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.04 Other | | 0.3473 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 160 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134703 -2228.6953 -2228.6953 -128.33735 53.110524 -110.2431 -327.87948 -2228.6953 0 134800 -2228.6957 -2228.6957 1.36544 1.5524052 2.0997777 0.44413718 -2228.6957 0 134900 -2228.6957 -2228.6957 0.27805189 -1.3757875 1.759843 0.45010021 -2228.6957 0 135000 -2228.6957 -2228.6957 -0.99430087 -0.36484681 -1.44036 -1.1776958 -2228.6957 0 135100 -2228.6957 -2228.6957 0.085683021 0.058003455 -0.12250615 0.32155176 -2228.6957 0 135188 -2228.6957 -2228.6957 -0.025795812 -0.016710121 -0.050583681 -0.010093635 -2228.6957 0 Loop time of 1.78777 on 1 procs for 485 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 = -2228.69529424 -2228.69567401 -2228.69567401 Force two-norm initial, final = 1.17412 0.000218023 Force max component initial, final = 1.08126 0.000166808 Final line search alpha, max atom move = 1 0.000166808 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2757 | 1.2757 | 1.2757 | 0.0 | 71.36 Neigh | 0.27899 | 0.27899 | 0.27899 | 0.0 | 15.61 Comm | 0.040603 | 0.040603 | 0.040603 | 0.0 | 2.27 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.03 Other | | 0.1918 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 134 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135188 -2228.965 -2228.965 -428.41417 258.7015 -383.53274 -1160.4113 -2228.965 0 135200 -2228.9688 -2228.9688 -365.42911 -576.92209 -564.17174 44.806507 -2228.9688 0 135300 -2228.9698 -2228.9698 1.4012688 16.78522 -9.9747346 -2.6066794 -2228.9698 0 135400 -2228.9699 -2228.9699 0.91620533 1.0689209 -3.2210248 4.9007198 -2228.9699 0 135500 -2228.9699 -2228.9699 0.2404124 0.95981841 1.9019623 -2.1405435 -2228.9699 0 135600 -2228.9699 -2228.9699 -0.019289399 -0.20108596 0.23529282 -0.092075052 -2228.9699 0 135700 -2228.9699 -2228.9699 -0.01164797 0.14397024 -0.22387056 0.044956407 -2228.9699 0 135800 -2228.9699 -2228.9699 0.081606682 -0.041353706 0.010650743 0.27552301 -2228.9699 0 135900 -2228.9699 -2228.9699 -1.0443544 -1.0617681 -0.94992303 -1.1213721 -2228.9699 0 135988 -2228.9699 -2228.9699 0.00067492531 -0.0029007581 3.9745131e-05 0.0048857889 -2228.9699 0 Loop time of 2.93286 on 1 procs for 800 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 = -2228.96497065 -2228.9698562 -2228.9698562 Force two-norm initial, final = 4.19111 4.77676e-05 Force max component initial, final = 3.82664 1.61118e-05 Final line search alpha, max atom move = 1 1.61118e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0122 | 2.0122 | 2.0122 | 0.0 | 68.61 Neigh | 0.55007 | 0.55007 | 0.55007 | 0.0 | 18.76 Comm | 0.10756 | 0.10756 | 0.10756 | 0.0 | 3.67 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.03 Other | | 0.2619 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 Neighbor list builds = 244 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135988 -2229.418 -2229.418 -678.39304 492.57299 -642.91291 -1884.8392 -2229.418 0 136000 -2229.4287 -2229.4287 -567.66332 -956.45296 -964.74965 218.21266 -2229.4287 0 136100 -2229.4313 -2229.4313 -8.1883606 -13.744122 -82.028838 71.207878 -2229.4313 0 136200 -2229.4315 -2229.4315 -3.7244184 1.5075323 -3.6449979 -9.0357896 -2229.4315 0 136300 -2229.4315 -2229.4315 1.3841857 1.6397971 1.5842521 0.92850802 -2229.4315 0 136400 -2229.4315 -2229.4315 0.016268065 0.86103433 -1.0443025 0.23207241 -2229.4315 0 136500 -2229.4315 -2229.4315 -0.007660123 -0.36811078 0.0088619626 0.33626844 -2229.4315 0 136600 -2229.4315 -2229.4315 -0.19808117 -0.13116033 -0.23892327 -0.22415993 -2229.4315 0 136612 -2229.4315 -2229.4315 -0.014038202 -0.048940321 -0.048618086 0.055443801 -2229.4315 0 Loop time of 2.61529 on 1 procs for 624 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 = -2229.41797194 -2229.4315359 -2229.4315359 Force two-norm initial, final = 6.88529 0.000447074 Force max component initial, final = 6.215 0.000182823 Final line search alpha, max atom move = 1 0.000182823 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4998 | 1.4998 | 1.4998 | 0.0 | 57.35 Neigh | 0.72666 | 0.72666 | 0.72666 | 0.0 | 27.79 Comm | 0.13686 | 0.13686 | 0.13686 | 0.0 | 5.23 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.03 Other | | 0.2511 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 319 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136612 -2230.036 -2230.036 -949.80939 627.35466 -914.52279 -2562.26 -2230.036 0 136700 -2230.0607 -2230.0607 -26.621819 -23.971365 -44.274024 -11.620068 -2230.0607 0 136800 -2230.0612 -2230.0612 17.552275 9.5476256 26.977264 16.131936 -2230.0612 0 136900 -2230.0612 -2230.0612 0.21530419 0.19635604 -0.14040227 0.58995879 -2230.0612 0 137000 -2230.0612 -2230.0612 0.13857572 -0.52661693 1.209561 -0.26721694 -2230.0612 0 137100 -2230.0612 -2230.0612 -0.022052389 0.10108528 0.32487781 -0.49212027 -2230.0612 0 137200 -2230.0612 -2230.0612 0.030224268 0.26743349 -0.25036804 0.073607362 -2230.0612 0 137216 -2230.0612 -2230.0612 -0.024042309 -0.016384113 0.05082085 -0.10656366 -2230.0612 0 Loop time of 2.43138 on 1 procs for 604 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 = -2230.03597905 -2230.06118941 -2230.06118941 Force two-norm initial, final = 9.36703 0.000507346 Force max component initial, final = 8.44749 0.00035134 Final line search alpha, max atom move = 1 0.00035134 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5737 | 1.5737 | 1.5737 | 0.0 | 64.73 Neigh | 0.54545 | 0.54545 | 0.54545 | 0.0 | 22.43 Comm | 0.070503 | 0.070503 | 0.070503 | 0.0 | 2.90 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.03 Other | | 0.2408 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 258 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137216 -2230.7829 -2230.7829 -1107.6827 849.20209 -1160.0393 -3012.2109 -2230.7829 0 137300 -2230.8184 -2230.8184 7.4238189 8.6251166 15.846598 -2.200258 -2230.8184 0 137400 -2230.8189 -2230.8189 -53.035483 -118.98272 -18.115611 -22.008116 -2230.8189 0 137500 -2230.8189 -2230.8189 1.3936302 1.1059716 -1.017334 4.0922531 -2230.8189 0 137600 -2230.8189 -2230.8189 -0.93718299 -1.7389609 -0.5759524 -0.49663565 -2230.8189 0 137700 -2230.8189 -2230.8189 -0.059277634 -0.34976466 0.32486242 -0.15293066 -2230.8189 0 137800 -2230.8189 -2230.8189 -0.04605358 -0.16641902 0.086440543 -0.058182266 -2230.8189 0 137866 -2230.8189 -2230.8189 -0.029383113 -0.081004683 -0.0066202747 -0.00052438261 -2230.8189 0 Loop time of 2.53034 on 1 procs for 650 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 = -2230.78293342 -2230.81894488 -2230.81894488 Force two-norm initial, final = 11.1948 0.000355012 Force max component initial, final = 9.92895 0.00026692 Final line search alpha, max atom move = 1 0.00026692 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5014 | 1.5014 | 1.5014 | 0.0 | 59.34 Neigh | 0.70237 | 0.70237 | 0.70237 | 0.0 | 27.76 Comm | 0.12175 | 0.12175 | 0.12175 | 0.0 | 4.81 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.03 Other | | 0.2039 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48504 ave 48504 max 48504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48504 Ave neighs/atom = 418.138 Neighbor list builds = 317 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137866 -2231.5932 -2231.5932 -1205.3486 1040.722 -1399.1151 -3257.6526 -2231.5932 0 137900 -2231.6315 -2231.6315 74.800249 133.52781 -15.640409 106.51335 -2231.6315 0 138000 -2231.6351 -2231.6351 -1.223449 -32.908682 14.816097 14.422238 -2231.6351 0 138100 -2231.6353 -2231.6353 0.12586748 -3.118691 5.8424239 -2.3461305 -2231.6353 0 138200 -2231.6353 -2231.6353 2.8912549 -1.3599257 5.8516928 4.1819976 -2231.6353 0 138300 -2231.6353 -2231.6353 -1.2055671 -1.2136481 1.5226983 -3.9257517 -2231.6353 0 138400 -2231.6353 -2231.6353 0.47079602 -1.7829138 1.9740999 1.221202 -2231.6353 0 138500 -2231.6353 -2231.6353 0.20145746 0.69074146 -0.0036681701 -0.082700912 -2231.6353 0 138600 -2231.6353 -2231.6353 0.92315029 3.5028481 -1.0337098 0.30031255 -2231.6353 0 138700 -2231.6353 -2231.6353 -1.6960238 -3.976706 0.9085565 -2.0199218 -2231.6353 0 138800 -2231.6353 -2231.6353 -0.004097462 0.019700989 -0.023006764 -0.0089866115 -2231.6353 0 138900 -2231.6353 -2231.6353 -0.0045532097 0.0080505246 -0.016566877 -0.0051432767 -2231.6353 0 Loop time of 3.54882 on 1 procs for 1034 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 = -2231.59323965 -2231.63527565 -2231.63527565 Force two-norm initial, final = 12.3774 8.75864e-05 Force max component initial, final = 10.7355 5.45874e-05 Final line search alpha, max atom move = 1 5.45874e-05 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4348 | 2.4348 | 2.4348 | 0.0 | 68.61 Neigh | 0.75597 | 0.75597 | 0.75597 | 0.0 | 21.30 Comm | 0.091485 | 0.091485 | 0.091485 | 0.0 | 2.58 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.03 Other | | 0.2651 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48504 ave 48504 max 48504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48504 Ave neighs/atom = 418.138 Neighbor list builds = 400 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138900 -2232.3572 -2232.3572 -1086.2483 1294.4676 -1592.0091 -2961.2034 -2232.3572 0 139000 -2232.3928 -2232.3928 -153.86416 -365.41917 -105.37603 9.202707 -2232.3928 0 139100 -2232.3934 -2232.3934 11.763367 12.32999 18.4527 4.5074113 -2232.3934 0 139200 -2232.3934 -2232.3934 3.6273198 3.9272809 5.0067038 1.9479746 -2232.3934 0 139300 -2232.3934 -2232.3934 0.82745632 -0.051804321 0.11374459 2.4204287 -2232.3934 0 139400 -2232.3934 -2232.3934 -0.88578662 -1.2439003 -2.0855263 0.67206675 -2232.3934 0 139500 -2232.3934 -2232.3934 0.37171212 -0.26582843 0.51255301 0.86841176 -2232.3934 0 139600 -2232.3934 -2232.3934 -0.13210491 0.14141287 0.096174148 -0.63390175 -2232.3934 0 139700 -2232.3934 -2232.3934 0.5457011 0.57915847 0.35797604 0.6999688 -2232.3934 0 139800 -2232.3934 -2232.3934 0.40084574 0.28972264 0.35154816 0.56126641 -2232.3934 0 139900 -2232.3934 -2232.3934 -0.73767035 -0.67959888 -0.75483185 -0.77858032 -2232.3934 0 140000 -2232.3934 -2232.3934 -1.1834446 -1.0334036 -0.74754903 -1.7693813 -2232.3934 0 140100 -2232.3934 -2232.3934 0.0084022663 0.002192555 0.013014568 0.0099996756 -2232.3934 0 140133 -2232.3934 -2232.3934 -0.0053923101 0.0027452689 -0.011534738 -0.007387461 -2232.3934 0 Loop time of 3.95744 on 1 procs for 1233 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 = -2232.35717824 -2232.39341192 -2232.39341192 Force two-norm initial, final = 12.0475 4.94429e-05 Force max component initial, final = 9.75613 3.80004e-05 Final line search alpha, max atom move = 1 3.80004e-05 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7403 | 2.7403 | 2.7403 | 0.0 | 69.24 Neigh | 0.76829 | 0.76829 | 0.76829 | 0.0 | 19.41 Comm | 0.16552 | 0.16552 | 0.16552 | 0.0 | 4.18 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.04 Other | | 0.2816 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 387 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140133 -2232.9028 -2232.9028 -762.52496 1507.8299 -1712.4125 -2082.9923 -2232.9028 0 140200 -2232.9207 -2232.9207 -12.594539 -18.020213 -17.82981 -1.9335928 -2232.9207 0 140300 -2232.9215 -2232.9215 -9.0283391 -4.5894497 -15.419968 -7.0755991 -2232.9215 0 140400 -2232.9215 -2232.9215 1.2535324 0.20581627 0.84068023 2.7141007 -2232.9215 0 140500 -2232.9215 -2232.9215 -0.20249534 -1.1553919 -0.42621742 0.97412329 -2232.9215 0 140600 -2232.9215 -2232.9215 -0.22747531 -0.48877547 -0.30015908 0.10650863 -2232.9215 0 140700 -2232.9215 -2232.9215 0.017834432 -0.021431324 0.039778184 0.035156436 -2232.9215 0 140800 -2232.9215 -2232.9215 0.10478694 0.16512699 -0.076167338 0.22540117 -2232.9215 0 140809 -2232.9215 -2232.9215 -0.061123672 -0.093016072 -0.050945296 -0.03940965 -2232.9215 0 Loop time of 2.353 on 1 procs for 676 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 = -2232.90283429 -2232.92151588 -2232.92151588 Force two-norm initial, final = 10.281 0.000492363 Force max component initial, final = 6.86124 0.000306267 Final line search alpha, max atom move = 1 0.000306267 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4572 | 1.4572 | 1.4572 | 0.0 | 61.93 Neigh | 0.62093 | 0.62093 | 0.62093 | 0.0 | 26.39 Comm | 0.080298 | 0.080298 | 0.080298 | 0.0 | 3.41 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.04 Other | | 0.1935 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48560 ave 48560 max 48560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48560 Ave neighs/atom = 418.621 Neighbor list builds = 322 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140809 -2233.0181 -2233.0181 -136.21799 1707.3828 -1702.6361 -413.40061 -2233.0181 0 140900 -2233.0201 -2233.0201 -20.92546 24.810428 -19.490111 -68.096697 -2233.0201 0 141000 -2233.0201 -2233.0201 0.29106441 -0.043068273 -0.34608429 1.2623458 -2233.0201 0 141100 -2233.0201 -2233.0201 -0.060078383 -0.031943756 -0.00038732568 -0.14790407 -2233.0201 0 141200 -2233.0201 -2233.0201 0.27143293 -1.3098202 2.6752264 -0.55110744 -2233.0201 0 141300 -2233.0201 -2233.0201 0.021379687 0.010899517 0.043509062 0.0097304816 -2233.0201 0 141400 -2233.0201 -2233.0201 -0.074741369 -0.1654864 0.078019243 -0.13675695 -2233.0201 0 141500 -2233.0201 -2233.0201 -0.019544718 -0.022407612 -0.016721813 -0.01950473 -2233.0201 0 141600 -2233.0201 -2233.0201 -0.00031785991 0.034013115 -0.013685688 -0.021281007 -2233.0201 0 141613 -2233.0201 -2233.0201 -0.2369993 -0.21788424 -0.25947819 -0.23363547 -2233.0201 0 Loop time of 2.79847 on 1 procs for 804 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 = -2233.01806263 -2233.02013281 -2233.02013281 Force two-norm initial, final = 8.06249 0.00135753 Force max component initial, final = 5.62318 0.000854761 Final line search alpha, max atom move = 1 0.000854761 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0382 | 2.0382 | 2.0382 | 0.0 | 72.83 Neigh | 0.38274 | 0.38274 | 0.38274 | 0.0 | 13.68 Comm | 0.12157 | 0.12157 | 0.12157 | 0.0 | 4.34 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.03 Other | | 0.2548 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 174 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141613 -2232.5208 -2232.5208 752.90154 1796.6787 -1534.6817 1996.7076 -2232.5208 0 141700 -2232.5367 -2232.5367 -2.6804297 -6.641315 14.107574 -15.507548 -2232.5367 0 141800 -2232.5369 -2232.5369 -2.2600868 -2.9811279 2.8649077 -6.6640402 -2232.5369 0 141900 -2232.5369 -2232.5369 -0.63510145 -4.2318739 1.9943053 0.33226428 -2232.5369 0 142000 -2232.5369 -2232.5369 3.2232024 2.5851364 2.2771281 4.8073426 -2232.5369 0 142100 -2232.5369 -2232.5369 0.1579086 0.054351871 0.83704736 -0.41767344 -2232.5369 0 142200 -2232.5369 -2232.5369 -0.38865338 -0.4120452 -0.88197744 0.1280625 -2232.5369 0 142219 -2232.5369 -2232.5369 -0.27473287 -0.34865449 -0.072421746 -0.40312238 -2232.5369 0 Loop time of 2.58541 on 1 procs for 606 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 = -2232.5208425 -2232.53687792 -2232.53687792 Force two-norm initial, final = 10.2853 0.00192724 Force max component initial, final = 6.57589 0.00132758 Final line search alpha, max atom move = 1 0.00132758 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6311 | 1.6311 | 1.6311 | 0.0 | 63.09 Neigh | 0.68069 | 0.68069 | 0.68069 | 0.0 | 26.33 Comm | 0.085249 | 0.085249 | 0.085249 | 0.0 | 3.30 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.03 Other | | 0.1875 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 340 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142219 -2231.3766 -2231.3766 1724.72 1685.0356 -1240.5792 4729.7035 -2231.3766 0 142300 -2231.4548 -2231.4548 102.14419 -29.612822 -67.545127 403.59052 -2231.4548 0 142400 -2231.4564 -2231.4564 0.033265947 63.566377 -28.869433 -34.597146 -2231.4564 0 142500 -2231.4565 -2231.4565 -2.9947947 -3.7095226 -0.9555289 -4.3193327 -2231.4565 0 142600 -2231.4565 -2231.4565 -0.52071492 -0.27100344 -1.0095106 -0.28163068 -2231.4565 0 142700 -2231.4565 -2231.4565 -2.7870622 0.67718414 -6.8982861 -2.1400845 -2231.4565 0 142800 -2231.4565 -2231.4565 -0.052345624 0.061705647 -0.24028612 0.021543604 -2231.4565 0 142887 -2231.4565 -2231.4565 0.10460419 -0.025149055 0.071331181 0.26763044 -2231.4565 0 Loop time of 2.48782 on 1 procs for 668 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 = -2231.37661683 -2231.45650643 -2231.45650643 Force two-norm initial, final = 17.3568 0.000984592 Force max component initial, final = 15.5788 0.000881443 Final line search alpha, max atom move = 1 0.000881443 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3301 | 1.3301 | 1.3301 | 0.0 | 53.47 Neigh | 0.76835 | 0.76835 | 0.76835 | 0.0 | 30.88 Comm | 0.14485 | 0.14485 | 0.14485 | 0.0 | 5.82 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.03 Other | | 0.2435 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 420 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142887 -2229.75 -2229.75 2548.0038 1401.694 -880.96191 7123.2793 -2229.75 0 142900 -2229.8857 -2229.8857 -83.242092 204.53384 -5.187516 -449.0726 -2229.8857 0 143000 -2229.9172 -2229.9172 -137.80777 -23.630988 -204.18639 -185.60595 -2229.9172 0 143100 -2229.9185 -2229.9185 24.749836 -5.413807 45.274758 34.388556 -2229.9185 0 143200 -2229.9187 -2229.9187 0.97751515 1.9977503 -0.16494151 1.0997366 -2229.9187 0 143300 -2229.9187 -2229.9187 0.22175573 0.61630856 -0.24090114 0.28985977 -2229.9187 0 143400 -2229.9187 -2229.9187 -0.1537584 -0.1444916 0.052449432 -0.36923304 -2229.9187 0 143500 -2229.9187 -2229.9187 0.038017777 0.043198905 -0.041122164 0.11197659 -2229.9187 0 143600 -2229.9187 -2229.9187 0.49126173 0.60570802 0.11304912 0.75502804 -2229.9187 0 143700 -2229.9187 -2229.9187 0.065432662 0.075634355 0.034345909 0.086317722 -2229.9187 0 143800 -2229.9187 -2229.9187 -0.027660032 0.0080337918 -0.020908941 -0.070104945 -2229.9187 0 143878 -2229.9187 -2229.9187 -0.0016219773 -0.011522421 -0.010963963 0.017620452 -2229.9187 0 Loop time of 3.35943 on 1 procs for 991 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 = -2229.74997275 -2229.91872078 -2229.91872078 Force two-norm initial, final = 24.6006 0.000103853 Force max component initial, final = 23.4701 5.80499e-05 Final line search alpha, max atom move = 1 5.80499e-05 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2599 | 2.2599 | 2.2599 | 0.0 | 67.27 Neigh | 0.69582 | 0.69582 | 0.69582 | 0.0 | 20.71 Comm | 0.10374 | 0.10374 | 0.10374 | 0.0 | 3.09 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.04 Other | | 0.2986 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 376 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143878 -2227.8988 -2227.8988 3051.9417 987.36243 -559.90183 8728.3645 -2227.8988 0 143900 -2228.1144 -2228.1144 662.87141 1123.5325 27.465828 837.61586 -2228.1144 0 144000 -2228.1364 -2228.1364 -24.697219 -59.213177 -4.4272121 -10.451269 -2228.1364 0 144100 -2228.1365 -2228.1365 -2.4753388 8.3807716 -37.282731 21.475942 -2228.1365 0 144200 -2228.1365 -2228.1365 -1.40837 17.002515 -11.920656 -9.3069696 -2228.1365 0 144300 -2228.1365 -2228.1365 -0.5722824 0.48996787 4.6624862 -6.8693012 -2228.1365 0 144400 -2228.1365 -2228.1365 0.90013465 1.7857785 0.097614637 0.81701077 -2228.1365 0 144500 -2228.1365 -2228.1365 -0.061310274 -0.23934967 -0.27591095 0.3313298 -2228.1365 0 144586 -2228.1365 -2228.1365 -0.046588889 -0.073258281 -0.020990435 -0.045517949 -2228.1365 0 Loop time of 2.90635 on 1 procs for 708 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.89876788 -2228.13652839 -2228.13652839 Force two-norm initial, final = 29.6193 0.000336519 Force max component initial, final = 28.7719 0.000241645 Final line search alpha, max atom move = 1 0.000241645 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7013 | 1.7013 | 1.7013 | 0.0 | 58.54 Neigh | 0.82175 | 0.82175 | 0.82175 | 0.0 | 28.27 Comm | 0.17068 | 0.17068 | 0.17068 | 0.0 | 5.87 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.03 Other | | 0.2115 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 397 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144586 -2226.04 -2226.04 3177.0498 558.51233 -322.2329 9294.8701 -2226.04 0 144600 -2226.2527 -2226.2527 -147.98755 -103.5754 -1095.5035 755.1162 -2226.2527 0 144700 -2226.3 -2226.3 -46.685689 -4.9701317 -37.66476 -97.422175 -2226.3 0 144800 -2226.3021 -2226.3021 4.4387558 24.219074 0.14630603 -11.049112 -2226.3021 0 144900 -2226.3022 -2226.3022 -17.771598 -40.766328 22.654798 -35.203263 -2226.3022 0 145000 -2226.3022 -2226.3022 1.017215 -2.0129532 2.4236408 2.6409573 -2226.3022 0 145100 -2226.3022 -2226.3022 -0.93731676 0.9008951 -4.3543105 0.64146508 -2226.3022 0 145200 -2226.3022 -2226.3022 -0.17564992 -0.20634893 -0.35343603 0.03283521 -2226.3022 0 145293 -2226.3022 -2226.3022 0.027468317 0.014576329 -0.016552627 0.084381248 -2226.3022 0 Loop time of 2.50906 on 1 procs for 707 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 = -2226.04004967 -2226.30218835 -2226.30218835 Force two-norm initial, final = 31.3645 0.00031005 Force max component initial, final = 30.6567 0.000278286 Final line search alpha, max atom move = 1 0.000278286 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5067 | 1.5067 | 1.5067 | 0.0 | 60.05 Neigh | 0.68426 | 0.68426 | 0.68426 | 0.0 | 27.27 Comm | 0.098514 | 0.098514 | 0.098514 | 0.0 | 3.93 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.03 Other | | 0.2186 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 416 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145293 -2224.2991 -2224.2991 3057.5788 153.68243 -156.56516 9175.619 -2224.2991 0 145300 -2224.4704 -2224.4704 334.30147 74.334355 -12.897614 941.46767 -2224.4704 0 145400 -2224.5477 -2224.5477 -106.80108 -221.21221 -11.101028 -88.089998 -2224.5477 0 145500 -2224.5487 -2224.5487 31.810997 -29.939415 78.081385 47.29102 -2224.5487 0 145600 -2224.5488 -2224.5488 -13.067063 -22.932037 -31.06325 14.794099 -2224.5488 0 145700 -2224.5488 -2224.5488 -4.3194585 -13.632684 6.5176649 -5.8433564 -2224.5488 0 145800 -2224.5488 -2224.5488 -3.9301383 -3.833627 -4.8355611 -3.1212269 -2224.5488 0 145900 -2224.5488 -2224.5488 3.4144634 4.7439051 1.4469167 4.0525683 -2224.5488 0 146000 -2224.5488 -2224.5488 -0.071524524 0.21101377 -0.021384195 -0.40420314 -2224.5488 0 146100 -2224.5488 -2224.5488 0.024547558 -0.80056921 0.16924439 0.70496749 -2224.5488 0 146200 -2224.5488 -2224.5488 -0.05546524 0.15072382 -0.046262411 -0.27085713 -2224.5488 0 146300 -2224.5488 -2224.5488 0.30044103 -0.033598671 0.34110109 0.59382066 -2224.5488 0 146400 -2224.5488 -2224.5488 -0.052953175 -0.15142739 0.015804979 -0.023237115 -2224.5488 0 146477 -2224.5488 -2224.5488 0.01299016 -0.18490465 0.1423204 0.081554732 -2224.5488 0 Loop time of 4.19718 on 1 procs for 1184 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 = -2224.29907175 -2224.54879387 -2224.54879387 Force two-norm initial, final = 30.8966 0.000861685 Force max component initial, final = 30.2819 0.000610684 Final line search alpha, max atom move = 1 0.000610684 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7638 | 2.7638 | 2.7638 | 0.0 | 65.85 Neigh | 0.98552 | 0.98552 | 0.98552 | 0.0 | 23.48 Comm | 0.1258 | 0.1258 | 0.1258 | 0.0 | 3.00 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.03 Other | | 0.3205 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 486 Dangerous builds = 331 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146477 -2222.7343 -2222.7343 2833.7232 -33.419345 -57.982503 8592.5714 -2222.7343 0 146500 -2222.9221 -2222.9221 49.9659 148.17862 152.33735 -150.61827 -2222.9221 0 146600 -2222.9499 -2222.9499 13.266232 3.6654518 27.872409 8.260835 -2222.9499 0 146700 -2222.9505 -2222.9505 2.6691728 5.912713 0.98655755 1.1082478 -2222.9505 0 146800 -2222.9505 -2222.9505 0.218599 0.28976879 0.68380641 -0.31777821 -2222.9505 0 146900 -2222.9505 -2222.9505 0.42479607 0.39344209 0.71857889 0.16236723 -2222.9505 0 147000 -2222.9505 -2222.9505 -0.11867731 -0.0034377739 -0.30735676 -0.045237383 -2222.9505 0 147100 -2222.9505 -2222.9505 0.048051888 0.0088814677 -0.14609245 0.28136665 -2222.9505 0 147200 -2222.9505 -2222.9505 0.17600365 -0.043540433 0.52349686 0.048054534 -2222.9505 0 147300 -2222.9505 -2222.9505 0.045894813 -0.030459661 0.17581437 -0.0076702727 -2222.9505 0 147318 -2222.9505 -2222.9505 0.051662332 0.040356776 0.13725943 -0.02262921 -2222.9505 0 Loop time of 3.04998 on 1 procs for 841 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 = -2222.73429217 -2222.95054168 -2222.95054168 Force two-norm initial, final = 28.9248 0.000538343 Force max component initial, final = 28.3752 0.000453513 Final line search alpha, max atom move = 1 0.000453513 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0127 | 2.0127 | 2.0127 | 0.0 | 65.99 Neigh | 0.6997 | 0.6997 | 0.6997 | 0.0 | 22.94 Comm | 0.12724 | 0.12724 | 0.12724 | 0.0 | 4.17 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.03 Other | | 0.2092 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 360 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147318 -2221.3648 -2221.3648 2522.2752 -191.82423 -3.6273422 7762.2772 -2221.3648 0 147400 -2221.539 -2221.539 -41.690344 151.52179 -204.87181 -71.721013 -2221.539 0 147500 -2221.5403 -2221.5403 -11.306946 -15.07006 -1.6069167 -17.243861 -2221.5403 0 147600 -2221.5403 -2221.5403 -0.93936874 -0.38805463 -0.87819099 -1.5518606 -2221.5403 0 147700 -2221.5403 -2221.5403 -0.23212972 -8.0897418 -0.22762634 7.620979 -2221.5403 0 147800 -2221.5403 -2221.5403 -0.073521479 -0.086201236 -0.1075385 -0.026824697 -2221.5403 0 147900 -2221.5403 -2221.5403 0.6026343 0.541858 -0.65927534 1.9253202 -2221.5403 0 148000 -2221.5403 -2221.5403 -0.1973634 -0.29032467 0.087895988 -0.3896615 -2221.5403 0 148100 -2221.5403 -2221.5403 0.03290663 0.031508443 0.015135364 0.052076084 -2221.5403 0 148200 -2221.5403 -2221.5403 -0.075611168 0.0055691006 -0.04348204 -0.18892057 -2221.5403 0 148300 -2221.5403 -2221.5403 0.0022446822 0.0038258732 -0.004092787 0.0070009604 -2221.5403 0 148400 -2221.5403 -2221.5403 0.0018408191 0.0017434493 0.0016588112 0.0021201967 -2221.5403 0 148500 -2221.5403 -2221.5403 2.2331394e-05 6.0210657e-05 -6.4255311e-05 7.1038836e-05 -2221.5403 0 148600 -2221.5403 -2221.5403 -3.1062483e-08 -8.2285951e-09 -1.4711755e-07 6.2158701e-08 -2221.5403 0 148676 -2221.5403 -2221.5403 1.6987081e-07 -1.2955951e-07 3.4053316e-07 2.9863878e-07 -2221.5403 0 Loop time of 3.76585 on 1 procs for 1358 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 = -2221.36477969 -2221.54034365 -2221.54034365 Force two-norm initial, final = 26.1335 1.59519e-09 Force max component initial, final = 25.6486 1.12577e-09 Final line search alpha, max atom move = 1 1.12577e-09 Iterations, force evaluations = 1358 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6777 | 2.6777 | 2.6777 | 0.0 | 71.10 Neigh | 0.6311 | 0.6311 | 0.6311 | 0.0 | 16.76 Comm | 0.11089 | 0.11089 | 0.11089 | 0.0 | 2.94 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.04 Other | | 0.3444 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 488 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148676 -2220.1954 -2220.1954 2161.6007 -286.13706 8.7755273 6762.1636 -2220.1954 0 148700 -2220.3149 -2220.3149 -50.584361 17.981988 -50.051627 -119.68344 -2220.3149 0 148800 -2220.3283 -2220.3283 -8.0667127 -13.282751 5.191155 -16.108542 -2220.3283 0 148900 -2220.3293 -2220.3293 -15.348481 0.16281514 -29.585601 -16.622658 -2220.3293 0 149000 -2220.3293 -2220.3293 1.6702833 -4.4835196 0.42507232 9.0692972 -2220.3293 0 149100 -2220.3293 -2220.3293 1.4718437 3.982814 1.8200928 -1.3873758 -2220.3293 0 149200 -2220.3293 -2220.3293 -0.72628457 -0.63180574 -0.2855162 -1.2615318 -2220.3293 0 149300 -2220.3293 -2220.3293 0.03416832 -0.037969334 -0.062961414 0.20343571 -2220.3293 0 149342 -2220.3293 -2220.3293 -0.02513757 -0.20064518 0.081137744 0.044094727 -2220.3293 0 Loop time of 2.28915 on 1 procs for 666 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.19543954 -2220.32928151 -2220.32928151 Force two-norm initial, final = 22.7816 0.000809222 Force max component initial, final = 22.3564 0.000663722 Final line search alpha, max atom move = 1 0.000663722 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2642 | 1.2642 | 1.2642 | 0.0 | 55.23 Neigh | 0.76652 | 0.76652 | 0.76652 | 0.0 | 33.48 Comm | 0.099381 | 0.099381 | 0.099381 | 0.0 | 4.34 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.03 Other | | 0.1581 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 392 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149342 -2219.2152 -2219.2152 1803.6862 -337.40825 31.673277 5716.7934 -2219.2152 0 149400 -2219.3084 -2219.3084 -112.69193 -183.36305 14.415485 -169.12824 -2219.3084 0 149500 -2219.312 -2219.312 38.9132 97.125339 -29.271115 48.885376 -2219.312 0 149600 -2219.3121 -2219.3121 -1.9119366 -0.95590891 7.6534984 -12.433399 -2219.3121 0 149700 -2219.3122 -2219.3122 0.77559964 0.28599259 1.3367043 0.70410203 -2219.3122 0 149800 -2219.3122 -2219.3122 -2.6294212 0.92938403 -3.8689473 -4.9487005 -2219.3122 0 149900 -2219.3122 -2219.3122 -0.067432081 -0.14845094 0.36192375 -0.41576905 -2219.3122 0 150000 -2219.3122 -2219.3122 -0.063557629 0.03485448 -0.16205647 -0.0634709 -2219.3122 0 150042 -2219.3122 -2219.3122 -0.043016491 0.11855008 -0.054174711 -0.19342484 -2219.3122 0 Loop time of 2.65917 on 1 procs for 700 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 = -2219.2152484 -2219.31215359 -2219.31215359 Force two-norm initial, final = 19.279 0.000785311 Force max component initial, final = 18.9097 0.000639798 Final line search alpha, max atom move = 1 0.000639798 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6312 | 1.6312 | 1.6312 | 0.0 | 61.34 Neigh | 0.7399 | 0.7399 | 0.7399 | 0.0 | 27.82 Comm | 0.11889 | 0.11889 | 0.11889 | 0.0 | 4.47 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.013009 | 0.013009 | 0.013009 | 0.0 | 0.49 Other | | 0.156 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 382 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150042 -2218.4148 -2218.4148 1458.4588 -349.84845 32.325149 4692.8996 -2218.4148 0 150100 -2218.4775 -2218.4775 -52.981985 -139.94715 78.239317 -97.238117 -2218.4775 0 150200 -2218.4805 -2218.4805 30.392202 49.655553 34.932778 6.5882753 -2218.4805 0 150300 -2218.4809 -2218.4809 9.0982921 -4.2120006 19.155426 12.351451 -2218.4809 0 150400 -2218.4809 -2218.4809 -13.029056 -6.5240551 -20.726276 -11.836837 -2218.4809 0 150500 -2218.4809 -2218.4809 -0.94865558 -1.1334607 -1.6038785 -0.10862755 -2218.4809 0 150600 -2218.4809 -2218.4809 -0.18222009 0.29120904 -1.2881927 0.45032342 -2218.4809 0 150700 -2218.4809 -2218.4809 1.0000757 1.1509172 1.6000184 0.24929131 -2218.4809 0 150800 -2218.4809 -2218.4809 -0.18772283 -0.25184566 -0.17152683 -0.139796 -2218.4809 0 150900 -2218.4809 -2218.4809 0.045750167 0.074175041 0.040140195 0.022935264 -2218.4809 0 151000 -2218.4809 -2218.4809 0.016265593 -0.014581731 -0.016079813 0.079458322 -2218.4809 0 151100 -2218.4809 -2218.4809 0.038527102 -0.054046847 -0.080962704 0.25059086 -2218.4809 0 151200 -2218.4809 -2218.4809 0.0078409355 0.05125394 -0.018025376 -0.0097057583 -2218.4809 0 151300 -2218.4809 -2218.4809 0.0017680894 0.001117452 0.0027275851 0.0014592312 -2218.4809 0 151301 -2218.4809 -2218.4809 -0.00054381179 -0.0011134513 -0.0004337253 -8.4258816e-05 -2218.4809 0 Loop time of 4.1728 on 1 procs for 1259 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 = -2218.41477035 -2218.48089712 -2218.48089712 Force two-norm initial, final = 15.8437 6.60353e-06 Force max component initial, final = 15.5295 3.68604e-06 Final line search alpha, max atom move = 1 3.68604e-06 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.768 | 2.768 | 2.768 | 0.0 | 66.33 Neigh | 0.8858 | 0.8858 | 0.8858 | 0.0 | 21.23 Comm | 0.14242 | 0.14242 | 0.14242 | 0.0 | 3.41 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.03 Other | | 0.3749 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 386 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151301 -2217.7844 -2217.7844 1135.484 -307.21937 15.846957 3697.8246 -2217.7844 0 151400 -2217.8251 -2217.8251 45.770246 -78.481236 100.32803 115.46394 -2217.8251 0 151500 -2217.8261 -2217.8261 -9.5857086 23.728078 -48.669987 -3.815217 -2217.8261 0 151600 -2217.8261 -2217.8261 -1.1680998 -0.62406847 -1.8909101 -0.98932075 -2217.8261 0 151700 -2217.8261 -2217.8261 -0.87112648 0.0590454 -3.1759839 0.50355908 -2217.8261 0 151800 -2217.8261 -2217.8261 -0.16453059 -0.24194196 0.13302966 -0.38467946 -2217.8261 0 151900 -2217.8261 -2217.8261 0.018676781 0.02639933 0.029636243 -5.2300146e-06 -2217.8261 0 151969 -2217.8261 -2217.8261 0.0060615163 -0.0035859048 0.023417207 -0.0016467536 -2217.8261 0 Loop time of 1.98585 on 1 procs for 668 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 = -2217.78444772 -2217.8261328 -2217.8261328 Force two-norm initial, final = 12.4936 7.89682e-05 Force max component initial, final = 12.2411 7.7539e-05 Final line search alpha, max atom move = 1 7.7539e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.224 | 1.224 | 1.224 | 0.0 | 61.63 Neigh | 0.53196 | 0.53196 | 0.53196 | 0.0 | 26.79 Comm | 0.068152 | 0.068152 | 0.068152 | 0.0 | 3.43 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.04 Other | | 0.1609 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 332 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151969 -2217.3157 -2217.3157 835.01212 -251.40788 22.563001 2733.8812 -2217.3157 0 152000 -2217.3371 -2217.3371 -6.0175854 -1.2565055 -32.564587 15.768336 -2217.3371 0 152100 -2217.3388 -2217.3388 15.536695 42.94464 -58.824833 62.490277 -2217.3388 0 152200 -2217.3389 -2217.3389 1.5236388 7.4552734 -6.4769153 3.5925583 -2217.3389 0 152300 -2217.3389 -2217.3389 1.8750333 2.8196078 -0.081937301 2.8874293 -2217.3389 0 152400 -2217.3389 -2217.3389 3.0913523 1.9933333 1.8401864 5.4405372 -2217.3389 0 152500 -2217.3389 -2217.3389 0.037645844 -0.046637206 0.043727104 0.11584763 -2217.3389 0 152600 -2217.3389 -2217.3389 -0.017291086 0.019688256 0.044296135 -0.11585765 -2217.3389 0 152700 -2217.3389 -2217.3389 0.015788362 0.040087931 0.057307368 -0.050030214 -2217.3389 0 152800 -2217.3389 -2217.3389 -2.9065863e-06 -1.7966401e-05 -3.1006482e-06 1.234729e-05 -2217.3389 0 152866 -2217.3389 -2217.3389 -9.0897088e-07 -2.6178056e-07 -2.6764265e-06 2.1129441e-07 -2217.3389 0 Loop time of 2.9353 on 1 procs for 897 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.31565407 -2217.33894503 -2217.33894503 Force two-norm initial, final = 9.24595 8.99903e-09 Force max component initial, final = 9.05269 8.86416e-09 Final line search alpha, max atom move = 1 8.86416e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.167 | 2.167 | 2.167 | 0.0 | 73.82 Neigh | 0.48017 | 0.48017 | 0.48017 | 0.0 | 16.36 Comm | 0.12903 | 0.12903 | 0.12903 | 0.0 | 4.40 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.03 Other | | 0.1579 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 299 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152866 -2217.0016 -2217.0016 555.37937 -173.07386 5.7291834 1833.4828 -2217.0016 0 152900 -2217.0112 -2217.0112 -14.109856 10.668112 -28.634527 -24.363153 -2217.0112 0 153000 -2217.0122 -2217.0122 -24.45329 -26.474894 -35.126844 -11.758131 -2217.0122 0 153100 -2217.0122 -2217.0122 -2.5068349 -0.26681427 -5.2876911 -1.9659994 -2217.0122 0 153200 -2217.0122 -2217.0122 0.33168216 -0.60059644 0.9584826 0.63716033 -2217.0122 0 153300 -2217.0122 -2217.0122 0.011882192 0.13119181 -0.0031694948 -0.092375735 -2217.0122 0 153400 -2217.0122 -2217.0122 -0.084778558 0.0059250164 -0.023796305 -0.23646439 -2217.0122 0 153500 -2217.0122 -2217.0122 -0.13450111 -0.16924442 -0.061172828 -0.17308609 -2217.0122 0 153513 -2217.0122 -2217.0122 0.07397933 0.051255672 0.18917622 -0.018493899 -2217.0122 0 Loop time of 1.93929 on 1 procs for 647 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 = -2217.00156471 -2217.01217506 -2217.01217506 Force two-norm initial, final = 6.2013 0.000726031 Force max component initial, final = 6.07252 0.000626639 Final line search alpha, max atom move = 1 0.000626639 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3687 | 1.3687 | 1.3687 | 0.0 | 70.58 Neigh | 0.24864 | 0.24864 | 0.24864 | 0.0 | 12.82 Comm | 0.072659 | 0.072659 | 0.072659 | 0.0 | 3.75 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.04 Other | | 0.2484 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 216 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153513 -2216.8386 -2216.8386 288.00855 -73.862094 3.8008951 934.08684 -2216.8386 0 153600 -2216.8414 -2216.8414 2.2172664 -17.498032 13.575631 10.574201 -2216.8414 0 153700 -2216.8414 -2216.8414 -10.503502 -3.151268 -12.518284 -15.840953 -2216.8414 0 153800 -2216.8414 -2216.8414 -0.96920159 -2.7514577 1.1102704 -1.2664175 -2216.8414 0 153900 -2216.8414 -2216.8414 0.082213018 0.22249997 -0.090113831 0.11425291 -2216.8414 0 154000 -2216.8414 -2216.8414 -0.17016334 0.12496908 0.20314002 -0.83859913 -2216.8414 0 154100 -2216.8414 -2216.8414 0.14922662 0.020122223 0.27097566 0.15658197 -2216.8414 0 154200 -2216.8414 -2216.8414 -0.10179198 -0.21438449 -0.3382344 0.24724293 -2216.8414 0 154300 -2216.8414 -2216.8414 -0.0053902089 0.015364859 -0.021254362 -0.010281125 -2216.8414 0 154400 -2216.8414 -2216.8414 -0.0026372839 -0.0080073457 0.0054294778 -0.0053339838 -2216.8414 0 154500 -2216.8414 -2216.8414 -0.0048484194 -0.010632648 -0.0040560525 0.00014344207 -2216.8414 0 154600 -2216.8414 -2216.8414 0.00011346492 -0.0032561064 0.0039321357 -0.00033563457 -2216.8414 0 154614 -2216.8414 -2216.8414 6.2707362e-06 7.7541908e-06 7.9090646e-06 3.1489533e-06 -2216.8414 0 Loop time of 2.53035 on 1 procs for 1101 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 = -2216.83857702 -2216.8414479 -2216.8414479 Force two-norm initial, final = 3.15751 3.23252e-07 Force max component initial, final = 3.09417 6.98904e-08 Final line search alpha, max atom move = 1 6.98904e-08 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8491 | 1.8491 | 1.8491 | 0.0 | 73.08 Neigh | 0.30989 | 0.30989 | 0.30989 | 0.0 | 12.25 Comm | 0.099739 | 0.099739 | 0.099739 | 0.0 | 3.94 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.05 Other | | 0.2702 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 258 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154614 -2216.8238 -2216.8238 47.029338 13.91463 10.166511 117.00687 -2216.8238 0 154700 -2216.8239 -2216.8239 2.9753 7.9540405 -0.50907136 1.4809309 -2216.8239 0 154800 -2216.8239 -2216.8239 0.14474027 0.33143635 0.060861366 0.041923101 -2216.8239 0 154900 -2216.8239 -2216.8239 0.0040901476 -0.0061595994 0.0072666075 0.011163435 -2216.8239 0 154972 -2216.8239 -2216.8239 0.00017725946 -0.0044130204 0.0050259542 -8.1155395e-05 -2216.8239 0 Loop time of 0.94339 on 1 procs for 358 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.8238204 -2216.82385884 -2216.82385884 Force two-norm initial, final = 0.396781 2.24794e-05 Force max component initial, final = 0.387617 1.665e-05 Final line search alpha, max atom move = 1 1.665e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70558 | 0.70558 | 0.70558 | 0.0 | 74.79 Neigh | 0.10698 | 0.10698 | 0.10698 | 0.0 | 11.34 Comm | 0.047063 | 0.047063 | 0.047063 | 0.0 | 4.99 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.04 Other | | 0.0833 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154972 -2216.9562 -2216.9562 -202.44242 74.85177 8.1994427 -690.37846 -2216.9562 0 155000 -2216.9577 -2216.9577 71.112875 110.99472 49.636957 52.706947 -2216.9577 0 155100 -2216.9579 -2216.9579 -2.2178248 22.288135 -23.307213 -5.6343968 -2216.9579 0 155200 -2216.9579 -2216.9579 -0.22862917 -0.24593106 -0.33081788 -0.10913856 -2216.9579 0 155245 -2216.9579 -2216.9579 0.010217863 -0.036587903 0.088200731 -0.020959239 -2216.9579 0 Loop time of 0.661338 on 1 procs for 273 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 = -2216.95617951 -2216.95787137 -2216.95787137 Force two-norm initial, final = 2.34214 0.000825055 Force max component initial, final = 2.28709 0.000292177 Final line search alpha, max atom move = 1 0.000292177 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41034 | 0.41034 | 0.41034 | 0.0 | 62.05 Neigh | 0.17429 | 0.17429 | 0.17429 | 0.0 | 26.35 Comm | 0.024019 | 0.024019 | 0.024019 | 0.0 | 3.63 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.04 Other | | 0.05234 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 186 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155245 -2217.2382 -2217.2382 -474.92136 133.75544 -15.731683 -1542.7878 -2217.2382 0 155300 -2217.2457 -2217.2457 28.266471 -9.9579325 -60.753269 155.51061 -2217.2457 0 155400 -2217.2462 -2217.2462 3.1770269 -1.1387001 5.4616706 5.2081101 -2217.2462 0 155500 -2217.2462 -2217.2462 2.5471479 0.68840271 3.1632935 3.7897475 -2217.2462 0 155600 -2217.2462 -2217.2462 -0.054719826 -0.076649048 -0.045007983 -0.042502446 -2217.2462 0 155700 -2217.2462 -2217.2462 0.011460524 0.0061257633 -0.018026634 0.046282443 -2217.2462 0 155736 -2217.2462 -2217.2462 0.066254208 -0.09233823 0.22000952 0.071091336 -2217.2462 0 Loop time of 1.0879 on 1 procs for 491 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 = -2217.23818189 -2217.24619862 -2217.24619862 Force two-norm initial, final = 5.21457 0.000832522 Force max component initial, final = 5.11066 0.00072872 Final line search alpha, max atom move = 1 0.00072872 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70501 | 0.70501 | 0.70501 | 0.0 | 64.80 Neigh | 0.2527 | 0.2527 | 0.2527 | 0.0 | 23.23 Comm | 0.039714 | 0.039714 | 0.039714 | 0.0 | 3.65 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.05 Other | | 0.08983 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 246 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155736 -2217.6743 -2217.6743 -740.00713 168.81997 -38.908284 -2349.9331 -2217.6743 0 155800 -2217.6923 -2217.6923 -291.6921 -3.0993043 -324.42588 -547.55111 -2217.6923 0 155900 -2217.6932 -2217.6932 5.3913581 10.248305 13.103266 -7.1774968 -2217.6932 0 156000 -2217.6932 -2217.6932 -4.0329866 -10.613022 -6.7860831 5.300145 -2217.6932 0 156100 -2217.6932 -2217.6932 -0.31471726 0.08918203 -0.90081088 -0.13252294 -2217.6932 0 156200 -2217.6932 -2217.6932 -0.13004218 0.94912974 -0.80200474 -0.53725156 -2217.6932 0 156300 -2217.6932 -2217.6932 -0.12354405 0.34636834 0.24610762 -0.9631081 -2217.6932 0 156400 -2217.6932 -2217.6932 -3.2338602 -3.7299009 -6.3785133 0.40683372 -2217.6932 0 156500 -2217.6932 -2217.6932 0.024358571 0.074303483 -0.38733598 0.38610821 -2217.6932 0 156597 -2217.6932 -2217.6932 0.069111081 0.012036808 0.12151736 0.073779076 -2217.6932 0 Loop time of 2.5948 on 1 procs for 861 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 = -2217.67429333 -2217.69320014 -2217.69320014 Force two-norm initial, final = 7.93358 0.000483704 Force max component initial, final = 7.78339 0.000402412 Final line search alpha, max atom move = 1 0.000402412 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7432 | 1.7432 | 1.7432 | 0.0 | 67.18 Neigh | 0.54372 | 0.54372 | 0.54372 | 0.0 | 20.95 Comm | 0.086969 | 0.086969 | 0.086969 | 0.0 | 3.35 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.04 Other | | 0.2198 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 345 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156597 -2218.2714 -2218.2714 -945.5888 270.34755 -9.6025333 -3097.5114 -2218.2714 0 156600 -2218.2738 -2218.2738 224.91292 -699.20457 -289.57467 1663.518 -2218.2738 0 156700 -2218.3048 -2218.3048 -16.579167 43.215434 41.928978 -134.88191 -2218.3048 0 156800 -2218.3054 -2218.3054 15.263078 10.802886 24.105984 10.880364 -2218.3054 0 156900 -2218.3054 -2218.3054 -5.974649 -13.50615 -10.669261 6.2514636 -2218.3054 0 157000 -2218.3054 -2218.3054 0.17158671 0.18439687 -1.8727711 2.2031343 -2218.3054 0 157100 -2218.3054 -2218.3054 -0.30075586 -0.15337317 -0.90245611 0.15356171 -2218.3054 0 157200 -2218.3054 -2218.3054 0.20550548 0.92385952 -0.46022617 0.15288308 -2218.3054 0 157300 -2218.3054 -2218.3054 -0.022795786 -0.018137825 -0.016088189 -0.034161344 -2218.3054 0 157400 -2218.3054 -2218.3054 -0.0097489191 0.0036215797 -0.014571066 -0.018297271 -2218.3054 0 157435 -2218.3054 -2218.3054 0.00053346214 0.0003822964 0.0013969099 -0.00017881988 -2218.3054 0 Loop time of 2.31703 on 1 procs for 838 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 = -2218.27139751 -2218.30544294 -2218.30544294 Force two-norm initial, final = 10.4718 4.99845e-06 Force max component initial, final = 10.2574 4.62474e-06 Final line search alpha, max atom move = 1 4.62474e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 63.91 Neigh | 0.59502 | 0.59502 | 0.59502 | 0.0 | 25.68 Comm | 0.090753 | 0.090753 | 0.090753 | 0.0 | 3.92 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.04 Other | | 0.1493 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 386 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157435 -2219.0375 -2219.0375 -1234.2238 265.43866 -54.382013 -3913.7279 -2219.0375 0 157500 -2219.0905 -2219.0905 24.110523 67.57902 -4.3495802 9.1021286 -2219.0905 0 157600 -2219.0922 -2219.0922 -13.403344 -5.8096652 -21.081007 -13.319361 -2219.0922 0 157700 -2219.0922 -2219.0922 0.17536963 1.4518644 0.21669643 -1.1424519 -2219.0922 0 157800 -2219.0922 -2219.0922 0.91059735 0.68642726 1.0632971 0.98206763 -2219.0922 0 157900 -2219.0922 -2219.0922 0.072233169 0.25734063 -0.13874863 0.098107512 -2219.0922 0 157983 -2219.0922 -2219.0922 -0.0075781668 -0.031482737 0.0056226327 0.0031256042 -2219.0922 0 Loop time of 2.1429 on 1 procs for 548 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 = -2219.03748514 -2219.09224425 -2219.09224425 Force two-norm initial, final = 13.208 0.000123102 Force max component initial, final = 12.9568 0.000104187 Final line search alpha, max atom move = 1 0.000104187 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4103 | 1.4103 | 1.4103 | 0.0 | 65.81 Neigh | 0.45956 | 0.45956 | 0.45956 | 0.0 | 21.45 Comm | 0.085307 | 0.085307 | 0.085307 | 0.0 | 3.98 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.03 Other | | 0.187 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 296 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157983 -2219.9825 -2219.9825 -1475.4259 274.26755 -31.105959 -4669.4393 -2219.9825 0 158000 -2220.0504 -2220.0504 219.45919 216.55702 124.00449 317.81606 -2220.0504 0 158100 -2220.0618 -2220.0618 -115.91015 -160.1946 -161.59827 -25.937562 -2220.0618 0 158200 -2220.0623 -2220.0623 -14.441874 14.240279 -38.436312 -19.129588 -2220.0623 0 158300 -2220.0623 -2220.0623 -8.6299177 -9.3627173 -20.427265 3.9002288 -2220.0623 0 158400 -2220.0623 -2220.0623 1.1526979 0.67986036 2.4442397 0.33399352 -2220.0623 0 158500 -2220.0623 -2220.0623 -0.64966005 -1.6354003 -0.30793471 -0.0056451224 -2220.0623 0 158600 -2220.0623 -2220.0623 0.0062870304 0.032347584 -0.0088165063 -0.004669986 -2220.0623 0 158669 -2220.0623 -2220.0623 0.00026228711 0.0020476857 -0.0023348626 0.0010740383 -2220.0623 0 Loop time of 1.87381 on 1 procs for 686 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.98246324 -2220.06233709 -2220.06233709 Force two-norm initial, final = 15.7483 3.79506e-05 Force max component initial, final = 15.4533 7.72428e-06 Final line search alpha, max atom move = 1 7.72428e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1669 | 1.1669 | 1.1669 | 0.0 | 62.27 Neigh | 0.45995 | 0.45995 | 0.45995 | 0.0 | 24.55 Comm | 0.095373 | 0.095373 | 0.095373 | 0.0 | 5.09 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.05 Other | | 0.1505 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 348 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158669 -2221.1149 -2221.1149 -1699.7536 272.05053 11.987164 -5383.2984 -2221.1149 0 158700 -2221.2157 -2221.2157 -275.6889 156.4216 -1083.6862 100.19789 -2221.2157 0 158800 -2221.224 -2221.224 -47.64926 -44.944568 -49.47148 -48.531733 -2221.224 0 158900 -2221.2243 -2221.2243 -46.670914 -57.729747 -42.311542 -39.971454 -2221.2243 0 159000 -2221.2244 -2221.2244 -9.8249635 -6.349321 -4.7474854 -18.378084 -2221.2244 0 159100 -2221.2244 -2221.2244 -0.55491114 2.3354981 -4.9374531 0.93722155 -2221.2244 0 159200 -2221.2244 -2221.2244 0.40565334 0.77348785 0.44428365 -0.00081148632 -2221.2244 0 159300 -2221.2244 -2221.2244 -0.45547671 -0.55681563 -0.47177843 -0.33783608 -2221.2244 0 159362 -2221.2244 -2221.2244 -0.057615518 -0.024351043 -0.11044404 -0.038051465 -2221.2244 0 Loop time of 2.54913 on 1 procs for 693 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.11490509 -2221.2243691 -2221.2243691 Force two-norm initial, final = 18.1487 0.000402907 Force max component initial, final = 17.8084 0.000365203 Final line search alpha, max atom move = 1 0.000365203 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5841 | 1.5841 | 1.5841 | 0.0 | 62.14 Neigh | 0.65633 | 0.65633 | 0.65633 | 0.0 | 25.75 Comm | 0.071157 | 0.071157 | 0.071157 | 0.0 | 2.79 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.03 Other | | 0.2366 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 375 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159362 -2222.4408 -2222.4408 -1945.0643 204.42882 27.430572 -6067.0521 -2222.4408 0 159400 -2222.5738 -2222.5738 -214.82841 -388.68016 22.121999 -277.92708 -2222.5738 0 159500 -2222.5829 -2222.5829 -231.93258 -80.214596 -410.65765 -204.92549 -2222.5829 0 159600 -2222.5837 -2222.5837 -1.448629 16.972687 -73.452243 52.133669 -2222.5837 0 159700 -2222.5838 -2222.5838 -1.4472776 -0.73588667 -2.2348501 -1.371096 -2222.5838 0 159800 -2222.5838 -2222.5838 -0.76329411 -0.63565767 0.39956135 -2.053786 -2222.5838 0 159900 -2222.5838 -2222.5838 0.15209678 0.14116201 0.13111893 0.1840094 -2222.5838 0 160000 -2222.5838 -2222.5838 0.10170638 0.31052291 0.22695505 -0.23235883 -2222.5838 0 160100 -2222.5838 -2222.5838 -0.0039719393 0.0046355672 -0.011908504 -0.0046428807 -2222.5838 0 160200 -2222.5838 -2222.5838 -0.030561863 -0.062208048 -0.016269607 -0.013207933 -2222.5838 0 160300 -2222.5838 -2222.5838 -0.00051416856 -0.00060124431 0.00038397774 -0.0013252391 -2222.5838 0 160400 -2222.5838 -2222.5838 -0.0010239354 -0.0011604945 -0.0029870327 0.0010757211 -2222.5838 0 160500 -2222.5838 -2222.5838 2.3095475e-07 1.6298049e-07 1.5884234e-07 3.7104141e-07 -2222.5838 0 160583 -2222.5838 -2222.5838 -4.9773682e-08 -5.6288513e-08 -6.3295655e-08 -2.9736878e-08 -2222.5838 0 Loop time of 3.21373 on 1 procs for 1221 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 = -2222.44083442 -2222.5837555 -2222.5837555 Force two-norm initial, final = 20.4395 3.04814e-10 Force max component initial, final = 20.0607 2.09187e-10 Final line search alpha, max atom move = 1 2.09187e-10 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2959 | 2.2959 | 2.2959 | 0.0 | 71.44 Neigh | 0.40137 | 0.40137 | 0.40137 | 0.0 | 12.49 Comm | 0.12578 | 0.12578 | 0.12578 | 0.0 | 3.91 Output | 0.016433 | 0.016433 | 0.016433 | 0.0 | 0.51 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.04 Other | | 0.373 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 372 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160583 -2223.9588 -2223.9588 -2210.5306 57.483654 21.670551 -6710.746 -2223.9588 0 160600 -2224.1086 -2224.1086 -312.93502 -167.2167 -753.08202 -18.50632 -2224.1086 0 160700 -2224.1345 -2224.1345 182.34687 188.91492 196.17748 161.94821 -2224.1345 0 160800 -2224.1356 -2224.1356 20.045756 13.156333 19.154316 27.82662 -2224.1356 0 160900 -2224.1356 -2224.1356 -34.259769 -30.981086 -35.165094 -36.633128 -2224.1356 0 161000 -2224.1356 -2224.1356 13.807303 33.149798 42.84242 -34.57031 -2224.1356 0 161100 -2224.1356 -2224.1356 1.3076694 0.44474026 -1.9999735 5.4782416 -2224.1356 0 161200 -2224.1356 -2224.1356 -1.5283629 -1.1993544 -3.3533505 -0.032383742 -2224.1356 0 161300 -2224.1356 -2224.1356 0.1856471 0.24218617 0.16892257 0.14583257 -2224.1356 0 161400 -2224.1356 -2224.1356 -0.029258544 -0.042659863 -0.02463693 -0.020478839 -2224.1356 0 161500 -2224.1356 -2224.1356 0.00017840918 -0.0011827638 0.00023208149 0.0014859099 -2224.1356 0 161600 -2224.1356 -2224.1356 1.2000717e-07 -3.455636e-07 2.8726722e-07 4.1831788e-07 -2224.1356 0 161700 -2224.1356 -2224.1356 3.2889476e-08 9.7847292e-09 2.0802008e-08 6.808169e-08 -2224.1356 0 161800 -2224.1356 -2224.1356 1.0362856e-07 1.2380408e-07 -1.5877264e-07 3.4585423e-07 -2224.1356 0 161808 -2224.1356 -2224.1356 9.0575954e-08 2.3565263e-07 3.4978724e-08 1.0965126e-09 -2224.1356 0 Loop time of 3.34088 on 1 procs for 1225 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.9587709 -2224.13564448 -2224.13564448 Force two-norm initial, final = 22.5911 8.00179e-10 Force max component initial, final = 22.1772 7.78238e-10 Final line search alpha, max atom move = 1 7.78238e-10 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2545 | 2.2545 | 2.2545 | 0.0 | 67.48 Neigh | 0.60945 | 0.60945 | 0.60945 | 0.0 | 18.24 Comm | 0.13539 | 0.13539 | 0.13539 | 0.0 | 4.05 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.04 Other | | 0.3399 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 418 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161808 -2225.6456 -2225.6456 -2383.2804 -100.72865 96.90453 -7146.0171 -2225.6456 0 161900 -2225.8475 -2225.8475 -180.93622 -252.66776 -94.837013 -195.30389 -2225.8475 0 162000 -2225.8513 -2225.8513 5.9428646 4.9096752 5.5196349 7.3992838 -2225.8513 0 162100 -2225.8514 -2225.8514 -1.6047035 -1.7504847 -3.1370598 0.073434055 -2225.8514 0 162200 -2225.8514 -2225.8514 7.3450184 4.6250234 7.5333128 9.8767191 -2225.8514 0 162300 -2225.8514 -2225.8514 1.9740284 3.7065925 0.8328371 1.3826557 -2225.8514 0 162400 -2225.8514 -2225.8514 -1.7579652 -2.3897617 -1.7485742 -1.1355597 -2225.8514 0 162472 -2225.8514 -2225.8514 0.0038401615 -0.021618075 0.0084601446 0.024678415 -2225.8514 0 Loop time of 2.10616 on 1 procs for 664 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 = -2225.64561327 -2225.85136864 -2225.85136864 Force two-norm initial, final = 24.0602 0.000113481 Force max component initial, final = 23.6018 8.15119e-05 Final line search alpha, max atom move = 1 8.15119e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.199 | 1.199 | 1.199 | 0.0 | 56.93 Neigh | 0.647 | 0.647 | 0.647 | 0.0 | 30.72 Comm | 0.092386 | 0.092386 | 0.092386 | 0.0 | 4.39 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.04 Other | | 0.1669 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 436 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162472 -2227.449 -2227.449 -2514.0767 -363.40878 184.77381 -7363.595 -2227.449 0 162500 -2227.6453 -2227.6453 -347.51155 -554.31213 -337.56569 -150.65683 -2227.6453 0 162600 -2227.6702 -2227.6702 28.471413 15.644603 30.031322 39.738312 -2227.6702 0 162700 -2227.6705 -2227.6705 7.7045378 21.338454 -8.0392898 9.8144497 -2227.6705 0 162800 -2227.6706 -2227.6706 -0.7384293 5.5651958 -8.0881485 0.3076648 -2227.6706 0 162900 -2227.6706 -2227.6706 -3.9062774 -2.80375 -2.0194163 -6.8956659 -2227.6706 0 163000 -2227.6706 -2227.6706 -2.1355475 -1.9592586 -1.0070372 -3.4403467 -2227.6706 0 163100 -2227.6706 -2227.6706 -0.42442424 -2.5164418 -1.301051 2.5442201 -2227.6706 0 163200 -2227.6706 -2227.6706 0.11413697 0.119664 0.12097644 0.10177049 -2227.6706 0 163300 -2227.6706 -2227.6706 0.014864045 0.073796976 0.0009829948 -0.030187836 -2227.6706 0 163317 -2227.6706 -2227.6706 0.018277325 -0.053132712 0.12428305 -0.016318364 -2227.6706 0 Loop time of 3.46569 on 1 procs for 845 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 = -2227.44897755 -2227.6705717 -2227.6705717 Force two-norm initial, final = 24.82 0.000497441 Force max component initial, final = 24.3054 0.00040999 Final line search alpha, max atom move = 1 0.00040999 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1108 | 2.1108 | 2.1108 | 0.0 | 60.91 Neigh | 0.95397 | 0.95397 | 0.95397 | 0.0 | 27.53 Comm | 0.21871 | 0.21871 | 0.21871 | 0.0 | 6.31 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.03 Other | | 0.1809 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48362 ave 48362 max 48362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48362 Ave neighs/atom = 416.914 Neighbor list builds = 498 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163317 -2229.264 -2229.264 -2448.8163 -661.76673 384.66891 -7069.3511 -2229.264 0 163400 -2229.466 -2229.466 18.709209 47.777711 50.498601 -42.148686 -2229.466 0 163500 -2229.4733 -2229.4733 10.691546 54.945356 -30.363312 7.4925941 -2229.4733 0 163600 -2229.4734 -2229.4734 0.0024632983 -1.7802945 1.8304381 -0.04275369 -2229.4734 0 163700 -2229.4734 -2229.4734 0.56594001 0.68643787 0.028641095 0.98274107 -2229.4734 0 163800 -2229.4734 -2229.4734 -0.40192512 3.4905471 -3.7000482 -0.99627433 -2229.4734 0 163900 -2229.4734 -2229.4734 0.56887711 0.80066575 -0.18451137 1.0904769 -2229.4734 0 164000 -2229.4734 -2229.4734 0.11759442 0.027922626 -0.1389924 0.46385302 -2229.4734 0 164100 -2229.4734 -2229.4734 0.035055982 0.0038127392 0.052925072 0.048430136 -2229.4734 0 164139 -2229.4734 -2229.4734 -0.09019174 -0.10898817 -0.122054 -0.039533047 -2229.4734 0 Loop time of 2.01853 on 1 procs for 822 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 = -2229.26402618 -2229.47341249 -2229.47341249 Force two-norm initial, final = 23.9337 0.000558754 Force max component initial, final = 23.3197 0.000402387 Final line search alpha, max atom move = 1 0.000402387 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1953 | 1.1953 | 1.1953 | 0.0 | 59.22 Neigh | 0.56545 | 0.56545 | 0.56545 | 0.0 | 28.01 Comm | 0.094737 | 0.094737 | 0.094737 | 0.0 | 4.69 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.05 Other | | 0.1617 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 430 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164139 -2230.9183 -2230.9183 -2234.4001 -1045.0728 626.70441 -6284.8318 -2230.9183 0 164200 -2231.0757 -2231.0757 -6.3074612 -108.83733 13.059781 76.85517 -2231.0757 0 164300 -2231.0822 -2231.0822 -22.508629 -107.18784 -26.904705 66.56666 -2231.0822 0 164400 -2231.0824 -2231.0824 -3.0376239 10.299903 -7.6556758 -11.757098 -2231.0824 0 164500 -2231.0824 -2231.0824 6.9198788 11.654179 1.0829848 8.0224725 -2231.0824 0 164600 -2231.0824 -2231.0824 2.3019254 1.6560531 5.408277 -0.15855381 -2231.0824 0 164608 -2231.0824 -2231.0824 0.088405212 0.28431494 -0.042748368 0.023649066 -2231.0824 0 Loop time of 1.31446 on 1 procs for 469 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 = -2230.91831878 -2231.08244728 -2231.08244728 Force two-norm initial, final = 21.5301 0.00112722 Force max component initial, final = 20.7198 0.00093682 Final line search alpha, max atom move = 1 0.00093682 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64411 | 0.64411 | 0.64411 | 0.0 | 49.00 Neigh | 0.49969 | 0.49969 | 0.49969 | 0.0 | 38.01 Comm | 0.098165 | 0.098165 | 0.098165 | 0.0 | 7.47 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.04 Other | | 0.07186 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 402 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164608 -2232.1922 -2232.1922 -1690.4401 -1403.769 987.43486 -4654.9862 -2232.1922 0 164700 -2232.2803 -2232.2803 -15.759151 -2.2089883 -24.68184 -20.386625 -2232.2803 0 164800 -2232.283 -2232.283 -22.547976 -14.578278 -46.837736 -6.2279135 -2232.283 0 164900 -2232.283 -2232.283 0.26323389 -1.2804001 1.9550693 0.11503251 -2232.283 0 165000 -2232.283 -2232.283 -0.25452252 -1.5499189 0.75401645 0.032334877 -2232.283 0 165100 -2232.283 -2232.283 -0.41013392 -2.8864549 1.8740402 -0.21798703 -2232.283 0 165200 -2232.283 -2232.283 1.3302208 0.7209393 1.4065375 1.8631856 -2232.283 0 165300 -2232.283 -2232.283 -0.034225564 -0.037050627 0.025415744 -0.091041809 -2232.283 0 165400 -2232.283 -2232.283 0.0067253676 0.033804107 -0.0048918119 -0.0087361923 -2232.283 0 165452 -2232.283 -2232.283 0.028599071 0.022518967 0.025461283 0.037816964 -2232.283 0 Loop time of 2.86825 on 1 procs for 844 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 = -2232.1921503 -2232.28300577 -2232.28300577 Force two-norm initial, final = 16.6626 0.000176375 Force max component initial, final = 15.3389 0.000124625 Final line search alpha, max atom move = 1 0.000124625 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.757 | 1.757 | 1.757 | 0.0 | 61.26 Neigh | 0.7346 | 0.7346 | 0.7346 | 0.0 | 25.61 Comm | 0.1146 | 0.1146 | 0.1146 | 0.0 | 4.00 Output | 0.012427 | 0.012427 | 0.012427 | 0.0 | 0.43 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.04 Other | | 0.2485 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 392 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165452 -2232.8863 -2232.8863 -979.12874 -1730.1206 1322.3579 -2529.6235 -2232.8863 0 165500 -2232.9095 -2232.9095 194.80252 271.47892 357.34546 -44.416816 -2232.9095 0 165600 -2232.9118 -2232.9118 9.8166023 31.883251 -9.0027921 6.5693484 -2232.9118 0 165700 -2232.9122 -2232.9122 2.2738188 -1.2916066 3.2045925 4.9084707 -2232.9122 0 165800 -2232.9122 -2232.9122 0.76367231 5.3800176 -3.3719047 0.28290404 -2232.9122 0 165900 -2232.9122 -2232.9122 -0.88322545 -0.63368979 -0.27503782 -1.7409487 -2232.9122 0 166000 -2232.9122 -2232.9122 -0.066894675 -0.099234079 -0.018838295 -0.082611651 -2232.9122 0 166100 -2232.9122 -2232.9122 0.058360159 -0.028297722 0.028101574 0.17527663 -2232.9122 0 166130 -2232.9122 -2232.9122 -0.052109192 -0.10437911 0.023475653 -0.075424124 -2232.9122 0 Loop time of 1.97887 on 1 procs for 678 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 = -2232.88625333 -2232.91220807 -2232.91220807 Force two-norm initial, final = 11.1298 0.00059024 Force max component initial, final = 8.33256 0.000343819 Final line search alpha, max atom move = 1 0.000343819 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.154 | 1.154 | 1.154 | 0.0 | 58.32 Neigh | 0.53215 | 0.53215 | 0.53215 | 0.0 | 26.89 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 5.08 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.012941 | 0.012941 | 0.012941 | 0.0 | 0.65 Other | | 0.1791 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 306 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166130 -2232.942 -2232.942 -57.406075 -1745.4188 1669.9245 -96.723977 -2232.942 0 166200 -2232.9434 -2232.9434 2.750447 12.503689 -3.1497668 -1.1025818 -2232.9434 0 166300 -2232.9434 -2232.9434 -1.5717405 -0.87620706 -2.3112231 -1.5277913 -2232.9434 0 166400 -2232.9434 -2232.9434 -0.090217583 -0.14709011 0.02200271 -0.14556535 -2232.9434 0 166500 -2232.9434 -2232.9434 0.018032637 0.024587852 0.014822538 0.01468752 -2232.9434 0 166600 -2232.9434 -2232.9434 -0.0012533308 -0.017547286 0.0083425477 0.0054447459 -2232.9434 0 166700 -2232.9434 -2232.9434 -0.00032839642 -0.00060056072 -0.00013691185 -0.00024771671 -2232.9434 0 166800 -2232.9434 -2232.9434 -3.6345381e-06 -2.6751447e-06 -4.641196e-06 -3.5872737e-06 -2232.9434 0 166900 -2232.9434 -2232.9434 3.1270135e-06 2.9704235e-06 2.8336157e-06 3.5770012e-06 -2232.9434 0 167000 -2232.9434 -2232.9434 3.3610237e-08 3.8595602e-08 2.0722856e-08 4.1512254e-08 -2232.9434 0 167015 -2232.9434 -2232.9434 -1.0178208e-07 -5.3526461e-08 -2.5556139e-07 3.7416248e-09 -2232.9434 0 Loop time of 2.01294 on 1 procs for 885 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 = -2232.9419919 -2232.94339838 -2232.94339838 Force two-norm initial, final = 7.96213 8.70233e-10 Force max component initial, final = 5.7483 8.41445e-10 Final line search alpha, max atom move = 1 8.41445e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5432 | 1.5432 | 1.5432 | 0.0 | 76.66 Neigh | 0.21077 | 0.21077 | 0.21077 | 0.0 | 10.47 Comm | 0.069922 | 0.069922 | 0.069922 | 0.0 | 3.47 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.05 Other | | 0.1879 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167015 -2232.3589 -2232.3589 927.34108 187.82332 181.69874 2412.5012 -2232.3589 0 167100 -2232.3794 -2232.3794 10.067962 5.7372219 18.553563 5.913102 -2232.3794 0 167200 -2232.38 -2232.38 -5.0772361 -13.251829 -3.2672689 1.2873894 -2232.38 0 167300 -2232.38 -2232.38 0.44221365 0.38040705 0.38785208 0.55838181 -2232.38 0 167400 -2232.38 -2232.38 0.2257904 -0.11616038 1.2455106 -0.45197905 -2232.38 0 167500 -2232.38 -2232.38 -0.29254891 -0.47430975 0.36176489 -0.76510186 -2232.38 0 167600 -2232.38 -2232.38 0.13499335 0.0090205096 0.32527197 0.070687574 -2232.38 0 167700 -2232.38 -2232.38 0.14981593 0.47480624 0.095686973 -0.12104543 -2232.38 0 167800 -2232.38 -2232.38 0.007450479 -0.018851191 0.033016857 0.0081857713 -2232.38 0 167900 -2232.38 -2232.38 0.0077798164 -0.031709076 0.012925858 0.042122667 -2232.38 0 168000 -2232.38 -2232.38 0.023071985 0.0096266392 -0.023786425 0.08337574 -2232.38 0 168087 -2232.38 -2232.38 -0.0051990861 0.0069334056 -0.0063053215 -0.016225342 -2232.38 0 Loop time of 2.47417 on 1 procs for 1072 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 = -2232.35889348 -2232.37996847 -2232.37996847 Force two-norm initial, final = 8.16419 6.95312e-05 Force max component initial, final = 7.94517 5.34331e-05 Final line search alpha, max atom move = 1 5.34331e-05 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8399 | 1.8399 | 1.8399 | 0.0 | 74.37 Neigh | 0.27668 | 0.27668 | 0.27668 | 0.0 | 11.18 Comm | 0.087155 | 0.087155 | 0.087155 | 0.0 | 3.52 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.05 Other | | 0.269 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 279 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168087 -2231.8046 -2231.8046 855.34732 -1507.3838 1691.6274 2381.7984 -2231.8046 0 168100 -2231.8223 -2231.8223 -183.65781 33.378607 -403.31851 -181.03355 -2231.8223 0 168200 -2231.8263 -2231.8263 -84.81324 -128.5868 -72.413108 -53.439809 -2231.8263 0 168300 -2231.8265 -2231.8265 -0.53866894 0.8808555 -1.3746131 -1.1222492 -2231.8265 0 168400 -2231.8265 -2231.8265 -1.5789962 0.99307649 -13.148621 7.4185563 -2231.8265 0 168500 -2231.8265 -2231.8265 0.062205907 -0.17648992 0.010227949 0.35287969 -2231.8265 0 168600 -2231.8265 -2231.8265 0.20972105 0.030078971 0.44408039 0.15500378 -2231.8265 0 168653 -2231.8265 -2231.8265 -0.01711516 -0.18762332 0.12243576 0.013842083 -2231.8265 0 Loop time of 1.29245 on 1 procs for 566 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 = -2231.80458001 -2231.82653661 -2231.82653661 Force two-norm initial, final = 10.9569 0.000742488 Force max component initial, final = 7.84537 0.000618256 Final line search alpha, max atom move = 1 0.000618256 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76841 | 0.76841 | 0.76841 | 0.0 | 59.45 Neigh | 0.37681 | 0.37681 | 0.37681 | 0.0 | 29.16 Comm | 0.050945 | 0.050945 | 0.050945 | 0.0 | 3.94 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.05 Other | | 0.09545 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 304 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168653 -2230.9988 -2230.9988 1237.5172 -1335.0849 1621.5003 3426.1362 -2230.9988 0 168700 -2231.0384 -2231.0384 -474.42586 -227.83999 -564.24484 -631.19275 -2231.0384 0 168800 -2231.0415 -2231.0415 -34.386624 -88.884202 -46.865891 32.590223 -2231.0415 0 168900 -2231.0416 -2231.0416 -1.7241127 19.560054 -18.011753 -6.7206393 -2231.0416 0 169000 -2231.0416 -2231.0416 0.36575911 -0.030622001 1.1762661 -0.048366814 -2231.0416 0 169100 -2231.0416 -2231.0416 0.069395131 -0.11589938 0.1266604 0.19742437 -2231.0416 0 169200 -2231.0416 -2231.0416 0.10907379 0.13011298 -0.02522125 0.22232965 -2231.0416 0 169300 -2231.0416 -2231.0416 0.5020968 1.0757158 0.41102139 0.019553253 -2231.0416 0 169400 -2231.0416 -2231.0416 0.25820642 0.29287332 0.028388051 0.45335788 -2231.0416 0 169500 -2231.0416 -2231.0416 0.083594652 0.017999758 -0.076629775 0.30941397 -2231.0416 0 169600 -2231.0416 -2231.0416 0.057120523 0.14444802 0.038273313 -0.011359762 -2231.0416 0 Loop time of 2.83572 on 1 procs for 947 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 = -2230.99883001 -2231.04157658 -2231.04157658 Force two-norm initial, final = 13.4544 0.000755317 Force max component initial, final = 11.2871 0.000476077 Final line search alpha, max atom move = 1 0.000476077 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9456 | 1.9456 | 1.9456 | 0.0 | 68.61 Neigh | 0.4445 | 0.4445 | 0.4445 | 0.0 | 15.67 Comm | 0.079523 | 0.079523 | 0.079523 | 0.0 | 2.80 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.04 Other | | 0.3648 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 258 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169600 -2230.1473 -2230.1473 1374.4976 -1105.7381 1472.1327 3757.0984 -2230.1473 0 169700 -2230.1962 -2230.1962 13.553872 14.715358 19.967605 5.978654 -2230.1962 0 169800 -2230.1968 -2230.1968 -3.6078353 18.59642 -0.082225791 -29.3377 -2230.1968 0 169900 -2230.1969 -2230.1969 -12.750671 -13.815414 -11.635293 -12.801306 -2230.1969 0 170000 -2230.1969 -2230.1969 -0.044190189 -0.022382093 0.75690885 -0.86709732 -2230.1969 0 170100 -2230.1969 -2230.1969 0.19080184 0.43578136 -0.14089709 0.27752124 -2230.1969 0 170200 -2230.1969 -2230.1969 0.027328297 0.18589802 -0.14132058 0.03740745 -2230.1969 0 170260 -2230.1969 -2230.1969 0.00060125591 -0.0010380982 -0.00011680415 0.0029586701 -2230.1969 0 Loop time of 1.71041 on 1 procs for 660 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 = -2230.14730898 -2230.19686446 -2230.19686446 Force two-norm initial, final = 14.0293 1.41491e-05 Force max component initial, final = 12.3803 9.74881e-06 Final line search alpha, max atom move = 1 9.74881e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96371 | 0.96371 | 0.96371 | 0.0 | 56.34 Neigh | 0.54673 | 0.54673 | 0.54673 | 0.0 | 31.97 Comm | 0.05464 | 0.05464 | 0.05464 | 0.0 | 3.19 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.05 Other | | 0.1444 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 352 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170260 -2229.3655 -2229.3655 1270.7335 -921.45821 1225.3969 3508.2619 -2229.3655 0 170300 -2229.4055 -2229.4055 -362.5528 150.70063 -739.80081 -498.55821 -2229.4055 0 170400 -2229.4084 -2229.4084 21.267039 -6.6373015 -10.519701 80.958121 -2229.4084 0 170500 -2229.4085 -2229.4085 -0.056228428 -0.42557717 -0.26125693 0.51814881 -2229.4085 0 170600 -2229.4085 -2229.4085 0.17321071 2.1367525 -0.033829215 -1.5832911 -2229.4085 0 170700 -2229.4085 -2229.4085 -0.12745024 0.10843469 0.1991559 -0.6899413 -2229.4085 0 170800 -2229.4085 -2229.4085 -1.8930729 -2.5294763 -1.8090925 -1.3406498 -2229.4085 0 170900 -2229.4085 -2229.4085 -0.034309051 -0.083127747 -0.07293 0.053130595 -2229.4085 0 170972 -2229.4085 -2229.4085 -0.0032699126 0.016140529 0.038711315 -0.064661582 -2229.4085 0 Loop time of 1.76866 on 1 procs for 712 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.36547343 -2229.40848973 -2229.40848973 Force two-norm initial, final = 12.8493 0.000304162 Force max component initial, final = 11.5634 0.000213118 Final line search alpha, max atom move = 1 0.000213118 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0906 | 1.0906 | 1.0906 | 0.0 | 61.67 Neigh | 0.48127 | 0.48127 | 0.48127 | 0.0 | 27.21 Comm | 0.060463 | 0.060463 | 0.060463 | 0.0 | 3.42 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.05 Other | | 0.1353 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 280 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170972 -2228.7158 -2228.7158 1085.1052 -677.98614 977.07812 2956.2237 -2228.7158 0 171000 -2228.7437 -2228.7437 80.016392 30.256022 134.60601 75.187139 -2228.7437 0 171100 -2228.7464 -2228.7464 -21.67844 48.17027 -44.156695 -69.048896 -2228.7464 0 171200 -2228.7465 -2228.7465 2.4919237 -7.7521287 9.9421484 5.2857513 -2228.7465 0 171300 -2228.7465 -2228.7465 -2.2234124 -4.761489 2.5613307 -4.4700789 -2228.7465 0 171400 -2228.7465 -2228.7465 0.71464537 -3.3056975 8.2608409 -2.8112073 -2228.7465 0 171500 -2228.7465 -2228.7465 -0.03083069 0.053021364 -0.11256749 -0.032945939 -2228.7465 0 171600 -2228.7465 -2228.7465 0.098435387 0.14109745 -0.4549903 0.60919901 -2228.7465 0 171700 -2228.7465 -2228.7465 0.031698714 0.014030372 0.054905839 0.026159933 -2228.7465 0 171800 -2228.7465 -2228.7465 0.055161303 0.054260572 -0.0032858112 0.11450915 -2228.7465 0 171895 -2228.7465 -2228.7465 -0.046323737 -0.050574483 -0.029291706 -0.059105021 -2228.7465 0 Loop time of 2.38969 on 1 procs for 923 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 = -2228.71576757 -2228.74650114 -2228.74650114 Force two-norm initial, final = 10.6989 0.000423915 Force max component initial, final = 9.74624 0.000194855 Final line search alpha, max atom move = 1 0.000194855 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6103 | 1.6103 | 1.6103 | 0.0 | 67.38 Neigh | 0.47959 | 0.47959 | 0.47959 | 0.0 | 20.07 Comm | 0.079762 | 0.079762 | 0.079762 | 0.0 | 3.34 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.05 Other | | 0.2187 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 380 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171895 -2228.2327 -2228.2327 805.18133 -486.98132 683.23428 2219.291 -2228.2327 0 171900 -2228.2412 -2228.2412 -3054.2093 -4381.2778 -3134.6427 -1646.7075 -2228.2412 0 172000 -2228.2499 -2228.2499 -40.462235 61.547574 -132.37328 -50.560997 -2228.2499 0 172100 -2228.25 -2228.25 -0.23325083 1.0342873 -2.8571758 1.1231361 -2228.25 0 172200 -2228.25 -2228.25 0.68215113 2.8271095 2.2304327 -3.0110888 -2228.25 0 172300 -2228.25 -2228.25 -0.22562815 0.29669774 -1.0713684 0.097786243 -2228.25 0 172400 -2228.25 -2228.25 -0.24189269 -0.29283033 -0.91762521 0.48477748 -2228.25 0 172500 -2228.25 -2228.25 -0.1298818 -0.087573306 -0.23453338 -0.067538702 -2228.25 0 172600 -2228.25 -2228.25 -0.15705513 -0.25607811 -0.11254094 -0.10254635 -2228.25 0 172700 -2228.25 -2228.25 0.062748039 0.076554833 0.032780963 0.07890832 -2228.25 0 172800 -2228.25 -2228.25 0.050794249 0.063940668 0.043857647 0.044584432 -2228.25 0 172900 -2228.25 -2228.25 0.038168269 0.11157754 0.063406287 -0.060479016 -2228.25 0 173000 -2228.25 -2228.25 0.027287818 -0.0051502577 0.014355359 0.072658352 -2228.25 0 173100 -2228.25 -2228.25 0.0075158922 0.012577764 0.0010838878 0.0088860245 -2228.25 0 173152 -2228.25 -2228.25 0.0011773406 0.00044036358 0.0037276029 -0.00063594477 -2228.25 0 Loop time of 2.70585 on 1 procs for 1257 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 = -2228.23274313 -2228.24996099 -2228.24996099 Force two-norm initial, final = 7.96785 2.5613e-05 Force max component initial, final = 7.31828 1.22938e-05 Final line search alpha, max atom move = 1 1.22938e-05 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0371 | 2.0371 | 2.0371 | 0.0 | 75.29 Neigh | 0.30392 | 0.30392 | 0.30392 | 0.0 | 11.23 Comm | 0.093355 | 0.093355 | 0.093355 | 0.0 | 3.45 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.0013161 | 0.0013161 | 0.0013161 | 0.0 | 0.05 Other | | 0.2698 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 280 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173152 -2227.9316 -2227.9316 494.4032 -310.85753 409.88276 1384.1844 -2227.9316 0 173200 -2227.9379 -2227.9379 -39.615102 -80.462226 13.871868 -52.254947 -2227.9379 0 173300 -2227.9383 -2227.9383 23.289856 51.761936 13.379396 4.7282364 -2227.9383 0 173400 -2227.9384 -2227.9384 0.119047 -1.0051206 -0.86777547 2.2300371 -2227.9384 0 173500 -2227.9384 -2227.9384 -1.583596 -2.2504223 -1.6154819 -0.88488374 -2227.9384 0 173600 -2227.9384 -2227.9384 0.0030023955 0.039302262 0.027639305 -0.057934381 -2227.9384 0 173647 -2227.9384 -2227.9384 0.03452087 0.33394775 -0.13458456 -0.095800581 -2227.9384 0 Loop time of 1.51027 on 1 procs for 495 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 = -2227.931597 -2227.93838929 -2227.93838929 Force two-norm initial, final = 4.96009 0.00125991 Force max component initial, final = 4.5652 0.00110154 Final line search alpha, max atom move = 1 0.00110154 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89841 | 0.89841 | 0.89841 | 0.0 | 59.49 Neigh | 0.43336 | 0.43336 | 0.43336 | 0.0 | 28.69 Comm | 0.05519 | 0.05519 | 0.05519 | 0.0 | 3.65 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.04 Other | | 0.1226 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 236 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173647 -2227.82 -2227.82 189.01491 -111.34793 154.4105 523.98215 -2227.82 0 173700 -2227.821 -2227.821 -30.845991 -65.43955 -42.544561 15.446138 -2227.821 0 173800 -2227.821 -2227.821 -0.74768361 -0.46844674 0.39873102 -2.1733351 -2227.821 0 173900 -2227.821 -2227.821 0.24519024 -0.04172854 0.12788698 0.64941229 -2227.821 0 174000 -2227.821 -2227.821 -0.0067343184 0.11945409 0.033431235 -0.17308828 -2227.821 0 174100 -2227.821 -2227.821 -0.023582969 -0.057710607 -0.0016954914 -0.011342809 -2227.821 0 174200 -2227.821 -2227.821 0.0056554783 -0.0060321538 0.0054071643 0.017591424 -2227.821 0 174217 -2227.821 -2227.821 -0.0031128999 -0.011151786 0.002442355 -0.00062926919 -2227.821 0 Loop time of 1.51188 on 1 procs for 570 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 = -2227.82004796 -2227.82104047 -2227.82104047 Force two-norm initial, final = 1.87312 8.16162e-05 Force max component initial, final = 1.72833 3.67854e-05 Final line search alpha, max atom move = 1 3.67854e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0323 | 1.0323 | 1.0323 | 0.0 | 68.28 Neigh | 0.25189 | 0.25189 | 0.25189 | 0.0 | 16.66 Comm | 0.081187 | 0.081187 | 0.081187 | 0.0 | 5.37 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.04 Other | | 0.1457 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 154 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174217 -2227.8995 -2227.8995 -92.435137 80.521626 -54.201394 -303.62564 -2227.8995 0 174300 -2227.8999 -2227.8999 -0.06614469 -5.7542857 5.0435712 0.51228044 -2227.8999 0 174400 -2227.8999 -2227.8999 0.041521097 0.042228319 -0.62094329 0.70327826 -2227.8999 0 174500 -2227.8999 -2227.8999 -0.0063974599 -0.039507777 -0.036062578 0.056377975 -2227.8999 0 174600 -2227.8999 -2227.8999 -0.23831447 -0.50293732 0.06679838 -0.27880448 -2227.8999 0 174700 -2227.8999 -2227.8999 -0.021164727 -0.0017548148 -0.040154293 -0.021585074 -2227.8999 0 174800 -2227.8999 -2227.8999 -0.014623437 0.017454433 -0.020814368 -0.040510376 -2227.8999 0 174900 -2227.8999 -2227.8999 -0.021473135 -0.0049843176 -0.011512245 -0.047922841 -2227.8999 0 175000 -2227.8999 -2227.8999 -0.00023176517 -0.00083352083 0.00013555583 2.6694962e-06 -2227.8999 0 175100 -2227.8999 -2227.8999 -2.1859924e-05 -1.6976747e-05 -0.00013341183 8.4808805e-05 -2227.8999 0 175200 -2227.8999 -2227.8999 -1.0912418e-07 -1.0871414e-07 3.4140795e-07 -5.6006634e-07 -2227.8999 0 175300 -2227.8999 -2227.8999 -1.4538677e-07 -1.5913318e-08 -5.218249e-08 -3.6806451e-07 -2227.8999 0 175301 -2227.8999 -2227.8999 1.7127815e-08 -1.8661046e-08 3.188565e-09 6.6855927e-08 -2227.8999 0 Loop time of 2.95753 on 1 procs for 1084 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 = -2227.89954599 -2227.89991496 -2227.89991496 Force two-norm initial, final = 1.07396 5.68789e-10 Force max component initial, final = 1.00153 2.20531e-10 Final line search alpha, max atom move = 1 2.20531e-10 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.341 | 2.341 | 2.341 | 0.0 | 79.15 Neigh | 0.21118 | 0.21118 | 0.21118 | 0.0 | 7.14 Comm | 0.12386 | 0.12386 | 0.12386 | 0.0 | 4.19 Output | 0.016396 | 0.016396 | 0.016396 | 0.0 | 0.55 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.04 Other | | 0.2639 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175301 -2228.1694 -2228.1694 -440.1517 223.50321 -354.17453 -1189.7838 -2228.1694 0 175400 -2228.1744 -2228.1744 -7.1522526 -10.988508 -6.6166967 -3.8515527 -2228.1744 0 175500 -2228.1744 -2228.1744 1.17279 -0.1303801 2.1633591 1.4853909 -2228.1744 0 175600 -2228.1744 -2228.1744 0.74934441 1.7340248 0.4302055 0.083802935 -2228.1744 0 175700 -2228.1744 -2228.1744 -0.086256205 -0.26060638 0.12710248 -0.12526471 -2228.1744 0 175800 -2228.1744 -2228.1744 0.12123888 0.18900951 0.090991288 0.083715837 -2228.1744 0 175900 -2228.1744 -2228.1744 -0.029596262 0.021569737 -0.075244124 -0.0351144 -2228.1744 0 176000 -2228.1744 -2228.1744 -0.0087550819 0.024529718 -0.046666354 -0.0041286098 -2228.1744 0 176037 -2228.1744 -2228.1744 -0.0086601173 -0.0065551091 -0.012840345 -0.0065848979 -2228.1744 0 Loop time of 2.53009 on 1 procs for 736 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 = -2228.16937369 -2228.17441681 -2228.17441681 Force two-norm initial, final = 4.23336 5.90702e-05 Force max component initial, final = 3.92452 4.23505e-05 Final line search alpha, max atom move = 1 4.23505e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.734 | 1.734 | 1.734 | 0.0 | 68.54 Neigh | 0.33983 | 0.33983 | 0.33983 | 0.0 | 13.43 Comm | 0.15005 | 0.15005 | 0.15005 | 0.0 | 5.93 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.03 Other | | 0.3052 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 227 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176037 -2228.6228 -2228.6228 -679.69253 463.50087 -580.91475 -1921.6637 -2228.6228 0 176100 -2228.6361 -2228.6361 -154.58382 -266.36481 -9.5740708 -187.81259 -2228.6361 0 176200 -2228.6367 -2228.6367 -7.0579387 2.5159968 -20.74934 -2.9404728 -2228.6367 0 176300 -2228.6367 -2228.6367 -4.7245332 -6.8305518 0.9764894 -8.3195371 -2228.6367 0 176400 -2228.6367 -2228.6367 -1.2034377 -4.4263694 1.9474244 -1.131368 -2228.6367 0 176500 -2228.6367 -2228.6367 0.052263828 -0.046168659 -0.025244127 0.22820427 -2228.6367 0 176600 -2228.6367 -2228.6367 0.11430968 -0.081567818 0.28758326 0.13691358 -2228.6367 0 176700 -2228.6367 -2228.6367 -0.014023551 -0.063826913 -0.0067411456 0.028497406 -2228.6367 0 176800 -2228.6367 -2228.6367 -0.012519297 0.038724179 0.0009431844 -0.077225255 -2228.6367 0 176870 -2228.6367 -2228.6367 -0.0076675861 0.067880263 -0.014558647 -0.076324375 -2228.6367 0 Loop time of 1.70635 on 1 procs for 833 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 = -2228.62282976 -2228.63674754 -2228.63674754 Force two-norm initial, final = 6.91862 0.000341063 Force max component initial, final = 6.33804 0.000251739 Final line search alpha, max atom move = 1 0.000251739 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0876 | 1.0876 | 1.0876 | 0.0 | 63.74 Neigh | 0.40892 | 0.40892 | 0.40892 | 0.0 | 23.96 Comm | 0.062416 | 0.062416 | 0.062416 | 0.0 | 3.66 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.05 Other | | 0.1463 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 336 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176870 -2229.2436 -2229.2436 -955.27579 583.27291 -826.477 -2622.6233 -2229.2436 0 176900 -2229.2673 -2229.2673 -415.9775 -465.48482 -685.35436 -97.093339 -2229.2673 0 177000 -2229.2696 -2229.2696 12.109771 26.067513 11.862827 -1.6010277 -2229.2696 0 177100 -2229.2697 -2229.2697 5.5052495 14.549501 -7.5735582 9.5398061 -2229.2697 0 177200 -2229.2697 -2229.2697 -1.4349876 -1.6518149 -1.017113 -1.6360351 -2229.2697 0 177300 -2229.2697 -2229.2697 0.47235126 0.60106595 0.40214155 0.41384627 -2229.2697 0 177400 -2229.2697 -2229.2697 0.10100196 -0.080043263 0.34033253 0.042716616 -2229.2697 0 177500 -2229.2697 -2229.2697 0.52767912 0.20674922 0.58613824 0.7901499 -2229.2697 0 177600 -2229.2697 -2229.2697 0.107082 1.2545623 -0.31288908 -0.62042724 -2229.2697 0 177700 -2229.2697 -2229.2697 0.044542295 -0.13514706 0.4227979 -0.15402396 -2229.2697 0 177800 -2229.2697 -2229.2697 6.05424e-05 -5.0306554e-05 9.6886536e-05 0.00013504722 -2229.2697 0 177900 -2229.2697 -2229.2697 -5.6364122e-05 -7.3301364e-05 -4.7700549e-05 -4.8090452e-05 -2229.2697 0 177931 -2229.2697 -2229.2697 1.954126e-06 1.9220395e-06 1.8710784e-06 2.0692601e-06 -2229.2697 0 Loop time of 3.35325 on 1 procs for 1061 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 = -2229.24361977 -2229.26971018 -2229.26971018 Force two-norm initial, final = 9.43608 1.25382e-08 Force max component initial, final = 8.64868 6.82404e-09 Final line search alpha, max atom move = 1 6.82404e-09 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2868 | 2.2868 | 2.2868 | 0.0 | 68.20 Neigh | 0.59717 | 0.59717 | 0.59717 | 0.0 | 17.81 Comm | 0.11917 | 0.11917 | 0.11917 | 0.0 | 3.55 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.04 Other | | 0.3487 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 324 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177931 -2230.0021 -2230.0021 -1125.2739 785.34193 -1047.8943 -3113.2692 -2230.0021 0 178000 -2230.0392 -2230.0392 -37.445782 -31.129091 -49.89174 -31.316517 -2230.0392 0 178100 -2230.0403 -2230.0403 -0.11118463 0.9967815 -0.0051285555 -1.3252068 -2230.0403 0 178200 -2230.0403 -2230.0403 0.28881612 0.14119773 0.044591363 0.68065928 -2230.0403 0 178300 -2230.0403 -2230.0403 0.854953 0.010654214 1.7221923 0.83201245 -2230.0403 0 178400 -2230.0403 -2230.0403 0.050718779 -0.079997282 -0.041771855 0.27392548 -2230.0403 0 178500 -2230.0403 -2230.0403 0.070972349 -0.085983449 0.22313698 0.075763513 -2230.0403 0 178600 -2230.0403 -2230.0403 0.00874476 0.034875231 -0.015652276 0.0070113252 -2230.0403 0 178698 -2230.0403 -2230.0403 -0.00018327673 -0.0008506951 -0.00041807635 0.00071894125 -2230.0403 0 Loop time of 2.73472 on 1 procs for 767 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 = -2230.00211401 -2230.04029493 -2230.04029493 Force two-norm initial, final = 11.3363 4.01172e-06 Force max component initial, final = 10.2646 2.80382e-06 Final line search alpha, max atom move = 1 2.80382e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8429 | 1.8429 | 1.8429 | 0.0 | 67.39 Neigh | 0.61365 | 0.61365 | 0.61365 | 0.0 | 22.44 Comm | 0.076768 | 0.076768 | 0.076768 | 0.0 | 2.81 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.03 Other | | 0.2003 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 278 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178698 -2230.8407 -2230.8407 -1246.2865 954.00273 -1266.8758 -3425.9864 -2230.8407 0 178700 -2230.8434 -2230.8434 -339.55879 -465.78203 -442.0508 -110.84355 -2230.8434 0 178800 -2230.886 -2230.886 -128.02281 8.1872796 -167.69979 -224.55593 -2230.886 0 178900 -2230.8866 -2230.8866 -12.824577 -7.0705292 -18.991527 -12.411676 -2230.8866 0 179000 -2230.8866 -2230.8866 -3.1418766 1.5506769 -0.86669223 -10.109615 -2230.8866 0 179100 -2230.8866 -2230.8866 -0.62287445 -1.3054754 -0.098575361 -0.46457255 -2230.8866 0 179200 -2230.8866 -2230.8866 -0.878688 -1.6317085 -0.16840019 -0.8359553 -2230.8866 0 179300 -2230.8866 -2230.8866 0.19437359 1.874195 -0.58634464 -0.70472964 -2230.8866 0 179400 -2230.8866 -2230.8866 0.013986513 0.030754178 0.031202855 -0.019997495 -2230.8866 0 179500 -2230.8866 -2230.8866 0.12084227 0.10760243 0.1393889 0.11553547 -2230.8866 0 179600 -2230.8866 -2230.8866 0.00038316644 0.0066486653 0.0018333357 -0.0073325016 -2230.8866 0 179700 -2230.8866 -2230.8866 -0.036886775 -0.039007155 -0.050704178 -0.020948993 -2230.8866 0 179800 -2230.8866 -2230.8866 -0.004919557 -0.0051194424 -0.0033338746 -0.0063053541 -2230.8866 0 179872 -2230.8866 -2230.8866 -0.00040786142 -0.00016756874 -0.00052340949 -0.00053260604 -2230.8866 0 Loop time of 3.28895 on 1 procs for 1174 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 = -2230.84073609 -2230.88659664 -2230.88659664 Force two-norm initial, final = 12.6584 3.65574e-06 Force max component initial, final = 11.2929 1.75569e-06 Final line search alpha, max atom move = 1 1.75569e-06 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2219 | 2.2219 | 2.2219 | 0.0 | 67.56 Neigh | 0.61521 | 0.61521 | 0.61521 | 0.0 | 18.71 Comm | 0.14026 | 0.14026 | 0.14026 | 0.0 | 4.26 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Modify | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 0.04 Other | | 0.31 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 Neighbor list builds = 403 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179872 -2231.6603 -2231.6603 -1187.1747 1169.1872 -1447.6158 -3283.0956 -2231.6603 0 179900 -2231.6993 -2231.6993 178.62854 157.1524 626.2853 -247.55209 -2231.6993 0 180000 -2231.7029 -2231.7029 59.98213 144.64255 56.24054 -20.936705 -2231.7029 0 180100 -2231.7032 -2231.7032 -0.84817336 -1.0072917 -0.73159037 -0.80563799 -2231.7032 0 180200 -2231.7032 -2231.7032 -0.91912944 0.93410075 -1.4003828 -2.2911062 -2231.7032 0 180300 -2231.7032 -2231.7032 0.94081823 2.5128437 0.82038804 -0.51077704 -2231.7032 0 180400 -2231.7032 -2231.7032 0.008142204 0.061899242 -0.0043613068 -0.033111324 -2231.7032 0 180450 -2231.7032 -2231.7032 0.048637036 0.03661368 0.056666245 0.052631182 -2231.7032 0 Loop time of 1.90887 on 1 procs for 578 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 = -2231.66032933 -2231.70319383 -2231.70319383 Force two-norm initial, final = 12.6359 0.000310226 Force max component initial, final = 10.8191 0.000186716 Final line search alpha, max atom move = 1 0.000186716 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2695 | 1.2695 | 1.2695 | 0.0 | 66.51 Neigh | 0.47652 | 0.47652 | 0.47652 | 0.0 | 24.96 Comm | 0.057463 | 0.057463 | 0.057463 | 0.0 | 3.01 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.04 Other | | 0.1044 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 348 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180450 -2232.304 -2232.304 -898.40754 1367.5268 -1565.9836 -2496.7658 -2232.304 0 180500 -2232.3276 -2232.3276 -541.43532 -766.81697 -806.91073 -50.578244 -2232.3276 0 180600 -2232.3297 -2232.3297 -104.04122 -121.1131 -82.667611 -108.34293 -2232.3297 0 180700 -2232.33 -2232.33 -0.48929921 -0.93897111 -2.1099798 1.5810533 -2232.33 0 180800 -2232.33 -2232.33 -1.9869416 -3.3006747 -2.679 0.018849869 -2232.33 0 180900 -2232.33 -2232.33 -0.13710003 -0.17593429 -0.12126245 -0.11410334 -2232.33 0 181000 -2232.33 -2232.33 0.0084187495 0.015349684 -0.16157441 0.17148098 -2232.33 0 181100 -2232.33 -2232.33 -0.019446682 0.027079277 0.0099995866 -0.09541891 -2232.33 0 181200 -2232.33 -2232.33 -0.00032653126 -0.00023013034 -0.00057471205 -0.00017475139 -2232.33 0 181300 -2232.33 -2232.33 7.3591895e-07 9.943457e-07 7.4997324e-07 4.6343791e-07 -2232.33 0 181398 -2232.33 -2232.33 -3.3825108e-09 -3.4575653e-09 3.2070284e-09 -9.8969956e-09 -2232.33 0 Loop time of 3.03028 on 1 procs for 948 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 = -2232.30402239 -2232.3300337 -2232.3300337 Force two-norm initial, final = 10.8451 4.09898e-11 Force max component initial, final = 8.2258 3.26083e-11 Final line search alpha, max atom move = 1 3.26083e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1185 | 2.1185 | 2.1185 | 0.0 | 69.91 Neigh | 0.61288 | 0.61288 | 0.61288 | 0.0 | 20.23 Comm | 0.086766 | 0.086766 | 0.086766 | 0.0 | 2.86 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.03 Other | | 0.2109 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48560 ave 48560 max 48560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48560 Ave neighs/atom = 418.621 Neighbor list builds = 408 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181398 -2232.5649 -2232.5649 -333.30897 1558.0025 -1565.9295 -991.99986 -2232.5649 0 181400 -2232.5662 -2232.5662 -120.7454 -65.970586 -201.32267 -94.942957 -2232.5662 0 181500 -2232.5699 -2232.5699 1.4458778 -1.0804712 6.5100573 -1.0919526 -2232.5699 0 181600 -2232.57 -2232.57 -2.4167987 8.8509411 -2.2292913 -13.872046 -2232.57 0 181700 -2232.57 -2232.57 1.0498241 1.3191329 1.036742 0.79359746 -2232.57 0 181800 -2232.57 -2232.57 0.042707844 0.098502209 -0.063315685 0.092937007 -2232.57 0 181900 -2232.57 -2232.57 -0.096031261 -0.091825316 -0.0081332228 -0.18813524 -2232.57 0 182000 -2232.57 -2232.57 -0.0018282934 -0.0088449212 0.0039733239 -0.00061328293 -2232.57 0 182100 -2232.57 -2232.57 0.00042111021 0.00019040357 0.00063526481 0.00043766225 -2232.57 0 182173 -2232.57 -2232.57 -1.5207754e-07 -1.0414664e-07 -1.4776344e-07 -2.0432254e-07 -2232.57 0 Loop time of 2.42812 on 1 procs for 775 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.56485652 -2232.56995194 -2232.56995194 Force two-norm initial, final = 8.00673 6.73817e-09 Force max component initial, final = 5.15816 1.58779e-09 Final line search alpha, max atom move = 1 1.58779e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7408 | 1.7408 | 1.7408 | 0.0 | 71.70 Neigh | 0.27019 | 0.27019 | 0.27019 | 0.0 | 11.13 Comm | 0.084396 | 0.084396 | 0.084396 | 0.0 | 3.48 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.03 Other | | 0.3316 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 210 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182173 -2232.2463 -2232.2463 491.79297 1627.2821 -1436.6368 1284.7336 -2232.2463 0 182200 -2232.2529 -2232.2529 46.681745 79.554471 70.151842 -9.6610788 -2232.2529 0 182300 -2232.2535 -2232.2535 -92.409591 -113.18949 -15.699765 -148.33952 -2232.2535 0 182400 -2232.2535 -2232.2535 8.5132463 10.091561 10.843055 4.6051228 -2232.2535 0 182500 -2232.2535 -2232.2535 0.85796441 -0.69365743 1.5102837 1.757267 -2232.2535 0 182600 -2232.2535 -2232.2535 0.093495085 0.08749326 0.082346031 0.11064596 -2232.2535 0 182700 -2232.2535 -2232.2535 0.0084414063 -0.003034315 0.0021232796 0.026235254 -2232.2535 0 182762 -2232.2535 -2232.2535 0.00078054685 0.003317525 -0.0051403148 0.0041644303 -2232.2535 0 Loop time of 1.32014 on 1 procs for 589 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 = -2232.24632999 -2232.2535193 -2232.2535193 Force two-norm initial, final = 8.35714 5.08957e-05 Force max component initial, final = 5.35991 1.69362e-05 Final line search alpha, max atom move = 1 1.69362e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88527 | 0.88527 | 0.88527 | 0.0 | 67.06 Neigh | 0.29674 | 0.29674 | 0.29674 | 0.0 | 22.48 Comm | 0.041193 | 0.041193 | 0.041193 | 0.0 | 3.12 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.05 Other | | 0.09618 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 220 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182762 -2231.2761 -2231.2761 1480.7165 1558.7328 -1162.726 4046.1428 -2231.2761 0 182800 -2231.3291 -2231.3291 26.501979 118.61724 -31.283855 -7.8274529 -2231.3291 0 182900 -2231.3335 -2231.3335 -7.2335342 16.367126 -36.802002 -1.2657266 -2231.3335 0 183000 -2231.3339 -2231.3339 1.2983609 -5.3508256 -4.3732056 13.619114 -2231.3339 0 183100 -2231.3339 -2231.3339 -13.021539 -24.965401 -11.445181 -2.6540345 -2231.3339 0 183200 -2231.3339 -2231.3339 0.55605211 0.61210755 0.96650022 0.089548562 -2231.3339 0 183300 -2231.3339 -2231.3339 -0.31183105 -2.0583994 -0.14270228 1.2656085 -2231.3339 0 183400 -2231.3339 -2231.3339 0.010253086 0.19179438 -0.5072144 0.34617928 -2231.3339 0 183500 -2231.3339 -2231.3339 0.0036672122 0.015719806 0.0019100411 -0.0066282104 -2231.3339 0 183600 -2231.3339 -2231.3339 -0.00093523406 -0.0034128733 0.0019446985 -0.0013375273 -2231.3339 0 183617 -2231.3339 -2231.3339 6.172997e-05 -1.007232e-05 0.00022001203 -2.4749794e-05 -2231.3339 0 Loop time of 1.8193 on 1 procs for 855 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 = -2231.27606937 -2231.33391079 -2231.33391079 Force two-norm initial, final = 15.051 1.84461e-06 Force max component initial, final = 13.3283 7.25055e-07 Final line search alpha, max atom move = 1 7.25055e-07 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.13 | 1.13 | 1.13 | 0.0 | 62.11 Neigh | 0.4862 | 0.4862 | 0.4862 | 0.0 | 26.72 Comm | 0.072644 | 0.072644 | 0.072644 | 0.0 | 3.99 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.05 Other | | 0.1293 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 448 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183617 -2229.7817 -2229.7817 2320.7296 1305.6182 -830.2498 6486.8203 -2229.7817 0 183700 -2229.9211 -2229.9211 -803.39409 -485.54473 -1345.586 -579.05153 -2229.9211 0 183800 -2229.9225 -2229.9225 -5.7331989 17.68731 -20.432612 -14.454295 -2229.9225 0 183900 -2229.9227 -2229.9227 -0.791293 -0.86836737 -0.62095614 -0.8845555 -2229.9227 0 184000 -2229.9227 -2229.9227 0.49084406 1.0185188 -1.3058407 1.7598541 -2229.9227 0 184100 -2229.9227 -2229.9227 -0.10160334 0.31243973 -0.42417823 -0.19307151 -2229.9227 0 184200 -2229.9227 -2229.9227 0.21948206 1.2862923 -0.34073516 -0.28711096 -2229.9227 0 184273 -2229.9227 -2229.9227 -0.11769087 -0.15669285 -0.19073097 -0.0056487755 -2229.9227 0 Loop time of 2.05485 on 1 procs for 656 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 = -2229.78165337 -2229.92272682 -2229.92272682 Force two-norm initial, final = 22.4318 0.000839113 Force max component initial, final = 21.3739 0.000628776 Final line search alpha, max atom move = 1 0.000628776 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2765 | 1.2765 | 1.2765 | 0.0 | 62.12 Neigh | 0.49642 | 0.49642 | 0.49642 | 0.0 | 24.16 Comm | 0.13211 | 0.13211 | 0.13211 | 0.0 | 6.43 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.04 Other | | 0.1489 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 402 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184273 -2228.0101 -2228.0101 2906.5972 948.42773 -516.08576 8287.4497 -2228.0101 0 184300 -2228.2044 -2228.2044 -423.83137 -649.54244 -1126.5745 504.62284 -2228.2044 0 184400 -2228.2232 -2228.2232 16.52018 16.470299 175.41855 -142.32831 -2228.2232 0 184500 -2228.2251 -2228.2251 -20.361867 -30.073931 -11.624266 -19.387402 -2228.2251 0 184600 -2228.2251 -2228.2251 -7.4653919 -8.1740255 -5.2043722 -9.017778 -2228.2251 0 184700 -2228.2252 -2228.2252 1.7282738 2.8620405 4.4821025 -2.1593215 -2228.2252 0 184800 -2228.2252 -2228.2252 0.61106789 -1.4426076 1.2695972 2.0062141 -2228.2252 0 184900 -2228.2252 -2228.2252 0.063206905 -0.016528261 0.16603248 0.040116495 -2228.2252 0 185000 -2228.2252 -2228.2252 0.0018421482 -0.0054578077 0.0096391747 0.0013450778 -2228.2252 0 185100 -2228.2252 -2228.2252 -0.007181902 -0.038147275 0.00421575 0.012385819 -2228.2252 0 185159 -2228.2252 -2228.2252 0.012446203 0.018760849 0.007352414 0.011225347 -2228.2252 0 Loop time of 2.05029 on 1 procs for 886 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 = -2228.01010072 -2228.2251699 -2228.2251699 Force two-norm initial, final = 28.1209 7.66205e-05 Force max component initial, final = 27.3185 6.18814e-05 Final line search alpha, max atom move = 1 6.18814e-05 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.28 | 1.28 | 1.28 | 0.0 | 62.43 Neigh | 0.50777 | 0.50777 | 0.50777 | 0.0 | 24.77 Comm | 0.098988 | 0.098988 | 0.098988 | 0.0 | 4.83 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.05 Other | | 0.1624 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 408 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185159 -2226.1936 -2226.1936 3075.595 520.52045 -287.01504 8993.2797 -2226.1936 0 185200 -2226.4282 -2226.4282 -5.7346367 27.196478 56.669406 -101.06979 -2226.4282 0 185300 -2226.4394 -2226.4394 -34.018461 33.772826 -111.53162 -24.296592 -2226.4394 0 185400 -2226.4405 -2226.4405 2.0407492 -5.785333 -0.39081345 12.298394 -2226.4405 0 185500 -2226.4406 -2226.4406 0.228033 -0.47911289 -0.4394026 1.6026145 -2226.4406 0 185600 -2226.4406 -2226.4406 -4.5942904 -6.4580407 -2.9002448 -4.4245857 -2226.4406 0 185700 -2226.4406 -2226.4406 3.5335087 3.8422344 1.5838639 5.1744277 -2226.4406 0 185800 -2226.4406 -2226.4406 0.24658093 1.0043365 0.045934968 -0.31052865 -2226.4406 0 185900 -2226.4406 -2226.4406 0.34175456 0.64408418 0.089152773 0.29202672 -2226.4406 0 186000 -2226.4406 -2226.4406 -0.13256523 -0.18113544 -0.08202885 -0.1345314 -2226.4406 0 186100 -2226.4406 -2226.4406 -0.01649431 -0.011624909 -0.023453296 -0.014404725 -2226.4406 0 186200 -2226.4406 -2226.4406 -0.049772173 -0.049508383 -0.12294913 0.023140992 -2226.4406 0 186300 -2226.4406 -2226.4406 -0.0045837945 -0.020869813 -0.0018299615 0.0089483912 -2226.4406 0 186400 -2226.4406 -2226.4406 -0.00032971042 -0.00076640105 0.00033035998 -0.0005530902 -2226.4406 0 186461 -2226.4406 -2226.4406 1.5799735e-05 9.7122784e-05 -3.1222987e-05 -1.8500591e-05 -2226.4406 0 Loop time of 3.56125 on 1 procs for 1302 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 = -2226.19364834 -2226.44056634 -2226.44056634 Force two-norm initial, final = 30.3407 3.49607e-07 Force max component initial, final = 29.6612 3.20553e-07 Final line search alpha, max atom move = 1 3.20553e-07 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4458 | 2.4458 | 2.4458 | 0.0 | 68.68 Neigh | 0.65246 | 0.65246 | 0.65246 | 0.0 | 18.32 Comm | 0.14536 | 0.14536 | 0.14536 | 0.0 | 4.08 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.01 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.04 Other | | 0.3158 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 374 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186461 -2224.4724 -2224.4724 2988.5303 128.00674 -129.58766 8967.1718 -2224.4724 0 186500 -2224.6959 -2224.6959 333.65082 221.45747 30.656098 748.83888 -2224.6959 0 186600 -2224.7128 -2224.7128 3.8071952 1.3700952 8.1460116 1.9054787 -2224.7128 0 186700 -2224.7132 -2224.7132 0.80687085 3.6822384 7.4364044 -8.6980303 -2224.7132 0 186800 -2224.7132 -2224.7132 -1.5929681 -4.3141371 -0.89584036 0.43107306 -2224.7132 0 186900 -2224.7132 -2224.7132 1.0593479 -0.11072455 0.44734274 2.8414254 -2224.7132 0 187000 -2224.7132 -2224.7132 -1.8776299 -3.2123792 -0.19883227 -2.2216783 -2224.7132 0 187100 -2224.7132 -2224.7132 -0.2233221 0.070180047 -0.58268093 -0.15746542 -2224.7132 0 187200 -2224.7132 -2224.7132 0.0047769017 0.0033226499 0.0057401979 0.0052678573 -2224.7132 0 187210 -2224.7132 -2224.7132 -0.028522506 -0.033523632 -0.024874462 -0.027169423 -2224.7132 0 Loop time of 2.65346 on 1 procs for 749 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 = -2224.47239516 -2224.71324459 -2224.71324459 Force two-norm initial, final = 30.1962 0.000165497 Force max component initial, final = 29.5926 0.000110712 Final line search alpha, max atom move = 1 0.000110712 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7003 | 1.7003 | 1.7003 | 0.0 | 64.08 Neigh | 0.63188 | 0.63188 | 0.63188 | 0.0 | 23.81 Comm | 0.10026 | 0.10026 | 0.10026 | 0.0 | 3.78 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.010708 | 0.010708 | 0.010708 | 0.0 | 0.40 Other | | 0.2101 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 414 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187210 -2222.9156 -2222.9156 2791.6197 -70.63243 -35.454636 8480.9463 -2222.9156 0 187300 -2223.1252 -2223.1252 -123.82782 -283.71648 -131.64093 43.873961 -2223.1252 0 187400 -2223.1271 -2223.1271 7.9607679 26.384599 -5.8625072 3.3602116 -2223.1271 0 187500 -2223.1273 -2223.1273 4.4850182 -2.9933067 10.75302 5.6953407 -2223.1273 0 187600 -2223.1273 -2223.1273 -0.92174915 -0.65396354 -1.534119 -0.5771649 -2223.1273 0 187700 -2223.1273 -2223.1273 1.1929803 0.19721423 1.6372822 1.7444444 -2223.1273 0 187800 -2223.1273 -2223.1273 -0.071017795 0.51662264 0.21294463 -0.94262065 -2223.1273 0 187900 -2223.1273 -2223.1273 -0.0067721849 -0.0069615624 -0.049179471 0.035824479 -2223.1273 0 188000 -2223.1273 -2223.1273 0.00028904595 0.0074789385 -0.0045466291 -0.0020651715 -2223.1273 0 188100 -2223.1273 -2223.1273 -6.3824274e-06 -0.00013070595 0.00016341781 -5.1859147e-05 -2223.1273 0 188200 -2223.1273 -2223.1273 -2.2490745e-07 -1.9458129e-07 1.3942577e-07 -6.1956682e-07 -2223.1273 0 188295 -2223.1273 -2223.1273 5.2218348e-07 4.7932575e-07 4.9870838e-07 5.8851633e-07 -2223.1273 0 Loop time of 3.11878 on 1 procs for 1085 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 = -2222.91562056 -2223.12729517 -2223.12729517 Force two-norm initial, final = 28.5502 3.02486e-09 Force max component initial, final = 28.005 1.94327e-09 Final line search alpha, max atom move = 1 1.94327e-09 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.248 | 2.248 | 2.248 | 0.0 | 72.08 Neigh | 0.45898 | 0.45898 | 0.45898 | 0.0 | 14.72 Comm | 0.12503 | 0.12503 | 0.12503 | 0.0 | 4.01 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.04 Other | | 0.2853 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 376 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188295 -2221.5478 -2221.5478 2490.9021 -230.27281 5.5766828 7697.4024 -2221.5478 0 188300 -2221.643 -2221.643 -8563.336 -10045.6 -10441.987 -5202.4207 -2221.643 0 188400 -2221.7202 -2221.7202 -77.402392 103.73275 -256.46533 -79.474592 -2221.7202 0 188500 -2221.7212 -2221.7212 -6.3798196 -6.9605195 -5.3920914 -6.786848 -2221.7212 0 188600 -2221.7212 -2221.7212 2.7265641 1.1901524 -2.6396342 9.629174 -2221.7212 0 188700 -2221.7212 -2221.7212 0.041958189 -0.03261032 -0.57785494 0.73633983 -2221.7212 0 188800 -2221.7212 -2221.7212 -0.1669591 -0.1385015 -0.26725353 -0.095122271 -2221.7212 0 188900 -2221.7212 -2221.7212 0.17088863 0.063852533 -0.11969265 0.56850601 -2221.7212 0 189000 -2221.7212 -2221.7212 0.0023169845 0.0012565793 0.00041554443 0.0052788296 -2221.7212 0 189100 -2221.7212 -2221.7212 -0.008220628 -0.0067579102 -0.017857311 -4.6662253e-05 -2221.7212 0 189200 -2221.7212 -2221.7212 0.00060322906 -0.0026590074 0.00086539004 0.0036033045 -2221.7212 0 189300 -2221.7212 -2221.7212 8.2538525e-07 1.4638045e-06 1.2884522e-06 -2.7610101e-07 -2221.7212 0 189315 -2221.7212 -2221.7212 1.9893447e-06 7.2463582e-07 2.7026104e-06 2.540788e-06 -2221.7212 0 Loop time of 2.71314 on 1 procs for 1020 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 = -2221.54783122 -2221.72123904 -2221.72123904 Force two-norm initial, final = 25.9192 1.50715e-08 Force max component initial, final = 25.4326 8.93393e-09 Final line search alpha, max atom move = 1 8.93393e-09 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7634 | 1.7634 | 1.7634 | 0.0 | 65.00 Neigh | 0.63638 | 0.63638 | 0.63638 | 0.0 | 23.46 Comm | 0.084554 | 0.084554 | 0.084554 | 0.0 | 3.12 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.04 Other | | 0.2273 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 446 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189315 -2220.3776 -2220.3776 2160.6814 -291.38189 40.329927 6733.096 -2220.3776 0 189400 -2220.5087 -2220.5087 21.384999 10.535871 83.137813 -29.518686 -2220.5087 0 189500 -2220.5105 -2220.5105 -42.57464 -9.8285576 -45.616521 -72.278842 -2220.5105 0 189600 -2220.5105 -2220.5105 9.8554117 13.140955 10.505191 5.9200892 -2220.5105 0 189700 -2220.5106 -2220.5106 0.86875278 0.68863237 1.1144094 0.80321655 -2220.5106 0 189800 -2220.5106 -2220.5106 0.3117527 0.34397699 0.49852079 0.092760312 -2220.5106 0 189900 -2220.5106 -2220.5106 -0.0094158371 -0.23516262 0.037577927 0.16933719 -2220.5106 0 190000 -2220.5106 -2220.5106 -0.089506355 0.0047879792 -0.045399839 -0.22790721 -2220.5106 0 190100 -2220.5106 -2220.5106 0.026057728 0.026305568 -0.0010345025 0.052902119 -2220.5106 0 190200 -2220.5106 -2220.5106 0.076630748 0.0068485971 0.13502249 0.088021152 -2220.5106 0 190205 -2220.5106 -2220.5106 -0.01239163 0.041179419 -0.034585379 -0.043768929 -2220.5106 0 Loop time of 2.80279 on 1 procs for 890 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 = -2220.37756891 -2220.5105576 -2220.5105576 Force two-norm initial, final = 22.6848 0.000273877 Force max component initial, final = 22.2587 0.000144693 Final line search alpha, max atom move = 1 0.000144693 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7355 | 1.7355 | 1.7355 | 0.0 | 61.92 Neigh | 0.70293 | 0.70293 | 0.70293 | 0.0 | 25.08 Comm | 0.106 | 0.106 | 0.106 | 0.0 | 3.78 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.04 Other | | 0.2571 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 364 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190205 -2219.3956 -2219.3956 1779.6048 -372.7194 26.005514 5685.5282 -2219.3956 0 190300 -2219.4897 -2219.4897 -127.1746 -36.144055 -189.44899 -155.93076 -2219.4897 0 190400 -2219.4919 -2219.4919 -5.3204721 -9.2136663 0.72671765 -7.4744676 -2219.4919 0 190500 -2219.492 -2219.492 1.8073766 -3.3856479 6.3051963 2.5025815 -2219.492 0 190600 -2219.492 -2219.492 0.50694787 -0.67190829 0.051640871 2.141111 -2219.492 0 190700 -2219.492 -2219.492 0.46864637 -0.042907806 1.2283645 0.2204824 -2219.492 0 190800 -2219.492 -2219.492 -0.034234384 -0.078512715 -0.013572349 -0.010618088 -2219.492 0 190900 -2219.492 -2219.492 -0.026176776 -0.052496956 -0.016501849 -0.0095315238 -2219.492 0 191000 -2219.492 -2219.492 0.00044013791 0.00025879399 -0.00089784013 0.0019594599 -2219.492 0 191100 -2219.492 -2219.492 -0.00020125404 -0.0029238752 0.0018419087 0.00047820442 -2219.492 0 191200 -2219.492 -2219.492 1.884153e-06 3.0828401e-05 -2.1709438e-05 -3.4665041e-06 -2219.492 0 191300 -2219.492 -2219.492 -3.4468075e-07 8.2141979e-08 -6.8065594e-07 -4.3552828e-07 -2219.492 0 191362 -2219.492 -2219.492 -2.364062e-07 -5.7297784e-07 4.993653e-07 -6.3560605e-07 -2219.492 0 Loop time of 2.42516 on 1 procs for 1157 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 = -2219.39563022 -2219.49196803 -2219.49196803 Force two-norm initial, final = 19.1821 3.29352e-09 Force max component initial, final = 18.8048 2.10226e-09 Final line search alpha, max atom move = 1 2.10226e-09 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6547 | 1.6547 | 1.6547 | 0.0 | 68.23 Neigh | 0.45936 | 0.45936 | 0.45936 | 0.0 | 18.94 Comm | 0.078578 | 0.078578 | 0.078578 | 0.0 | 3.24 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.05 Other | | 0.2311 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 354 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191362 -2218.5934 -2218.5934 1452.3676 -353.28669 33.163174 4677.2264 -2218.5934 0 191400 -2218.6539 -2218.6539 19.345391 -113.84216 5.5423322 166.336 -2218.6539 0 191500 -2218.6592 -2218.6592 108.44049 242.03476 -20.497444 103.78415 -2218.6592 0 191600 -2218.6593 -2218.6593 -0.46423434 -3.1755479 5.0145277 -3.2316828 -2218.6593 0 191700 -2218.6593 -2218.6593 0.1286857 0.2038801 0.32757664 -0.14539966 -2218.6593 0 191800 -2218.6593 -2218.6593 0.01197683 0.43845405 -0.52809389 0.12557033 -2218.6593 0 191900 -2218.6593 -2218.6593 -0.0087305418 -0.025116148 -0.0013035885 0.0002281108 -2218.6593 0 192000 -2218.6593 -2218.6593 -0.021739283 0.033874815 -0.037526094 -0.061566571 -2218.6593 0 192100 -2218.6593 -2218.6593 0.0042023456 0.041850141 0.018583184 -0.047826289 -2218.6593 0 192200 -2218.6593 -2218.6593 0.025042058 0.023022984 0.0099366077 0.042166582 -2218.6593 0 192225 -2218.6593 -2218.6593 -0.0020961029 -0.0021562582 -0.007513245 0.0033811945 -2218.6593 0 Loop time of 1.69714 on 1 procs for 863 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 = -2218.59342607 -2218.65930952 -2218.65930952 Force two-norm initial, final = 15.7924 3.03141e-05 Force max component initial, final = 15.4765 2.48685e-05 Final line search alpha, max atom move = 1 2.48685e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1356 | 1.1356 | 1.1356 | 0.0 | 66.91 Neigh | 0.3531 | 0.3531 | 0.3531 | 0.0 | 20.81 Comm | 0.078629 | 0.078629 | 0.078629 | 0.0 | 4.63 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.05 Other | | 0.1287 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 303 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192225 -2217.9613 -2217.9613 1141.1037 -314.31862 39.120314 3698.5093 -2217.9613 0 192300 -2218.0018 -2218.0018 -67.633464 -43.432989 -158.53298 -0.93441872 -2218.0018 0 192400 -2218.003 -2218.003 0.81693071 8.4397938 1.2570352 -7.2460368 -2218.003 0 192500 -2218.003 -2218.003 -7.3949142 0.45226608 -30.936815 8.2998067 -2218.003 0 192600 -2218.003 -2218.003 0.14371333 -1.0227262 0.11845321 1.335413 -2218.003 0 192700 -2218.003 -2218.003 0.16816281 0.019095387 0.17375467 0.31163837 -2218.003 0 192800 -2218.003 -2218.003 0.0066883326 0.0035291893 0.017631561 -0.0010957529 -2218.003 0 192900 -2218.003 -2218.003 0.00062082586 -0.00043576334 0.0048238232 -0.0025255823 -2218.003 0 193000 -2218.003 -2218.003 4.7192914e-06 7.2100878e-05 6.5964565e-05 -0.00012390757 -2218.003 0 193100 -2218.003 -2218.003 8.3493933e-07 2.4265714e-07 1.6624799e-06 5.9968098e-07 -2218.003 0 193200 -2218.003 -2218.003 -7.0454852e-07 3.7758387e-08 -8.676459e-07 -1.283758e-06 -2218.003 0 193252 -2218.003 -2218.003 1.8432808e-08 2.89177e-09 3.5876056e-08 1.6530598e-08 -2218.003 0 Loop time of 3.01144 on 1 procs for 1027 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 = -2217.96133378 -2218.00301316 -2218.00301316 Force two-norm initial, final = 12.4976 1.39375e-10 Force max component initial, final = 12.2424 1.18783e-10 Final line search alpha, max atom move = 1 1.18783e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0684 | 2.0684 | 2.0684 | 0.0 | 68.69 Neigh | 0.57922 | 0.57922 | 0.57922 | 0.0 | 19.23 Comm | 0.10857 | 0.10857 | 0.10857 | 0.0 | 3.61 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.017253 | 0.017253 | 0.017253 | 0.0 | 0.57 Other | | 0.2377 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 323 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193252 -2217.4918 -2217.4918 840.16516 -240.59686 31.935354 2729.157 -2217.4918 0 193300 -2217.514 -2217.514 -145.32231 -425.77223 -130.87981 120.6851 -2217.514 0 193400 -2217.515 -2217.515 1.5800934 -61.595585 46.146575 20.18929 -2217.515 0 193500 -2217.5151 -2217.5151 1.1796482 0.90325028 2.6753976 -0.039703438 -2217.5151 0 193600 -2217.5151 -2217.5151 -5.735034 -1.0599978 -8.8865771 -7.2585273 -2217.5151 0 193700 -2217.5151 -2217.5151 -1.7246973 -9.7648894 -2.1886325 6.77943 -2217.5151 0 193800 -2217.5151 -2217.5151 -0.30148395 -0.43970705 -0.086071354 -0.37867345 -2217.5151 0 193900 -2217.5151 -2217.5151 -0.032647634 -0.06183359 0.07427533 -0.11038464 -2217.5151 0 194000 -2217.5151 -2217.5151 -0.00015333353 0.0019060421 -0.0025894258 0.00022338316 -2217.5151 0 194100 -2217.5151 -2217.5151 7.3202682e-08 8.3751454e-08 3.3696007e-07 -2.0110348e-07 -2217.5151 0 194200 -2217.5151 -2217.5151 1.89543e-07 -1.7253594e-07 4.949925e-07 2.4617245e-07 -2217.5151 0 194229 -2217.5151 -2217.5151 1.0123804e-08 4.1450401e-08 4.3136421e-08 -5.4215409e-08 -2217.5151 0 Loop time of 2.53542 on 1 procs for 977 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 = -2217.49176511 -2217.51507127 -2217.51507127 Force two-norm initial, final = 9.22713 3.18226e-10 Force max component initial, final = 9.03632 1.7951e-10 Final line search alpha, max atom move = 1 1.7951e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7267 | 1.7267 | 1.7267 | 0.0 | 68.10 Neigh | 0.44314 | 0.44314 | 0.44314 | 0.0 | 17.48 Comm | 0.090596 | 0.090596 | 0.090596 | 0.0 | 3.57 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.04 Other | | 0.2736 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 328 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194229 -2217.1781 -2217.1781 548.59737 -188.62546 9.1719402 1825.2456 -2217.1781 0 194300 -2217.1881 -2217.1881 -15.373638 27.662998 -48.337581 -25.446332 -2217.1881 0 194400 -2217.1885 -2217.1885 -79.303528 -128.67814 44.760596 -153.99304 -2217.1885 0 194500 -2217.1886 -2217.1886 0.21965261 1.0940806 1.3678736 -1.8029964 -2217.1886 0 194600 -2217.1886 -2217.1886 -0.18185611 0.053550885 0.010206275 -0.60932548 -2217.1886 0 194700 -2217.1886 -2217.1886 -0.17642283 0.071757231 -0.32968122 -0.27134449 -2217.1886 0 194800 -2217.1886 -2217.1886 0.06114866 0.027544928 0.08549605 0.070405002 -2217.1886 0 194900 -2217.1886 -2217.1886 -0.1152006 -0.14009047 -0.094561829 -0.1109495 -2217.1886 0 194963 -2217.1886 -2217.1886 0.0096732439 0.0030885385 0.016086346 0.009844847 -2217.1886 0 Loop time of 2.61177 on 1 procs for 734 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 = -2217.17809604 -2217.1885824 -2217.1885824 Force two-norm initial, final = 6.17866 6.3939e-05 Force max component initial, final = 6.04478 5.32812e-05 Final line search alpha, max atom move = 1 5.32812e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8396 | 1.8396 | 1.8396 | 0.0 | 70.44 Neigh | 0.48571 | 0.48571 | 0.48571 | 0.0 | 18.60 Comm | 0.082952 | 0.082952 | 0.082952 | 0.0 | 3.18 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.03 Other | | 0.2025 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 254 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194963 -2217.0153 -2217.0153 286.37014 -69.309584 -3.6867088 932.10671 -2217.0153 0 195000 -2217.0179 -2217.0179 -72.928296 -23.3378 -101.39465 -94.052433 -2217.0179 0 195100 -2217.0182 -2217.0182 6.2458351 11.971848 -4.134885 10.900542 -2217.0182 0 195200 -2217.0182 -2217.0182 0.092098718 0.40437559 1.7556623 -1.8837417 -2217.0182 0 195300 -2217.0182 -2217.0182 0.21929667 0.54913292 0.28318006 -0.17442295 -2217.0182 0 195400 -2217.0182 -2217.0182 -0.050081053 -0.045839571 -0.1003722 -0.0040313895 -2217.0182 0 195500 -2217.0182 -2217.0182 -0.01779815 -0.00013196663 -0.046103579 -0.0071589058 -2217.0182 0 195515 -2217.0182 -2217.0182 0.0040566842 -0.03469893 0.024682317 0.022186666 -2217.0182 0 Loop time of 1.90912 on 1 procs for 552 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 = -2217.01533393 -2217.01817432 -2217.01817432 Force two-norm initial, final = 3.14903 0.000173357 Force max component initial, final = 3.08737 0.000114941 Final line search alpha, max atom move = 1 0.000114941 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1767 | 1.1767 | 1.1767 | 0.0 | 61.64 Neigh | 0.4651 | 0.4651 | 0.4651 | 0.0 | 24.36 Comm | 0.093952 | 0.093952 | 0.093952 | 0.0 | 4.92 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.03 Other | | 0.1725 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 222 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195515 -2217.0021 -2217.0021 44.356847 22.884338 9.4582778 100.72792 -2217.0021 0 195600 -2217.0021 -2217.0021 -0.36812403 1.2025897 -1.2437947 -1.0631672 -2217.0021 0 195700 -2217.0021 -2217.0021 -0.13766402 -0.17255368 -0.11799895 -0.12243944 -2217.0021 0 195800 -2217.0021 -2217.0021 -0.13771181 -0.26713616 -0.27839235 0.13239308 -2217.0021 0 195831 -2217.0021 -2217.0021 0.17700355 0.13754013 0.35448874 0.03898179 -2217.0021 0 Loop time of 0.987283 on 1 procs for 316 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 = -2217.00205439 -2217.00208538 -2217.00208538 Force two-norm initial, final = 0.348447 0.00127971 Force max component initial, final = 0.333661 0.00117426 Final line search alpha, max atom move = 1 0.00117426 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76615 | 0.76615 | 0.76615 | 0.0 | 77.60 Neigh | 0.12224 | 0.12224 | 0.12224 | 0.0 | 12.38 Comm | 0.034956 | 0.034956 | 0.034956 | 0.0 | 3.54 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.03 Other | | 0.06352 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195831 -2217.1377 -2217.1377 -217.31287 59.783322 6.2497345 -717.97167 -2217.1377 0 195900 -2217.1394 -2217.1394 -38.692872 -31.296978 -77.979266 -6.8023705 -2217.1394 0 196000 -2217.1394 -2217.1394 -0.9046495 0.041195865 -2.9069032 0.15175879 -2217.1394 0 196100 -2217.1394 -2217.1394 0.10036537 0.13859781 0.1230085 0.039489806 -2217.1394 0 196200 -2217.1394 -2217.1394 0.31768686 0.60237907 -0.65863851 1.00932 -2217.1394 0 196300 -2217.1394 -2217.1394 0.021684055 0.21947644 0.065863409 -0.22028768 -2217.1394 0 196339 -2217.1394 -2217.1394 -0.040899771 -0.0072391822 0.067188801 -0.18264893 -2217.1394 0 Loop time of 1.08703 on 1 procs for 508 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 = -2217.13766626 -2217.13944262 -2217.13944262 Force two-norm initial, final = 2.42831 0.000667831 Force max component initial, final = 2.37831 0.00060503 Final line search alpha, max atom move = 1 0.00060503 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67863 | 0.67863 | 0.67863 | 0.0 | 62.43 Neigh | 0.27269 | 0.27269 | 0.27269 | 0.0 | 25.09 Comm | 0.037132 | 0.037132 | 0.037132 | 0.0 | 3.42 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.05 Other | | 0.09793 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 218 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196339 -2217.4233 -2217.4233 -474.27186 150.43248 -19.122621 -1554.1254 -2217.4233 0 196400 -2217.431 -2217.431 -1.2498313 -24.398634 -9.146184 29.795324 -2217.431 0 196500 -2217.4315 -2217.4315 2.2451961 3.8634384 0.54823848 2.3239114 -2217.4315 0 196600 -2217.4315 -2217.4315 2.9995453 6.9781774 3.3593435 -1.3388851 -2217.4315 0 196700 -2217.4315 -2217.4315 0.03196496 -0.15375278 0.36423728 -0.11458962 -2217.4315 0 196800 -2217.4315 -2217.4315 0.087156051 -0.014045854 0.21174808 0.063765929 -2217.4315 0 196900 -2217.4315 -2217.4315 0.041097405 0.05133007 0.066084414 0.0058777312 -2217.4315 0 197000 -2217.4315 -2217.4315 0.15505744 0.35429469 -0.022417472 0.13329509 -2217.4315 0 197012 -2217.4315 -2217.4315 0.12393328 0.12393856 -0.0027305298 0.25059181 -2217.4315 0 Loop time of 1.6951 on 1 procs for 673 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 = -2217.42331788 -2217.43145452 -2217.43145452 Force two-norm initial, final = 5.25756 0.00101879 Force max component initial, final = 5.14779 0.000830042 Final line search alpha, max atom move = 1 0.000830042 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0816 | 1.0816 | 1.0816 | 0.0 | 63.81 Neigh | 0.36937 | 0.36937 | 0.36937 | 0.0 | 21.79 Comm | 0.072709 | 0.072709 | 0.072709 | 0.0 | 4.29 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.04 Other | | 0.1705 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 232 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197012 -2217.8634 -2217.8634 -734.25673 181.74868 -29.467419 -2355.0515 -2217.8634 0 197100 -2217.8822 -2217.8822 6.4590423 3.5562036 4.6004933 11.22043 -2217.8822 0 197200 -2217.8825 -2217.8825 4.8022218 16.196925 7.5835375 -9.3737967 -2217.8825 0 197300 -2217.8825 -2217.8825 -2.2700571 -3.5792298 -1.986438 -1.2445034 -2217.8825 0 197400 -2217.8825 -2217.8825 2.0623665 2.9824851 2.8617571 0.34285733 -2217.8825 0 197500 -2217.8825 -2217.8825 -0.21974854 -0.023136427 -0.37501177 -0.2610974 -2217.8825 0 197600 -2217.8825 -2217.8825 0.003302542 0.10362759 -0.16300354 0.069283577 -2217.8825 0 197700 -2217.8825 -2217.8825 -0.097309944 -0.13948941 -0.03194533 -0.12049509 -2217.8825 0 197800 -2217.8825 -2217.8825 0.067072626 0.10796394 -0.043254769 0.13650871 -2217.8825 0 197900 -2217.8825 -2217.8825 0.0021122351 0.020283368 0.006301483 -0.020248146 -2217.8825 0 198000 -2217.8825 -2217.8825 0.0054971403 0.0064661079 0.0051007032 0.0049246098 -2217.8825 0 198100 -2217.8825 -2217.8825 0.00031878975 -6.8549492e-05 0.00071067825 0.0003142405 -2217.8825 0 198200 -2217.8825 -2217.8825 8.9611836e-06 5.4191016e-07 1.5338635e-05 1.1003006e-05 -2217.8825 0 198300 -2217.8825 -2217.8825 -6.93521e-08 -2.3049952e-07 3.9882732e-07 -3.763841e-07 -2217.8825 0 198333 -2217.8825 -2217.8825 4.0248966e-08 5.618925e-08 4.9604115e-09 5.9597236e-08 -2217.8825 0 Loop time of 3.39078 on 1 procs for 1321 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 = -2217.86344622 -2217.88254883 -2217.88254883 Force two-norm initial, final = 7.95393 4.41121e-10 Force max component initial, final = 7.79969 1.97378e-10 Final line search alpha, max atom move = 1 1.97378e-10 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5913 | 2.5913 | 2.5913 | 0.0 | 76.42 Neigh | 0.41616 | 0.41616 | 0.41616 | 0.0 | 12.27 Comm | 0.12425 | 0.12425 | 0.12425 | 0.0 | 3.66 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Modify | 0.0014448 | 0.0014448 | 0.0014448 | 0.0 | 0.04 Other | | 0.2573 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 320 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198333 -2218.4657 -2218.4657 -951.57019 274.77473 -18.783821 -3110.7015 -2218.4657 0 198400 -2218.4991 -2218.4991 123.21287 202.23674 -2.7032902 170.10518 -2218.4991 0 198500 -2218.5 -2218.5 -11.968499 -2.9044634 -9.0488613 -23.952171 -2218.5 0 198600 -2218.5001 -2218.5001 2.3997027 2.5835216 0.83235859 3.7832279 -2218.5001 0 198700 -2218.5001 -2218.5001 -2.3481206 -3.3527323 -2.195605 -1.4960246 -2218.5001 0 198800 -2218.5001 -2218.5001 0.97131824 0.37535236 1.3630451 1.1755572 -2218.5001 0 198900 -2218.5001 -2218.5001 0.0039727178 -0.013765671 -0.011733557 0.037417381 -2218.5001 0 198973 -2218.5001 -2218.5001 -0.0090901663 -0.0042234173 -0.011741874 -0.011305208 -2218.5001 0 Loop time of 2.55678 on 1 procs for 640 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 = -2218.46570116 -2218.50008347 -2218.50008347 Force two-norm initial, final = 10.5173 0.000111889 Force max component initial, final = 10.3002 3.88703e-05 Final line search alpha, max atom move = 1 3.88703e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5568 | 1.5568 | 1.5568 | 0.0 | 60.89 Neigh | 0.61025 | 0.61025 | 0.61025 | 0.0 | 23.87 Comm | 0.16067 | 0.16067 | 0.16067 | 0.0 | 6.28 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.03 Other | | 0.2281 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 296 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198973 -2219.2375 -2219.2375 -1223.8767 277.60858 -45.785288 -3903.4535 -2219.2375 0 199000 -2219.2859 -2219.2859 -130.2775 -49.803257 -72.238647 -268.79059 -2219.2859 0 199100 -2219.2921 -2219.2921 -73.857922 -164.96514 61.304605 -117.91323 -2219.2921 0 199200 -2219.2924 -2219.2924 -4.2765479 2.5906304 -9.3595137 -6.0607604 -2219.2924 0 199300 -2219.2924 -2219.2924 -0.22982366 -0.1770481 -0.57584285 0.063419954 -2219.2924 0 199400 -2219.2924 -2219.2924 -4.6130674 -9.9443402 -2.0768866 -1.8179755 -2219.2924 0 199500 -2219.2924 -2219.2924 0.093133151 0.10188241 -0.12084996 0.298367 -2219.2924 0 199600 -2219.2924 -2219.2924 -0.041895592 -0.042514716 -0.037388314 -0.045783745 -2219.2924 0 199700 -2219.2924 -2219.2924 -2.5531646e-05 0.00051487111 -0.00050211362 -8.9352431e-05 -2219.2924 0 199800 -2219.2924 -2219.2924 -7.7634331e-08 9.0073519e-08 -2.1442728e-07 -1.0854923e-07 -2219.2924 0 199884 -2219.2924 -2219.2924 6.0641254e-07 3.9671126e-07 5.9444315e-07 8.280832e-07 -2219.2924 0 Loop time of 2.55977 on 1 procs for 911 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 = -2219.23752902 -2219.29244499 -2219.29244499 Force two-norm initial, final = 13.1778 3.62345e-09 Force max component initial, final = 12.9216 2.7412e-09 Final line search alpha, max atom move = 1 2.7412e-09 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5879 | 1.5879 | 1.5879 | 0.0 | 62.03 Neigh | 0.69783 | 0.69783 | 0.69783 | 0.0 | 27.26 Comm | 0.10795 | 0.10795 | 0.10795 | 0.0 | 4.22 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.04 Other | | 0.1648 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 350 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199884 -2220.1877 -2220.1877 -1480.1049 280.47199 -44.193744 -4676.5928 -2220.1877 0 199900 -2220.2559 -2220.2559 66.91627 -121.96119 11.983654 310.72635 -2220.2559 0 200000 -2220.2672 -2220.2672 -23.656582 -72.897915 -25.974224 27.902393 -2220.2672 0 200100 -2220.2679 -2220.2679 -0.11184183 -0.91677489 -1.7431318 2.3243812 -2220.2679 0 200200 -2220.2679 -2220.2679 -0.59557743 -0.16452451 -0.93696209 -0.68524569 -2220.2679 0 200300 -2220.2679 -2220.2679 -0.30927071 0.1766923 -0.33982819 -0.76467624 -2220.2679 0 200400 -2220.2679 -2220.2679 0.12998691 0.16473952 -0.36965169 0.59487291 -2220.2679 0 200500 -2220.2679 -2220.2679 -0.14821532 -0.090699121 -0.29359166 -0.060355188 -2220.2679 0 200600 -2220.2679 -2220.2679 -0.016542762 -0.0076830765 -0.034294986 -0.0076502229 -2220.2679 0 200700 -2220.2679 -2220.2679 0.010260058 0.0086459617 0.00026723867 0.021866973 -2220.2679 0 200800 -2220.2679 -2220.2679 -0.00014516021 -0.00015245278 -0.00023558499 -4.744286e-05 -2220.2679 0 200828 -2220.2679 -2220.2679 -3.2551247e-05 -1.7150998e-05 -5.6503211e-05 -2.3999532e-05 -2220.2679 0 Loop time of 2.34479 on 1 procs for 944 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 = -2220.18768043 -2220.26793582 -2220.26793582 Force two-norm initial, final = 15.7736 2.82634e-07 Force max component initial, final = 15.4757 1.86911e-07 Final line search alpha, max atom move = 1 1.86911e-07 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5808 | 1.5808 | 1.5808 | 0.0 | 67.42 Neigh | 0.41195 | 0.41195 | 0.41195 | 0.0 | 17.57 Comm | 0.081503 | 0.081503 | 0.081503 | 0.0 | 3.48 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.04 Other | | 0.2692 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 360 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200828 -2221.3246 -2221.3246 -1729.3036 257.85808 -39.403409 -5406.3655 -2221.3246 0 200900 -2221.4324 -2221.4324 39.484083 -50.967381 317.15795 -147.73832 -2221.4324 0 201000 -2221.4343 -2221.4343 83.045207 95.586478 76.223705 77.325438 -2221.4343 0 201100 -2221.4343 -2221.4343 -9.4234181 8.9745776 -12.771663 -24.473169 -2221.4343 0 201200 -2221.4343 -2221.4343 -4.8858693 -2.2063037 2.7349541 -15.186258 -2221.4343 0 201300 -2221.4343 -2221.4343 0.16747321 -0.20007477 0.35144491 0.3510495 -2221.4343 0 201385 -2221.4343 -2221.4343 -0.1071586 -0.047014235 -0.14758603 -0.12687553 -2221.4343 0 Loop time of 1.7061 on 1 procs for 557 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.32463556 -2221.43432502 -2221.43432502 Force two-norm initial, final = 18.222 0.000968495 Force max component initial, final = 17.8832 0.00048798 Final line search alpha, max atom move = 1 0.00048798 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0388 | 1.0388 | 1.0388 | 0.0 | 60.89 Neigh | 0.50186 | 0.50186 | 0.50186 | 0.0 | 29.42 Comm | 0.078473 | 0.078473 | 0.078473 | 0.0 | 4.60 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.04 Other | | 0.08624 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 397 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201385 -2222.6519 -2222.6519 -1963.8769 200.79023 -13.048873 -6079.3721 -2222.6519 0 201400 -2222.7688 -2222.7688 -165.41909 -2080.8799 1788.8293 -204.20669 -2222.7688 0 201500 -2222.7934 -2222.7934 28.434993 -107.01083 67.302745 125.01306 -2222.7934 0 201600 -2222.7945 -2222.7945 -4.3497167 -4.1793141 -6.2496152 -2.6202208 -2222.7945 0 201700 -2222.7945 -2222.7945 2.4286566 4.0244869 2.4372819 0.82420102 -2222.7945 0 201800 -2222.7945 -2222.7945 -1.7704616 -2.4783816 -0.33674387 -2.4962594 -2222.7945 0 201900 -2222.7945 -2222.7945 -0.59098636 -0.95129677 -0.2703168 -0.5513455 -2222.7945 0 202000 -2222.7945 -2222.7945 0.28369942 0.32088262 0.22631733 0.30389831 -2222.7945 0 202100 -2222.7945 -2222.7945 0.13225493 0.068954771 0.44695457 -0.11914455 -2222.7945 0 202200 -2222.7945 -2222.7945 0.00037580814 -0.00051747522 0.0025965335 -0.00095163387 -2222.7945 0 202300 -2222.7945 -2222.7945 0.00042930564 0.00057485642 0.00033931527 0.00037374522 -2222.7945 0 202400 -2222.7945 -2222.7945 1.3991438e-06 -7.9072587e-06 6.3906597e-06 5.7140305e-06 -2222.7945 0 202404 -2222.7945 -2222.7945 5.2931206e-06 9.6172831e-06 7.7141214e-06 -1.4520428e-06 -2222.7945 0 Loop time of 2.41465 on 1 procs for 1019 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 = -2222.65190466 -2222.79450356 -2222.79450356 Force two-norm initial, final = 20.4771 4.10526e-08 Force max component initial, final = 20.0998 3.17775e-08 Final line search alpha, max atom move = 1 3.17775e-08 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6477 | 1.6477 | 1.6477 | 0.0 | 68.24 Neigh | 0.44537 | 0.44537 | 0.44537 | 0.0 | 18.44 Comm | 0.087394 | 0.087394 | 0.087394 | 0.0 | 3.62 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.04 Other | | 0.2328 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 361 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202404 -2224.1659 -2224.1659 -2187.7189 84.11488 10.685952 -6657.9575 -2224.1659 0 202500 -2224.3383 -2224.3383 -305.35325 -440.0047 -506.58466 30.529615 -2224.3383 0 202600 -2224.3402 -2224.3402 -17.41939 -29.313276 -8.759726 -14.185169 -2224.3402 0 202700 -2224.3403 -2224.3403 1.3763474 1.6072487 1.2895093 1.2322841 -2224.3403 0 202800 -2224.3403 -2224.3403 0.84255029 -0.54281002 -1.7586493 4.8291102 -2224.3403 0 202900 -2224.3403 -2224.3403 -1.3163965 -1.2838912 -1.6655371 -0.99976117 -2224.3403 0 203000 -2224.3403 -2224.3403 0.086863343 -1.1885725 0.47143398 0.97772858 -2224.3403 0 203100 -2224.3403 -2224.3403 0.013637252 -0.20542914 0.14384338 0.10249752 -2224.3403 0 203200 -2224.3403 -2224.3403 -0.028393608 -0.05058847 0.051205224 -0.085797579 -2224.3403 0 203300 -2224.3403 -2224.3403 0.1340669 0.17133438 0.15926548 0.071600849 -2224.3403 0 203340 -2224.3403 -2224.3403 -0.041194692 -0.13524608 0.090072513 -0.078410506 -2224.3403 0 Loop time of 2.89515 on 1 procs for 936 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 = -2224.16585392 -2224.34030771 -2224.34030771 Force two-norm initial, final = 22.4147 0.000656714 Force max component initial, final = 22.001 0.000446614 Final line search alpha, max atom move = 1 0.000446614 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7773 | 1.7773 | 1.7773 | 0.0 | 61.39 Neigh | 0.66551 | 0.66551 | 0.66551 | 0.0 | 22.99 Comm | 0.14145 | 0.14145 | 0.14145 | 0.0 | 4.89 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.04 Other | | 0.3097 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 458 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203340 -2225.8361 -2225.8361 -2371.1877 -92.148662 54.136423 -7075.5508 -2225.8361 0 203400 -2226.0278 -2226.0278 -59.5898 169.7945 -244.65303 -103.91087 -2226.0278 0 203500 -2226.0374 -2226.0374 27.986934 66.52562 75.954396 -58.519214 -2226.0374 0 203600 -2226.0376 -2226.0376 -2.1316778 -0.86727035 -1.8811298 -3.6466332 -2226.0376 0 203700 -2226.0376 -2226.0376 -0.65581883 -1.0641317 -0.24800539 -0.6553194 -2226.0376 0 203800 -2226.0377 -2226.0377 -0.15372289 -0.13897259 -0.17871741 -0.14347868 -2226.0377 0 203900 -2226.0377 -2226.0377 -0.16418563 0.27552235 -0.71743638 -0.050642866 -2226.0377 0 204000 -2226.0377 -2226.0377 -0.10149132 -0.30559624 -0.027599965 0.028722243 -2226.0377 0 204100 -2226.0377 -2226.0377 0.43716957 0.41937072 0.55001605 0.34212195 -2226.0377 0 204200 -2226.0377 -2226.0377 0.035862086 0.057186153 0.025472016 0.024928089 -2226.0377 0 204300 -2226.0377 -2226.0377 0.022879493 0.010236447 0.049755537 0.0086464938 -2226.0377 0 204400 -2226.0377 -2226.0377 -0.0015390231 -0.0014827059 -0.001487195 -0.0016471683 -2226.0377 0 204441 -2226.0377 -2226.0377 0.0011239916 0.024019219 -0.01756093 -0.0030863138 -2226.0377 0 Loop time of 2.84612 on 1 procs for 1101 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 = -2225.83605124 -2226.03765195 -2226.03765195 Force two-norm initial, final = 23.8186 9.88809e-05 Force max component initial, final = 23.3674 7.92669e-05 Final line search alpha, max atom move = 1 7.92669e-05 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9511 | 1.9511 | 1.9511 | 0.0 | 68.55 Neigh | 0.58296 | 0.58296 | 0.58296 | 0.0 | 20.48 Comm | 0.11899 | 0.11899 | 0.11899 | 0.0 | 4.18 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.04 Other | | 0.1916 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 400 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204441 -2227.6033 -2227.6033 -2426.5032 -341.74321 200.2488 -7138.0151 -2227.6033 0 204500 -2227.8032 -2227.8032 119.31722 -27.126332 210.21906 174.85892 -2227.8032 0 204600 -2227.8126 -2227.8126 17.116631 -12.913902 7.4472906 56.816503 -2227.8126 0 204700 -2227.8138 -2227.8138 4.8143978 11.320239 -2.4941828 5.6171369 -2227.8138 0 204800 -2227.8138 -2227.8138 1.6530713 0.6930555 2.1155654 2.1505929 -2227.8138 0 204900 -2227.8139 -2227.8139 -12.531538 -2.8344525 -26.207226 -8.5529354 -2227.8139 0 205000 -2227.8139 -2227.8139 -1.3915442 -0.15180295 -1.0671567 -2.9556731 -2227.8139 0 205100 -2227.8139 -2227.8139 0.038624587 0.040743928 0.037029909 0.038099923 -2227.8139 0 205200 -2227.8139 -2227.8139 -0.0018506702 -0.002277629 -0.00575327 0.0024788884 -2227.8139 0 205300 -2227.8139 -2227.8139 -0.0008788756 -0.00052673205 -0.00017185867 -0.0019380361 -2227.8139 0 205400 -2227.8139 -2227.8139 -0.0002705942 -6.7386992e-05 -0.00036963671 -0.0003747589 -2227.8139 0 205458 -2227.8139 -2227.8139 -2.6347084e-06 -1.4053549e-05 1.4404204e-05 -8.2547802e-06 -2227.8139 0 Loop time of 3.22667 on 1 procs for 1017 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 = -2227.60333129 -2227.81386092 -2227.81386092 Force two-norm initial, final = 24.067 7.46132e-08 Force max component initial, final = 23.5592 4.75148e-08 Final line search alpha, max atom move = 1 4.75148e-08 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0751 | 2.0751 | 2.0751 | 0.0 | 64.31 Neigh | 0.67736 | 0.67736 | 0.67736 | 0.0 | 20.99 Comm | 0.18425 | 0.18425 | 0.18425 | 0.0 | 5.71 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.04 Other | | 0.2886 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 Neighbor list builds = 500 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205458 -2229.3463 -2229.3463 -2362.579 -646.92365 358.52867 -6799.342 -2229.3463 0 205500 -2229.5233 -2229.5233 -202.59869 91.756055 -726.62104 27.068905 -2229.5233 0 205600 -2229.538 -2229.538 -25.153016 -21.356222 -29.261895 -24.84093 -2229.538 0 205700 -2229.5388 -2229.5388 -4.7962337 -9.2594845 -8.248739 3.1195226 -2229.5388 0 205800 -2229.539 -2229.539 -23.791788 -22.860136 -18.354529 -30.160698 -2229.539 0 205900 -2229.539 -2229.539 -2.0167187 -3.3654814 -2.2473576 -0.43731713 -2229.539 0 206000 -2229.539 -2229.539 0.00098711334 -0.00050990195 0.00060114114 0.0028701008 -2229.539 0 206100 -2229.539 -2229.539 5.7033422e-05 6.0555249e-05 7.4087234e-05 3.6457783e-05 -2229.539 0 206200 -2229.539 -2229.539 -3.8219034e-08 -8.4754054e-08 2.77342e-07 -3.0724505e-07 -2229.539 0 206203 -2229.539 -2229.539 -1.5052416e-06 1.7003581e-06 -2.9150951e-06 -3.3009877e-06 -2229.539 0 Loop time of 2.43668 on 1 procs for 745 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 = -2229.34632528 -2229.53899883 -2229.53899883 Force two-norm initial, final = 23.0193 4.53289e-08 Force max component initial, final = 22.428 1.08896e-08 Final line search alpha, max atom move = 1 1.08896e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4067 | 1.4067 | 1.4067 | 0.0 | 57.73 Neigh | 0.66788 | 0.66788 | 0.66788 | 0.0 | 27.41 Comm | 0.084799 | 0.084799 | 0.084799 | 0.0 | 3.48 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.04 Other | | 0.2762 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 442 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206203 -2230.8848 -2230.8848 -2049.6295 -991.5095 618.98361 -5776.3626 -2230.8848 0 206300 -2231.022 -2231.022 -227.09084 -241.81459 171.66573 -611.12364 -2231.022 0 206400 -2231.0245 -2231.0245 -19.337371 -2.3149255 -44.09695 -11.600239 -2231.0245 0 206500 -2231.0245 -2231.0245 -5.8048885 -9.7673915 -4.1554062 -3.4918678 -2231.0245 0 206600 -2231.0245 -2231.0245 7.6704394 6.1488154 11.793361 5.069142 -2231.0245 0 206700 -2231.0245 -2231.0245 -0.0081175441 1.4522768 -1.540163 0.06353359 -2231.0245 0 206800 -2231.0245 -2231.0245 -0.38283491 -0.35734694 -0.44540507 -0.34575272 -2231.0245 0 206900 -2231.0245 -2231.0245 0.32746825 0.26546739 0.47006105 0.24687631 -2231.0245 0 207000 -2231.0245 -2231.0245 0.00076425563 0.0057138332 0.058333078 -0.061754144 -2231.0245 0 207100 -2231.0245 -2231.0245 -0.024485583 -0.045537834 -0.0043074507 -0.023611463 -2231.0245 0 207200 -2231.0245 -2231.0245 -0.0061335958 -0.0037938422 -0.013609448 -0.00099749688 -2231.0245 0 207300 -2231.0245 -2231.0245 0.011790925 0.010641846 0.012188904 0.012542025 -2231.0245 0 207400 -2231.0245 -2231.0245 6.1465683e-07 -9.4093124e-06 6.8318193e-06 4.4214636e-06 -2231.0245 0 207431 -2231.0245 -2231.0245 -4.1298604e-07 -3.4062139e-07 -1.4171364e-07 -7.5662309e-07 -2231.0245 0 Loop time of 3.36311 on 1 procs for 1228 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 = -2230.88483517 -2231.02450264 -2231.02450264 Force two-norm initial, final = 19.8277 2.93921e-09 Force max component initial, final = 19.043 2.49464e-09 Final line search alpha, max atom move = 1 2.49464e-09 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1928 | 2.1928 | 2.1928 | 0.0 | 65.20 Neigh | 0.71253 | 0.71253 | 0.71253 | 0.0 | 21.19 Comm | 0.15542 | 0.15542 | 0.15542 | 0.0 | 4.62 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.01 Modify | 0.0015287 | 0.0015287 | 0.0015287 | 0.0 | 0.05 Other | | 0.3005 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 479 Dangerous builds = 349 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207431 -2231.9907 -2231.9907 -1477.0497 -1331.6161 957.12827 -4056.6613 -2231.9907 0 207500 -2232.0563 -2232.0563 -82.976606 94.351 -255.09599 -88.18483 -2232.0563 0 207600 -2232.0589 -2232.0589 -57.610197 0.015958412 -39.281734 -133.56482 -2232.0589 0 207700 -2232.0589 -2232.0589 -4.3843514 -7.2872399 -0.99699058 -4.8688237 -2232.0589 0 207800 -2232.0589 -2232.0589 -0.29478294 0.03068864 0.12158291 -1.0366204 -2232.0589 0 207900 -2232.059 -2232.059 -0.34121431 -1.1235215 1.692431 -1.5925525 -2232.059 0 208000 -2232.059 -2232.059 -0.10639938 -0.17103592 -0.047784261 -0.10037795 -2232.059 0 208100 -2232.059 -2232.059 -0.027373556 -0.041979803 -0.013470294 -0.02667057 -2232.059 0 208200 -2232.059 -2232.059 -0.058763732 0.11721845 -0.029812977 -0.26369667 -2232.059 0 208284 -2232.059 -2232.059 -0.00072286574 -0.0027121597 -0.0051893885 0.0057329511 -2232.059 0 Loop time of 2.18834 on 1 procs for 853 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 = -2231.99070841 -2232.0589529 -2232.0589529 Force two-norm initial, final = 14.6888 2.80587e-05 Force max component initial, final = 13.3676 1.8893e-05 Final line search alpha, max atom move = 1 1.8893e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3997 | 1.3997 | 1.3997 | 0.0 | 63.96 Neigh | 0.49747 | 0.49747 | 0.49747 | 0.0 | 22.73 Comm | 0.11868 | 0.11868 | 0.11868 | 0.0 | 5.42 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.05 Other | | 0.1712 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 360 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208284 -2232.4926 -2232.4926 -675.51235 -1581.6038 1332.7362 -1777.6694 -2232.4926 0 208300 -2232.5037 -2232.5037 87.320241 241.90125 79.735285 -59.675817 -2232.5037 0 208400 -2232.5058 -2232.5058 -10.93989 20.848619 -50.028713 -3.6395764 -2232.5058 0 208500 -2232.5059 -2232.5059 -24.617893 -61.664426 -37.481264 25.29201 -2232.5059 0 208600 -2232.5059 -2232.5059 0.68466881 5.3092403 -9.1071206 5.8518868 -2232.5059 0 208700 -2232.5059 -2232.5059 -13.476079 -12.792833 -20.420661 -7.2147445 -2232.5059 0 208800 -2232.506 -2232.506 0.45643895 -0.0449952 1.0569021 0.35740991 -2232.506 0 208900 -2232.506 -2232.506 -0.18091216 0.72907744 -1.3685735 0.096759562 -2232.506 0 208963 -2232.506 -2232.506 0.020853582 -0.065372256 0.023323786 0.10460922 -2232.506 0 Loop time of 1.72239 on 1 procs for 679 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 = -2232.49263795 -2232.50595065 -2232.50595065 Force two-norm initial, final = 9.06825 0.000645613 Force max component initial, final = 5.856 0.000344615 Final line search alpha, max atom move = 1 0.000344615 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0619 | 1.0619 | 1.0619 | 0.0 | 61.65 Neigh | 0.44655 | 0.44655 | 0.44655 | 0.0 | 25.93 Comm | 0.094891 | 0.094891 | 0.094891 | 0.0 | 5.51 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.05 Other | | 0.118 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 372 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208963 -2232.3733 -2232.3733 190.89877 -1613.0621 1604.1258 581.63255 -2232.3733 0 209000 -2232.3757 -2232.3757 7.0447452 2.2395532 10.367027 8.5276551 -2232.3757 0 209100 -2232.3758 -2232.3758 -2.1803514 16.687773 0.82281744 -24.051645 -2232.3758 0 209200 -2232.3758 -2232.3758 -6.1508064 -3.3172518 -12.922155 -2.2130123 -2232.3758 0 209300 -2232.3758 -2232.3758 -1.0520917 -2.0810322 -0.7022865 -0.37295635 -2232.3758 0 209400 -2232.3758 -2232.3758 -0.15810578 -0.080564604 -0.26995142 -0.12380131 -2232.3758 0 209500 -2232.3758 -2232.3758 0.00094698683 0.0077040973 0.0075111961 -0.012374333 -2232.3758 0 209600 -2232.3758 -2232.3758 0.0051219833 0.016030111 0.0018143982 -0.0024785588 -2232.3758 0 209700 -2232.3758 -2232.3758 7.1374434e-05 -0.00012939817 0.00024659739 9.6924085e-05 -2232.3758 0 209800 -2232.3758 -2232.3758 -9.3718993e-07 -1.3248568e-06 -3.9065886e-06 2.4198756e-06 -2232.3758 0 209866 -2232.3758 -2232.3758 8.9931203e-08 1.0000362e-07 -9.152467e-08 2.6131466e-07 -2232.3758 0 Loop time of 2.01789 on 1 procs for 903 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 = -2232.37333017 -2232.37582874 -2232.37582874 Force two-norm initial, final = 7.74466 1.18884e-09 Force max component initial, final = 5.31306 8.60695e-10 Final line search alpha, max atom move = 1 8.60695e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.411 | 1.411 | 1.411 | 0.0 | 69.93 Neigh | 0.28112 | 0.28112 | 0.28112 | 0.0 | 13.93 Comm | 0.076013 | 0.076013 | 0.076013 | 0.0 | 3.77 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.05 Other | | 0.2485 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 202 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209866 -2231.6788 -2231.6788 1077.3198 227.40066 115.36475 2889.194 -2231.6788 0 209900 -2231.7055 -2231.7055 -52.91985 -103.31927 -71.809662 16.36938 -2231.7055 0 210000 -2231.7085 -2231.7085 -5.9349856 -98.828584 53.126009 27.897618 -2231.7085 0 210100 -2231.7087 -2231.7087 -0.75539404 0.86275792 -3.585665 0.45672493 -2231.7087 0 210200 -2231.7087 -2231.7087 -0.52415236 1.0567547 -1.4229438 -1.2062679 -2231.7087 0 210300 -2231.7087 -2231.7087 -0.19469465 -0.14639854 -0.27272057 -0.16496485 -2231.7087 0 210371 -2231.7087 -2231.7087 0.038728221 0.1632117 -0.028292851 -0.018734187 -2231.7087 0 Loop time of 1.48368 on 1 procs for 505 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.67877997 -2231.70870776 -2231.70870776 Force two-norm initial, final = 9.76154 0.000581655 Force max component initial, final = 9.51668 0.000537717 Final line search alpha, max atom move = 1 0.000537717 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80986 | 0.80986 | 0.80986 | 0.0 | 54.58 Neigh | 0.47048 | 0.47048 | 0.47048 | 0.0 | 31.71 Comm | 0.070741 | 0.070741 | 0.070741 | 0.0 | 4.77 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.04 Other | | 0.1319 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 280 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210371 -2231 -2231 1031.1059 -1389.3973 1533.3752 2949.3397 -2231 0 210400 -2231.0293 -2231.0293 60.144207 114.50382 52.161216 13.767587 -2231.0293 0 210500 -2231.0324 -2231.0324 -4.5061236 -6.0059467 -3.028617 -4.4838073 -2231.0324 0 210600 -2231.0325 -2231.0325 1.6732346 1.3851416 0.33751489 3.2970472 -2231.0325 0 210700 -2231.0325 -2231.0325 1.0674476 3.8546208 -3.9759199 3.3236418 -2231.0325 0 210800 -2231.0325 -2231.0325 -0.63624834 -1.1088024 -0.69018432 -0.10975826 -2231.0325 0 210900 -2231.0325 -2231.0325 -0.10930645 -0.25033341 0.24881689 -0.32640283 -2231.0325 0 211000 -2231.0325 -2231.0325 0.096534432 0.29440616 -0.0059088765 0.0011060095 -2231.0325 0 211048 -2231.0325 -2231.0325 0.021565427 0.055192534 0.019295642 -0.0097918953 -2231.0325 0 Loop time of 2.02805 on 1 procs for 677 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 = -2230.99996441 -2231.03251808 -2231.03251808 Force two-norm initial, final = 12.0494 0.000307959 Force max component initial, final = 9.71672 0.00018191 Final line search alpha, max atom move = 1 0.00018191 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3598 | 1.3598 | 1.3598 | 0.0 | 67.05 Neigh | 0.41964 | 0.41964 | 0.41964 | 0.0 | 20.69 Comm | 0.074969 | 0.074969 | 0.074969 | 0.0 | 3.70 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.013034 | 0.013034 | 0.013034 | 0.0 | 0.64 Other | | 0.1604 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 318 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211048 -2230.1249 -2230.1249 1385.7905 -1192.1213 1479.3545 3870.1383 -2230.1249 0 211100 -2230.1743 -2230.1743 -343.44485 -332.18149 -414.65671 -283.49635 -2230.1743 0 211200 -2230.1769 -2230.1769 0.73347795 10.817446 -7.0900886 -1.5269236 -2230.1769 0 211300 -2230.177 -2230.177 1.4717398 2.0568527 2.2969111 0.061455748 -2230.177 0 211400 -2230.1771 -2230.1771 6.4276658 6.1524478 9.4224 3.7081497 -2230.1771 0 211500 -2230.1771 -2230.1771 0.041547851 0.072360029 -0.071375114 0.12365864 -2230.1771 0 211570 -2230.1771 -2230.1771 0.013423419 0.09091618 0.00073121504 -0.051377138 -2230.1771 0 Loop time of 1.18284 on 1 procs for 522 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 = -2230.12492962 -2230.17705626 -2230.17705626 Force two-norm initial, final = 14.4526 0.000643336 Force max component initial, final = 12.7528 0.000299719 Final line search alpha, max atom move = 1 0.000299719 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65558 | 0.65558 | 0.65558 | 0.0 | 55.42 Neigh | 0.39882 | 0.39882 | 0.39882 | 0.0 | 33.72 Comm | 0.048521 | 0.048521 | 0.048521 | 0.0 | 4.10 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.05 Other | | 0.07922 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48378 ave 48378 max 48378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48378 Ave neighs/atom = 417.052 Neighbor list builds = 352 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211570 -2229.2433 -2229.2433 1419.2173 -1026.7309 1312.8417 3971.541 -2229.2433 0 211600 -2229.2915 -2229.2915 -378.38294 77.025946 -453.78274 -758.39202 -2229.2915 0 211700 -2229.2975 -2229.2975 -8.8412273 57.894312 -32.809443 -51.608551 -2229.2975 0 211800 -2229.2981 -2229.2981 3.5135155 9.1811835 1.5529501 -0.19358713 -2229.2981 0 211900 -2229.2982 -2229.2982 -0.087080326 0.16487035 0.17516997 -0.60128129 -2229.2982 0 212000 -2229.2982 -2229.2982 -0.46910291 -0.70793071 -0.44506341 -0.2543146 -2229.2982 0 212100 -2229.2982 -2229.2982 0.025728324 0.023513143 0.025193548 0.028478282 -2229.2982 0 212200 -2229.2982 -2229.2982 -0.013184505 -0.010495116 -0.001520951 -0.027537448 -2229.2982 0 212300 -2229.2982 -2229.2982 0.00056132708 -0.00053008071 0.0014349184 0.00077914355 -2229.2982 0 212400 -2229.2982 -2229.2982 7.8018584e-05 5.4866248e-05 0.0001025363 7.6653208e-05 -2229.2982 0 212500 -2229.2982 -2229.2982 3.3308717e-06 3.3469125e-05 6.2121683e-06 -2.9688678e-05 -2229.2982 0 212600 -2229.2982 -2229.2982 9.7500375e-09 1.230707e-08 -3.1846964e-09 2.0127739e-08 -2229.2982 0 212617 -2229.2982 -2229.2982 -6.2517048e-08 -1.0110267e-07 -7.2440693e-08 -1.4007782e-08 -2229.2982 0 Loop time of 2.56803 on 1 procs for 1047 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 = -2229.24330127 -2229.29817603 -2229.29817603 Force two-norm initial, final = 14.4577 7.71259e-10 Force max component initial, final = 13.0904 3.33378e-10 Final line search alpha, max atom move = 1 3.33378e-10 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6834 | 1.6834 | 1.6834 | 0.0 | 65.55 Neigh | 0.61453 | 0.61453 | 0.61453 | 0.0 | 23.93 Comm | 0.078326 | 0.078326 | 0.078326 | 0.0 | 3.05 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.04 Other | | 0.1903 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48378 ave 48378 max 48378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48378 Ave neighs/atom = 417.052 Neighbor list builds = 386 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212617 -2228.4522 -2228.4522 1294.8059 -841.57397 1086.4065 3639.5851 -2228.4522 0 212700 -2228.4965 -2228.4965 -353.5909 -589.03097 -309.51721 -162.2245 -2228.4965 0 212800 -2228.4975 -2228.4975 -57.179698 -66.646775 -72.734376 -32.157943 -2228.4975 0 212900 -2228.4976 -2228.4976 -2.1633168 4.5528538 -6.4038044 -4.6389997 -2228.4976 0 213000 -2228.4976 -2228.4976 -0.17943347 0.042069583 -0.019190308 -0.56117967 -2228.4976 0 213100 -2228.4976 -2228.4976 -0.69767409 -1.0777132 -0.37300986 -0.64229917 -2228.4976 0 213200 -2228.4976 -2228.4976 0.21029986 0.077613908 0.32109554 0.23219014 -2228.4976 0 213280 -2228.4976 -2228.4976 0.06768806 0.10285224 0.072711095 0.027500841 -2228.4976 0 Loop time of 2.06609 on 1 procs for 663 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 = -2228.45217237 -2228.49757592 -2228.49757592 Force two-norm initial, final = 13.0657 0.000642255 Force max component initial, final = 11.9996 0.000339221 Final line search alpha, max atom move = 1 0.000339221 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0642 | 1.0642 | 1.0642 | 0.0 | 51.51 Neigh | 0.72856 | 0.72856 | 0.72856 | 0.0 | 35.26 Comm | 0.087505 | 0.087505 | 0.087505 | 0.0 | 4.24 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.04 Other | | 0.1848 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 438 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213280 -2227.8028 -2227.8028 1089.6504 -631.66774 857.1977 3043.4214 -2227.8028 0 213300 -2227.8296 -2227.8296 -55.344325 -49.650601 -385.91341 269.53104 -2227.8296 0 213400 -2227.834 -2227.834 -141.05155 -155.51883 -43.454851 -224.18097 -2227.834 0 213500 -2227.8342 -2227.8342 17.801111 24.239297 8.3478958 20.816141 -2227.8342 0 213600 -2227.8342 -2227.8342 1.2607871 1.6122673 -1.8673272 4.0374212 -2227.8342 0 213700 -2227.8342 -2227.8342 -0.15684642 -1.3225147 -0.3944488 1.2464242 -2227.8342 0 213800 -2227.8342 -2227.8342 0.10349625 0.088550106 0.12450411 0.09743452 -2227.8342 0 213900 -2227.8342 -2227.8342 0.045175406 0.017395786 0.017454905 0.10067553 -2227.8342 0 214000 -2227.8342 -2227.8342 -0.0036754676 -0.017243012 -0.0079772132 0.014193822 -2227.8342 0 214100 -2227.8342 -2227.8342 0.00012118816 -0.010960627 0.010947974 0.00037621704 -2227.8342 0 214169 -2227.8342 -2227.8342 0.0019850924 0.021472087 -0.011226114 -0.0042906962 -2227.8342 0 Loop time of 2.48324 on 1 procs for 889 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.80275991 -2227.83417094 -2227.83417094 Force two-norm initial, final = 10.8294 8.31655e-05 Force max component initial, final = 10.0366 7.08311e-05 Final line search alpha, max atom move = 1 7.08311e-05 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6369 | 1.6369 | 1.6369 | 0.0 | 65.92 Neigh | 0.57922 | 0.57922 | 0.57922 | 0.0 | 23.32 Comm | 0.09035 | 0.09035 | 0.09035 | 0.0 | 3.64 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.04 Other | | 0.1755 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 338 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214169 -2227.3241 -2227.3241 811.89332 -436.54893 616.13773 2256.0912 -2227.3241 0 214200 -2227.3398 -2227.3398 25.831768 -155.2959 269.15392 -36.362724 -2227.3398 0 214300 -2227.3413 -2227.3413 22.502772 55.004531 27.94431 -15.440524 -2227.3413 0 214400 -2227.3415 -2227.3415 -1.0200021 0.011289157 -5.9298229 2.8585275 -2227.3415 0 214500 -2227.3416 -2227.3416 -0.37373803 2.3840244 -2.3772747 -1.1279638 -2227.3416 0 214600 -2227.3416 -2227.3416 0.00016738755 -0.0015656681 -0.0083839012 0.010451732 -2227.3416 0 214700 -2227.3416 -2227.3416 0.29891948 0.67962487 0.054851523 0.16228204 -2227.3416 0 214800 -2227.3416 -2227.3416 0.0012445089 0.02174284 -0.0066648593 -0.011344454 -2227.3416 0 214900 -2227.3416 -2227.3416 -0.00047860677 -0.00041261405 -0.00062999708 -0.00039320918 -2227.3416 0 215000 -2227.3416 -2227.3416 6.9374207e-07 1.58266e-05 2.3208888e-05 -3.6954262e-05 -2227.3416 0 215051 -2227.3416 -2227.3416 2.9184226e-07 7.3556817e-07 -2.5643078e-08 1.6560168e-07 -2227.3416 0 Loop time of 2.36217 on 1 procs for 882 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.324094 -2227.34155355 -2227.34155355 Force two-norm initial, final = 7.99272 2.66328e-09 Force max component initial, final = 7.44182 2.42681e-09 Final line search alpha, max atom move = 1 2.42681e-09 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5309 | 1.5309 | 1.5309 | 0.0 | 64.81 Neigh | 0.55305 | 0.55305 | 0.55305 | 0.0 | 23.41 Comm | 0.084622 | 0.084622 | 0.084622 | 0.0 | 3.58 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.04 Other | | 0.1923 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 Neighbor list builds = 288 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215051 -2227.0276 -2227.0276 471.72765 -288.85591 334.26006 1369.7788 -2227.0276 0 215100 -2227.0339 -2227.0339 5.0291029 -6.2648707 10.769316 10.582864 -2227.0339 0 215200 -2227.0343 -2227.0343 1.2265496 6.9897748 3.22316 -6.533286 -2227.0343 0 215300 -2227.0344 -2227.0344 -1.5561451 -1.5246589 -1.7637624 -1.380014 -2227.0344 0 215400 -2227.0344 -2227.0344 1.9526819 3.1729597 2.0852435 0.59984239 -2227.0344 0 215500 -2227.0344 -2227.0344 -0.44475539 -1.3251302 -0.44368988 0.43455387 -2227.0344 0 215600 -2227.0344 -2227.0344 -0.062172923 -0.012346844 0.047969739 -0.22214166 -2227.0344 0 215651 -2227.0344 -2227.0344 0.0006796831 -0.0017245166 0.013950491 -0.010186925 -2227.0344 0 Loop time of 1.74668 on 1 procs for 600 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 = -2227.02763756 -2227.03436345 -2227.03436345 Force two-norm initial, final = 4.83948 7.48354e-05 Force max component initial, final = 4.51903 4.60283e-05 Final line search alpha, max atom move = 1 4.60283e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 59.27 Neigh | 0.43179 | 0.43179 | 0.43179 | 0.0 | 24.72 Comm | 0.052268 | 0.052268 | 0.052268 | 0.0 | 2.99 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.04 Other | | 0.2266 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 284 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215651 -2226.9193 -2226.9193 167.68761 -103.38335 109.00133 497.44486 -2226.9193 0 215700 -2226.9201 -2226.9201 -9.6675243 2.1893572 -32.14738 0.95545013 -2226.9201 0 215800 -2226.9202 -2226.9202 0.52112026 -1.3364889 0.57423314 2.3256165 -2226.9202 0 215900 -2226.9202 -2226.9202 -0.12927092 0.30923089 -0.97178508 0.27474143 -2226.9202 0 216000 -2226.9202 -2226.9202 0.061378161 0.043267389 -0.062915381 0.20378247 -2226.9202 0 216007 -2226.9202 -2226.9202 -0.025656869 0.052303365 0.15397665 -0.28325063 -2226.9202 0 Loop time of 0.990843 on 1 procs for 356 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 = -2226.91926477 -2226.92019987 -2226.92019987 Force two-norm initial, final = 1.74971 0.0010789 Force max component initial, final = 1.64129 0.000934563 Final line search alpha, max atom move = 1 0.000934563 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58464 | 0.58464 | 0.58464 | 0.0 | 59.00 Neigh | 0.29692 | 0.29692 | 0.29692 | 0.0 | 29.97 Comm | 0.033442 | 0.033442 | 0.033442 | 0.0 | 3.38 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.04 Other | | 0.07532 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 198 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216007 -2226.9992 -2226.9992 -110.69695 58.529776 -52.213663 -338.40696 -2226.9992 0 216100 -2226.9996 -2226.9996 1.2622992 -6.5757488 21.767341 -11.404695 -2226.9996 0 216200 -2226.9996 -2226.9996 1.6529016 3.0389395 0.060092642 1.8596725 -2226.9996 0 216300 -2226.9996 -2226.9996 -1.5174181 -1.1632641 -2.8719544 -0.51703574 -2226.9996 0 216400 -2226.9996 -2226.9996 0.023821768 0.0213131 0.20084135 -0.15068915 -2226.9996 0 216449 -2226.9996 -2226.9996 -0.0038014259 -0.0031550499 0.009375936 -0.017625164 -2226.9996 0 Loop time of 1.12037 on 1 procs for 442 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 = -2226.99919732 -2226.99960817 -2226.99960817 Force two-norm initial, final = 1.16842 0.000102587 Force max component initial, final = 1.11659 5.81556e-05 Final line search alpha, max atom move = 1 5.81556e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76021 | 0.76021 | 0.76021 | 0.0 | 67.85 Neigh | 0.24574 | 0.24574 | 0.24574 | 0.0 | 21.93 Comm | 0.03617 | 0.03617 | 0.03617 | 0.0 | 3.23 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.05 Other | | 0.07761 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 170 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216449 -2227.2683 -2227.2683 -423.76268 226.6522 -309.31968 -1188.6206 -2227.2683 0 216500 -2227.2732 -2227.2732 -20.448159 2.4805556 -10.3194 -53.505633 -2227.2732 0 216600 -2227.2734 -2227.2734 -3.4237886 -1.1922601 -7.652863 -1.4262425 -2227.2734 0 216700 -2227.2734 -2227.2734 -2.369488 -1.5716321 -2.8053042 -2.7315278 -2227.2734 0 216800 -2227.2734 -2227.2734 -0.17005364 -0.22435343 -0.10192837 -0.18387912 -2227.2734 0 216900 -2227.2734 -2227.2734 -0.0026480979 -0.012789733 0.0013216387 0.0035238002 -2227.2734 0 216952 -2227.2734 -2227.2734 0.041551843 0.022533232 0.066257702 0.035864594 -2227.2734 0 Loop time of 1.77515 on 1 procs for 503 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.26830639 -2227.2733987 -2227.2733987 Force two-norm initial, final = 4.19556 0.000260189 Force max component initial, final = 3.92183 0.000218598 Final line search alpha, max atom move = 1 0.000218598 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1674 | 1.1674 | 1.1674 | 0.0 | 65.76 Neigh | 0.40929 | 0.40929 | 0.40929 | 0.0 | 23.06 Comm | 0.073231 | 0.073231 | 0.073231 | 0.0 | 4.13 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.03 Other | | 0.1245 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 226 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216952 -2227.721 -2227.721 -679.91207 432.87173 -515.17061 -1957.4373 -2227.721 0 217000 -2227.7346 -2227.7346 8.2844369 15.731882 34.672506 -25.551077 -2227.7346 0 217100 -2227.7353 -2227.7353 4.7257435 53.764393 -12.450605 -27.136557 -2227.7353 0 217200 -2227.7353 -2227.7353 1.2272481 -4.3572415 0.99269875 7.0462871 -2227.7353 0 217300 -2227.7353 -2227.7353 0.027002225 0.0011024154 0.16706616 -0.087161902 -2227.7353 0 217400 -2227.7353 -2227.7353 0.16020737 0.15650083 0.024768845 0.29935244 -2227.7353 0 217500 -2227.7353 -2227.7353 0.10797962 -0.048733967 0.27356372 0.099109108 -2227.7353 0 217600 -2227.7353 -2227.7353 -0.11102603 -0.047444418 -0.19919507 -0.086438594 -2227.7353 0 217609 -2227.7353 -2227.7353 0.032107436 0.014369191 0.17175767 -0.089804551 -2227.7353 0 Loop time of 1.7028 on 1 procs for 657 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 = -2227.72103107 -2227.73527828 -2227.73527828 Force two-norm initial, final = 6.95385 0.000706093 Force max component initial, final = 6.45792 0.000566585 Final line search alpha, max atom move = 1 0.000566585 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1643 | 1.1643 | 1.1643 | 0.0 | 68.38 Neigh | 0.34572 | 0.34572 | 0.34572 | 0.0 | 20.30 Comm | 0.070229 | 0.070229 | 0.070229 | 0.0 | 4.12 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.04 Other | | 0.1216 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 292 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217609 -2228.3438 -2228.3438 -943.51901 553.70236 -724.09714 -2660.1623 -2228.3438 0 217700 -2228.3701 -2228.3701 -2.1586157 17.803732 -33.564099 9.2845198 -2228.3701 0 217800 -2228.3706 -2228.3706 8.9343188 24.048301 19.254718 -16.500063 -2228.3706 0 217900 -2228.3706 -2228.3706 -16.628374 -12.017013 -18.607756 -19.260353 -2228.3706 0 218000 -2228.3706 -2228.3706 0.1767084 0.21705163 0.13348123 0.17959235 -2228.3706 0 218100 -2228.3706 -2228.3706 -0.05498708 0.732129 -0.39678889 -0.50030135 -2228.3706 0 218200 -2228.3706 -2228.3706 -0.045127722 0.10484369 -0.21741704 -0.022809815 -2228.3706 0 218300 -2228.3706 -2228.3706 0.11595059 0.077778484 0.12144912 0.14862417 -2228.3706 0 218400 -2228.3706 -2228.3706 -0.072406143 0.1188809 -0.26080272 -0.075296608 -2228.3706 0 218500 -2228.3706 -2228.3706 0.021960563 0.015395791 0.017303923 0.033181975 -2228.3706 0 218503 -2228.3706 -2228.3706 0.034532542 0.069456644 -0.035210255 0.069351236 -2228.3706 0 Loop time of 2.97448 on 1 procs for 894 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.34380078 -2228.37058833 -2228.37058833 Force two-norm initial, final = 9.44665 0.000364535 Force max component initial, final = 8.77501 0.000229054 Final line search alpha, max atom move = 1 0.000229054 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9475 | 1.9475 | 1.9475 | 0.0 | 65.47 Neigh | 0.59933 | 0.59933 | 0.59933 | 0.0 | 20.15 Comm | 0.16672 | 0.16672 | 0.16672 | 0.0 | 5.60 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.03 Other | | 0.2597 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 327 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218503 -2229.1117 -2229.1117 -1157.9691 701.62792 -938.13922 -3237.3959 -2229.1117 0 218600 -2229.1512 -2229.1512 107.69588 59.897394 160.1438 103.04644 -2229.1512 0 218700 -2229.1518 -2229.1518 -2.1250821 -0.98297996 -2.7175762 -2.6746902 -2229.1518 0 218800 -2229.1518 -2229.1518 0.46723105 3.1710521 0.76739848 -2.5367575 -2229.1518 0 218900 -2229.1519 -2229.1519 0.081100286 -2.0358308 2.0729122 0.20621954 -2229.1519 0 219000 -2229.1519 -2229.1519 -1.2937713 -1.4988871 -1.6736386 -0.70878815 -2229.1519 0 219100 -2229.1519 -2229.1519 0.074990146 -0.034320234 0.29356482 -0.034274149 -2229.1519 0 219200 -2229.1519 -2229.1519 0.015846036 -0.068635356 0.072629219 0.043544246 -2229.1519 0 219300 -2229.1519 -2229.1519 -0.033441621 -0.06987089 -0.022740788 -0.007713186 -2229.1519 0 219400 -2229.1519 -2229.1519 -0.01147791 -0.023658848 0.0029896823 -0.013764563 -2229.1519 0 219500 -2229.1519 -2229.1519 -0.016771779 -0.033399412 -0.022467333 0.0055514087 -2229.1519 0 219565 -2229.1519 -2229.1519 -0.00019478565 -0.025261257 0.027067296 -0.0023903952 -2229.1519 0 Loop time of 2.88226 on 1 procs for 1062 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.11167517 -2229.15185149 -2229.15185149 Force two-norm initial, final = 11.5611 0.000122994 Force max component initial, final = 10.6769 8.92496e-05 Final line search alpha, max atom move = 1 8.92496e-05 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0614 | 2.0614 | 2.0614 | 0.0 | 71.52 Neigh | 0.4225 | 0.4225 | 0.4225 | 0.0 | 14.66 Comm | 0.13858 | 0.13858 | 0.13858 | 0.0 | 4.81 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.04 Other | | 0.2584 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 334 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219565 -2229.977 -2229.977 -1286.6001 862.74337 -1125.0671 -3597.4767 -2229.977 0 219600 -2230.0231 -2230.0231 -62.061665 -34.263299 -93.017929 -58.903765 -2230.0231 0 219700 -2230.0267 -2230.0267 -10.961223 10.243065 -24.670224 -18.45651 -2230.0267 0 219800 -2230.0269 -2230.0269 -13.751945 -18.205512 -3.6804053 -19.369918 -2230.0269 0 219900 -2230.0269 -2230.0269 2.9529438 -18.756525 22.340813 5.2745429 -2230.0269 0 220000 -2230.027 -2230.027 -0.04396809 0.16295646 -0.057406085 -0.23745464 -2230.027 0 220100 -2230.027 -2230.027 -0.11893522 0.17587692 0.30332668 -0.83600925 -2230.027 0 220114 -2230.027 -2230.027 0.044930689 0.01325448 -0.03743141 0.158969 -2230.027 0 Loop time of 1.91088 on 1 procs for 549 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 = -2229.97696971 -2230.02695469 -2230.02695469 Force two-norm initial, final = 12.9765 0.000645201 Force max component initial, final = 11.8614 0.000524173 Final line search alpha, max atom move = 1 0.000524173 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 54.76 Neigh | 0.55999 | 0.55999 | 0.55999 | 0.0 | 29.31 Comm | 0.10039 | 0.10039 | 0.10039 | 0.0 | 5.25 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.04 Other | | 0.2032 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 382 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220114 -2230.853 -2230.853 -1246.6883 1060.5613 -1288.6544 -3511.9718 -2230.853 0 220200 -2230.9023 -2230.9023 -79.563371 -54.745286 -79.013971 -104.93086 -2230.9023 0 220300 -2230.9028 -2230.9028 -2.8031437 -4.4605034 -1.1755597 -2.773368 -2230.9028 0 220400 -2230.9028 -2230.9028 -8.7156135 -7.8517708 -6.8241275 -11.470942 -2230.9028 0 220500 -2230.9028 -2230.9028 -1.7693753 -2.5836692 -4.6432667 1.9188102 -2230.9028 0 220600 -2230.9028 -2230.9028 -0.44703513 -0.45533299 -0.41477886 -0.47099355 -2230.9028 0 220700 -2230.9028 -2230.9028 0.046653875 0.061072628 0.07885248 3.6515945e-05 -2230.9028 0 220800 -2230.9028 -2230.9028 0.16479787 0.0079076 0.30840804 0.17807796 -2230.9028 0 220900 -2230.9028 -2230.9028 0.049264693 0.05283403 -0.0061926225 0.10115267 -2230.9028 0 221000 -2230.9028 -2230.9028 0.024267179 0.024884636 -0.012211373 0.060128275 -2230.9028 0 221100 -2230.9028 -2230.9028 0.0030597103 -0.051344472 -0.012275282 0.072798885 -2230.9028 0 221117 -2230.9028 -2230.9028 0.1038568 0.22718296 0.066441326 0.017946124 -2230.9028 0 Loop time of 2.40282 on 1 procs for 1003 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 = -2230.85298374 -2230.90282663 -2230.90282663 Force two-norm initial, final = 13.0421 0.00080229 Force max component initial, final = 11.5763 0.000748521 Final line search alpha, max atom move = 1 0.000748521 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5581 | 1.5581 | 1.5581 | 0.0 | 64.84 Neigh | 0.50195 | 0.50195 | 0.50195 | 0.0 | 20.89 Comm | 0.09448 | 0.09448 | 0.09448 | 0.0 | 3.93 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.05 Other | | 0.2469 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 360 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221117 -2231.599 -2231.599 -1042.1488 1218.3546 -1404.8767 -2939.9242 -2231.599 0 221200 -2231.6335 -2231.6335 19.77735 35.283413 -6.918006 30.966642 -2231.6335 0 221300 -2231.6343 -2231.6343 4.2193041 4.2615748 3.3807281 5.0156094 -2231.6343 0 221400 -2231.6343 -2231.6343 1.6194114 4.4029259 -1.3927674 1.8480757 -2231.6343 0 221500 -2231.6343 -2231.6343 2.586775 4.0932741 8.8023518 -5.1353009 -2231.6343 0 221600 -2231.6343 -2231.6343 -0.13801509 0.17649165 0.16036291 -0.75089982 -2231.6343 0 221700 -2231.6343 -2231.6343 0.34002779 -0.39754689 0.67047295 0.7471573 -2231.6343 0 221800 -2231.6343 -2231.6343 0.025552378 0.003589736 0.013682484 0.059384914 -2231.6343 0 221900 -2231.6343 -2231.6343 -0.038659912 -0.014153768 -0.053887952 -0.047938016 -2231.6343 0 221954 -2231.6343 -2231.6343 0.0011289431 0.0036365386 -0.006133652 0.0058839427 -2231.6343 0 Loop time of 2.42488 on 1 procs for 837 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 = -2231.5989836 -2231.6343244 -2231.6343244 Force two-norm initial, final = 11.6429 3.28504e-05 Force max component initial, final = 9.68813 2.02113e-05 Final line search alpha, max atom move = 1 2.02113e-05 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6485 | 1.6485 | 1.6485 | 0.0 | 67.98 Neigh | 0.47682 | 0.47682 | 0.47682 | 0.0 | 19.66 Comm | 0.082369 | 0.082369 | 0.082369 | 0.0 | 3.40 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.04 Other | | 0.2159 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 364 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221954 -2232.0191 -2232.0191 -533.20841 1385.3763 -1405.7763 -1579.2252 -2232.0191 0 222000 -2232.0297 -2232.0297 -6.4998037 84.764772 -76.624812 -27.639372 -2232.0297 0 222100 -2232.0305 -2232.0305 12.191257 28.59525 12.846853 -4.8683302 -2232.0305 0 222200 -2232.0305 -2232.0305 -0.62673831 0.66389171 -0.50551522 -2.0385914 -2232.0305 0 222300 -2232.0305 -2232.0305 0.22211854 0.40217475 -0.0018438993 0.26602476 -2232.0305 0 222400 -2232.0305 -2232.0305 -0.015751932 0.28108027 -0.15511096 -0.1732251 -2232.0305 0 222500 -2232.0305 -2232.0305 0.11963722 0.168248 0.08437925 0.10628442 -2232.0305 0 222600 -2232.0305 -2232.0305 0.05562991 0.18809151 0.05181053 -0.073012309 -2232.0305 0 222700 -2232.0305 -2232.0305 -0.0094807736 -0.010359996 -0.011276928 -0.0068053963 -2232.0305 0 222800 -2232.0305 -2232.0305 -0.0026862768 -0.001491068 -0.00045428943 -0.006113473 -2232.0305 0 222900 -2232.0305 -2232.0305 -0.0045858452 -0.0067147888 -0.0022298566 -0.0048128902 -2232.0305 0 223000 -2232.0305 -2232.0305 -0.012157473 -0.023204742 -0.011559944 -0.0017077339 -2232.0305 0 223100 -2232.0305 -2232.0305 -0.00054424135 0.00046733226 -0.0011939566 -0.00090609973 -2232.0305 0 223200 -2232.0305 -2232.0305 -1.523345e-05 -6.6989745e-06 -1.1930177e-05 -2.7071197e-05 -2232.0305 0 223300 -2232.0305 -2232.0305 1.8221167e-07 6.5125245e-07 -7.9071256e-08 -2.5546189e-08 -2232.0305 0 223303 -2232.0305 -2232.0305 4.874347e-08 6.5497992e-08 1.1660935e-08 6.9071483e-08 -2232.0305 0 Loop time of 3.29124 on 1 procs for 1349 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 = -2232.019137 -2232.03051573 -2232.03051573 Force two-norm initial, final = 8.40517 4.12071e-10 Force max component initial, final = 5.203 2.27576e-10 Final line search alpha, max atom move = 1 2.27576e-10 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4778 | 2.4778 | 2.4778 | 0.0 | 75.28 Neigh | 0.41589 | 0.41589 | 0.41589 | 0.0 | 12.64 Comm | 0.11933 | 0.11933 | 0.11933 | 0.0 | 3.63 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.01 Modify | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 0.05 Other | | 0.2763 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 276 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223303 -2231.9056 -2231.9056 244.56224 1457.2031 -1298.9197 575.40331 -2231.9056 0 223400 -2231.9074 -2231.9074 1.5747869 15.958545 -18.605351 7.3711668 -2231.9074 0 223500 -2231.9074 -2231.9074 -3.3023081 -8.275751 -7.7544854 6.1233121 -2231.9074 0 223600 -2231.9074 -2231.9074 0.30662688 0.47512748 0.47537641 -0.030623269 -2231.9074 0 223700 -2231.9074 -2231.9074 0.017870592 0.052288802 -0.019329631 0.020652605 -2231.9074 0 223800 -2231.9074 -2231.9074 0.0068934549 0.0056048822 0.0018411277 0.013234355 -2231.9074 0 223900 -2231.9074 -2231.9074 0.0019115055 0.0021191597 -0.00042765448 0.0040430114 -2231.9074 0 224000 -2231.9074 -2231.9074 0.0022863094 -0.00028988082 0.002291487 0.0048573219 -2231.9074 0 224100 -2231.9074 -2231.9074 -6.1245402e-09 5.9218699e-08 1.3266411e-08 -9.085873e-08 -2231.9074 0 224105 -2231.9074 -2231.9074 4.0513166e-06 5.279846e-06 6.8371421e-06 3.6961729e-08 -2231.9074 0 Loop time of 1.6379 on 1 procs for 802 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 = -2231.90562963 -2231.9074165 -2231.9074165 Force two-norm initial, final = 6.71254 2.84975e-08 Force max component initial, final = 4.80045 2.25289e-08 Final line search alpha, max atom move = 1 2.25289e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1627 | 1.1627 | 1.1627 | 0.0 | 70.99 Neigh | 0.25205 | 0.25205 | 0.25205 | 0.0 | 15.39 Comm | 0.059296 | 0.059296 | 0.059296 | 0.0 | 3.62 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.06 Other | | 0.1627 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 234 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224105 -2231.1468 -2231.1468 1141.7802 1394.0285 -1081.5927 3112.9049 -2231.1468 0 224200 -2231.1817 -2231.1817 -44.111117 109.28307 -4.3950163 -237.2214 -2231.1817 0 224300 -2231.1822 -2231.1822 -27.3113 -17.767006 -13.969654 -50.19724 -2231.1822 0 224400 -2231.1822 -2231.1822 -7.6377529 -1.4321348 -2.9780058 -18.503118 -2231.1822 0 224500 -2231.1822 -2231.1822 1.5320036 0.45752199 1.0641128 3.0743759 -2231.1822 0 224600 -2231.1822 -2231.1822 0.1175389 0.11754749 0.11004006 0.12502914 -2231.1822 0 224700 -2231.1822 -2231.1822 0.072952396 0.01870564 0.11537911 0.084772436 -2231.1822 0 224800 -2231.1822 -2231.1822 -0.025179142 -0.091395826 0.032980133 -0.017121733 -2231.1822 0 224900 -2231.1822 -2231.1822 -0.00055549867 0.00087014658 0.0023437081 -0.0048803507 -2231.1822 0 224970 -2231.1822 -2231.1822 0.013009885 -0.014267853 0.020995785 0.032301723 -2231.1822 0 Loop time of 2.15901 on 1 procs for 865 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 = -2231.14681125 -2231.18220687 -2231.18220687 Force two-norm initial, final = 11.9873 0.000140061 Force max component initial, final = 10.2553 0.00010641 Final line search alpha, max atom move = 1 0.00010641 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3673 | 1.3673 | 1.3673 | 0.0 | 63.33 Neigh | 0.50132 | 0.50132 | 0.50132 | 0.0 | 23.22 Comm | 0.091992 | 0.091992 | 0.091992 | 0.0 | 4.26 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.05 Other | | 0.1972 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 402 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224970 -2229.8192 -2229.8192 2035.7855 1178.6962 -773.2953 5701.9555 -2229.8192 0 225000 -2229.9205 -2229.9205 -336.74911 -695.2245 -296.95056 -18.072257 -2229.9205 0 225100 -2229.9291 -2229.9291 11.303887 16.715922 6.5489291 10.646809 -2229.9291 0 225200 -2229.9297 -2229.9297 -8.4461631 -8.7271027 -6.1567376 -10.454649 -2229.9297 0 225300 -2229.9297 -2229.9297 -3.2153589 -2.4879996 -4.1049288 -3.0531482 -2229.9297 0 225400 -2229.9297 -2229.9297 -0.021244217 -0.35626949 0.29942194 -0.0068851008 -2229.9297 0 225500 -2229.9297 -2229.9297 -0.0011203996 0.0042895259 0.028977331 -0.036628056 -2229.9297 0 225600 -2229.9297 -2229.9297 0.002078572 0.00037748751 -0.003339319 0.0091975475 -2229.9297 0 225643 -2229.9297 -2229.9297 -2.2814311e-05 -0.00038529258 -0.00014500291 0.00046185256 -2229.9297 0 Loop time of 1.75693 on 1 procs for 673 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 = -2229.81924732 -2229.92969367 -2229.92969367 Force two-norm initial, final = 19.7553 4.56083e-06 Force max component initial, final = 18.7887 1.52172e-06 Final line search alpha, max atom move = 1 1.52172e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1052 | 1.1052 | 1.1052 | 0.0 | 62.91 Neigh | 0.4685 | 0.4685 | 0.4685 | 0.0 | 26.67 Comm | 0.059039 | 0.059039 | 0.059039 | 0.0 | 3.36 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.04 Other | | 0.1232 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 307 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225643 -2228.1541 -2228.1541 2689.5422 867.8447 -468.7051 7669.487 -2228.1541 0 225700 -2228.3338 -2228.3338 10.269274 94.457225 -48.151745 -15.49766 -2228.3338 0 225800 -2228.3412 -2228.3412 5.1386879 22.307814 -7.5870223 0.69527176 -2228.3412 0 225900 -2228.3415 -2228.3415 -3.4875517 -3.8611164 -2.9263701 -3.6751684 -2228.3415 0 226000 -2228.3415 -2228.3415 -0.49922062 -0.30428564 0.29941862 -1.4927948 -2228.3415 0 226100 -2228.3415 -2228.3415 0.67560643 0.51175242 0.078820196 1.4362467 -2228.3415 0 226200 -2228.3415 -2228.3415 -0.16818619 -0.15253249 -0.18578295 -0.16624314 -2228.3415 0 226300 -2228.3415 -2228.3415 -0.52479945 0.10925382 -2.297591 0.61393883 -2228.3415 0 226400 -2228.3415 -2228.3415 0.0033755093 2.4379655e-05 0.0079122787 0.0021898694 -2228.3415 0 226500 -2228.3415 -2228.3415 0.0011656085 0.00053176169 0.0013523417 0.0016127222 -2228.3415 0 226508 -2228.3415 -2228.3415 0.0032469165 0.002094923 0.0025435303 0.0051022962 -2228.3415 0 Loop time of 2.43641 on 1 procs for 865 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 = -2228.15407276 -2228.34151581 -2228.34151581 Force two-norm initial, final = 26.0213 2.00951e-05 Force max component initial, final = 25.2815 1.68173e-05 Final line search alpha, max atom move = 1 1.68173e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6095 | 1.6095 | 1.6095 | 0.0 | 66.06 Neigh | 0.52451 | 0.52451 | 0.52451 | 0.0 | 21.53 Comm | 0.092402 | 0.092402 | 0.092402 | 0.0 | 3.79 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.016105 | 0.016105 | 0.016105 | 0.0 | 0.66 Other | | 0.1936 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 388 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226508 -2226.3946 -2226.3946 2943.6898 472.23529 -242.86061 8601.6948 -2226.3946 0 226600 -2226.6201 -2226.6201 -11.889438 33.077591 19.396942 -88.142847 -2226.6201 0 226700 -2226.6222 -2226.6222 -28.063645 -55.68038 -24.085056 -4.4254988 -2226.6222 0 226800 -2226.6224 -2226.6224 -0.50461178 -1.3848034 0.52071859 -0.64975059 -2226.6224 0 226900 -2226.6224 -2226.6224 -9.0444441 -8.9850761 -6.3943754 -11.753881 -2226.6224 0 227000 -2226.6224 -2226.6224 0.7590084 1.386662 -0.025922492 0.91628565 -2226.6224 0 227100 -2226.6224 -2226.6224 0.92451498 0.57626271 0.97103912 1.2262431 -2226.6224 0 227200 -2226.6224 -2226.6224 0.86198278 0.21854312 0.81917675 1.5482285 -2226.6224 0 227300 -2226.6224 -2226.6224 1.3610498e-05 -3.8433639e-05 -0.00035351146 0.0004327766 -2226.6224 0 227382 -2226.6224 -2226.6224 -7.9506738e-09 2.3481057e-08 1.1267497e-07 -1.6000805e-07 -2226.6224 0 Loop time of 2.10187 on 1 procs for 874 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 = -2226.39459012 -2226.62239098 -2226.62239098 Force two-norm initial, final = 29.0122 1.35052e-09 Force max component initial, final = 28.3686 5.27665e-10 Final line search alpha, max atom move = 1 5.27665e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1917 | 1.1917 | 1.1917 | 0.0 | 56.70 Neigh | 0.62286 | 0.62286 | 0.62286 | 0.0 | 29.63 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 4.77 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.05 Other | | 0.1858 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 446 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227382 -2224.6997 -2224.6997 2940.5791 138.77627 -79.662495 8762.6235 -2224.6997 0 227400 -2224.8971 -2224.8971 -137.59762 -3.0292656 24.655591 -434.4192 -2224.8971 0 227500 -2224.928 -2224.928 -20.189083 -30.946293 -20.91077 -8.7101848 -2224.928 0 227600 -2224.9299 -2224.9299 -11.5868 3.7645728 -22.740729 -15.784244 -2224.9299 0 227700 -2224.9299 -2224.9299 -4.2187976 -2.0673162 -6.4446693 -4.1444072 -2224.9299 0 227800 -2224.9299 -2224.9299 0.41716507 0.68527249 1.0457079 -0.47948514 -2224.9299 0 227900 -2224.9299 -2224.9299 -0.31855819 -2.181955 -0.61413436 1.8404148 -2224.9299 0 228000 -2224.9299 -2224.9299 -0.071950012 -0.027967277 -0.096344647 -0.091538111 -2224.9299 0 228100 -2224.9299 -2224.9299 -0.13865204 -0.13908947 -0.29675497 0.01988832 -2224.9299 0 228200 -2224.9299 -2224.9299 -0.029747972 -0.033605785 -0.059812702 0.0041745702 -2224.9299 0 228300 -2224.9299 -2224.9299 -0.027537717 -0.0185848 -0.028677764 -0.035350588 -2224.9299 0 228400 -2224.9299 -2224.9299 -0.017434662 -0.004672985 -0.0083783623 -0.039252638 -2224.9299 0 228422 -2224.9299 -2224.9299 -0.0051109112 -0.025225323 0.016057358 -0.0061647686 -2224.9299 0 Loop time of 2.30694 on 1 procs for 1040 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 = -2224.69974326 -2224.92993385 -2224.92993385 Force two-norm initial, final = 29.5032 0.000118576 Force max component initial, final = 28.9158 8.32999e-05 Final line search alpha, max atom move = 1 8.32999e-05 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4672 | 1.4672 | 1.4672 | 0.0 | 63.60 Neigh | 0.53575 | 0.53575 | 0.53575 | 0.0 | 23.22 Comm | 0.10032 | 0.10032 | 0.10032 | 0.0 | 4.35 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.05 Other | | 0.2022 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 418 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228422 -2223.153 -2223.153 2758.3872 -97.895416 -4.1479882 8377.2051 -2223.153 0 228500 -2223.3559 -2223.3559 480.96349 552.91154 232.42745 657.5515 -2223.3559 0 228600 -2223.3596 -2223.3596 16.508049 26.155425 8.1297944 15.238929 -2223.3596 0 228700 -2223.3599 -2223.3599 -11.576906 -13.991143 -7.6129963 -13.12658 -2223.3599 0 228800 -2223.3599 -2223.3599 0.93581109 1.3252492 0.048252396 1.4339317 -2223.3599 0 228900 -2223.3599 -2223.3599 0.94287032 -0.93340653 1.8766618 1.8853557 -2223.3599 0 229000 -2223.3599 -2223.3599 -2.4534683 -1.2607261 -2.9464892 -3.1531896 -2223.3599 0 229100 -2223.3599 -2223.3599 -0.32900253 -0.013030522 -0.49784701 -0.47613006 -2223.3599 0 229200 -2223.3599 -2223.3599 0.079320204 0.013808793 0.18926887 0.034882947 -2223.3599 0 229300 -2223.3599 -2223.3599 -0.0010216625 -0.010969791 -0.00094409688 0.0088489002 -2223.3599 0 229400 -2223.3599 -2223.3599 0.00066700662 0.0014735289 -0.00016630219 0.00069379311 -2223.3599 0 229500 -2223.3599 -2223.3599 0.00010003121 -0.00011323509 -0.00012797936 0.00054130809 -2223.3599 0 229600 -2223.3599 -2223.3599 -5.2833232e-08 -1.5506094e-08 -8.3655435e-08 -5.9338167e-08 -2223.3599 0 229640 -2223.3599 -2223.3599 -9.2194038e-09 -2.5196941e-08 -2.3556895e-08 2.1095624e-08 -2223.3599 0 Loop time of 3.44161 on 1 procs for 1218 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 = -2223.15303827 -2223.3599228 -2223.3599228 Force two-norm initial, final = 28.1981 1.73811e-10 Force max component initial, final = 27.6602 8.32531e-11 Final line search alpha, max atom move = 1 8.32531e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3976 | 2.3976 | 2.3976 | 0.0 | 69.67 Neigh | 0.58997 | 0.58997 | 0.58997 | 0.0 | 17.14 Comm | 0.14967 | 0.14967 | 0.14967 | 0.0 | 4.35 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.04 Other | | 0.3026 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 440 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229640 -2221.7888 -2221.7888 2455.3846 -252.54997 27.468409 7591.2352 -2221.7888 0 229700 -2221.9513 -2221.9513 -568.07755 -532.75968 -707.52788 -463.94509 -2221.9513 0 229800 -2221.9583 -2221.9583 -70.121497 38.014325 -7.9099243 -240.46889 -2221.9583 0 229900 -2221.9592 -2221.9592 -8.4939293 -6.068293 -13.847403 -5.5660922 -2221.9592 0 230000 -2221.9592 -2221.9592 7.4295002 -2.249642 18.185477 6.3526657 -2221.9592 0 230100 -2221.9592 -2221.9592 0.998594 1.2443062 0.80053951 0.9509363 -2221.9592 0 230200 -2221.9592 -2221.9592 1.0098974 1.7311072 2.5420276 -1.2434425 -2221.9592 0 230300 -2221.9592 -2221.9592 -0.886644 -0.90236928 -2.0833717 0.32580897 -2221.9592 0 230400 -2221.9592 -2221.9592 -0.0065255823 -0.045172154 0.046184618 -0.020589212 -2221.9592 0 230500 -2221.9592 -2221.9592 -0.0057111017 0.0019426516 -0.010058419 -0.0090175372 -2221.9592 0 230600 -2221.9592 -2221.9592 -1.3349525e-05 -4.2881307e-05 -3.561863e-05 3.8451361e-05 -2221.9592 0 230700 -2221.9592 -2221.9592 8.2310311e-09 -2.3617795e-07 8.4567973e-08 1.7630307e-07 -2221.9592 0 230800 -2221.9592 -2221.9592 2.1728689e-08 1.0198707e-07 -6.0710825e-08 2.3909825e-08 -2221.9592 0 230886 -2221.9592 -2221.9592 3.2308769e-09 -4.191263e-09 2.6671432e-09 1.1216751e-08 -2221.9592 0 Loop time of 2.83613 on 1 procs for 1246 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 = -2221.78877967 -2221.95920375 -2221.95920375 Force two-norm initial, final = 25.5684 5.51133e-11 Force max component initial, final = 25.0796 3.70564e-11 Final line search alpha, max atom move = 1 3.70564e-11 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8945 | 1.8945 | 1.8945 | 0.0 | 66.80 Neigh | 0.56824 | 0.56824 | 0.56824 | 0.0 | 20.04 Comm | 0.10747 | 0.10747 | 0.10747 | 0.0 | 3.79 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.02 Modify | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 0.06 Other | | 0.2639 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 422 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230886 -2220.6166 -2220.6166 2164.344 -283.75522 72.167813 6704.6194 -2220.6166 0 230900 -2220.7228 -2220.7228 128.40837 77.015924 74.777087 233.43208 -2220.7228 0 231000 -2220.7473 -2220.7473 29.140327 -30.119348 88.508324 29.032006 -2220.7473 0 231100 -2220.7487 -2220.7487 -0.16927506 2.9760352 -2.5978799 -0.8859805 -2220.7487 0 231200 -2220.7487 -2220.7487 -0.99307375 -2.4687226 -0.74669885 0.23620018 -2220.7487 0 231300 -2220.7487 -2220.7487 -0.11067828 -0.42188183 -0.41656615 0.50641312 -2220.7487 0 231400 -2220.7487 -2220.7487 -0.12230237 -0.38967509 0.19062782 -0.16785984 -2220.7487 0 231500 -2220.7487 -2220.7487 -0.011589751 -0.017680002 0.090837606 -0.10792686 -2220.7487 0 231600 -2220.7487 -2220.7487 -0.00027372281 -0.00021145563 -0.00032360032 -0.00028611247 -2220.7487 0 231700 -2220.7487 -2220.7487 -2.32844e-07 -2.9179669e-06 -2.399278e-06 4.6187128e-06 -2220.7487 0 231800 -2220.7487 -2220.7487 3.2379624e-08 -2.2192116e-07 9.4528506e-08 2.2453153e-07 -2220.7487 0 231836 -2220.7487 -2220.7487 4.0506103e-08 8.7038556e-08 -7.615626e-09 4.2095379e-08 -2220.7487 0 Loop time of 2.27245 on 1 procs for 950 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 = -2220.61662779 -2220.74871824 -2220.74871824 Force two-norm initial, final = 22.5879 4.80575e-10 Force max component initial, final = 22.1624 2.87868e-10 Final line search alpha, max atom move = 1 2.87868e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4762 | 1.4762 | 1.4762 | 0.0 | 64.96 Neigh | 0.48505 | 0.48505 | 0.48505 | 0.0 | 21.34 Comm | 0.091158 | 0.091158 | 0.091158 | 0.0 | 4.01 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.05 Other | | 0.2186 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 371 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231836 -2219.6322 -2219.6322 1788.5929 -378.72773 69.343097 5675.1634 -2219.6322 0 231900 -2219.7242 -2219.7242 139.00767 -475.81634 405.97219 486.86715 -2219.7242 0 232000 -2219.7281 -2219.7281 -8.7514733 59.218573 -82.591564 -2.8814291 -2219.7281 0 232100 -2219.7282 -2219.7282 -5.0792627 -12.148595 2.1188069 -5.2079998 -2219.7282 0 232200 -2219.7282 -2219.7282 -9.133349 -6.1954476 -13.262407 -7.942192 -2219.7282 0 232300 -2219.7282 -2219.7282 0.51602161 0.36601561 0.55690567 0.62514356 -2219.7282 0 232400 -2219.7282 -2219.7282 0.15020702 2.4671585 -1.1866608 -0.82987666 -2219.7282 0 232500 -2219.7282 -2219.7282 -0.70417922 0.5460407 -0.3470409 -2.3115375 -2219.7282 0 232600 -2219.7282 -2219.7282 0.027074475 0.0069301673 0.061717571 0.012575686 -2219.7282 0 232700 -2219.7282 -2219.7282 0.13290889 0.26612161 -0.013780746 0.14638581 -2219.7282 0 232800 -2219.7282 -2219.7282 0.020341099 0.013070596 0.028794008 0.019158692 -2219.7282 0 232900 -2219.7282 -2219.7282 -4.1579526e-05 0.00045951319 0.0012726891 -0.0018569409 -2219.7282 0 233000 -2219.7282 -2219.7282 0.0091343328 0.0066743386 0.0046428676 0.016085792 -2219.7282 0 233100 -2219.7282 -2219.7282 4.5081274e-05 6.481973e-05 -3.9697381e-05 0.00011012147 -2219.7282 0 233148 -2219.7282 -2219.7282 2.7562667e-06 7.5602353e-07 -3.5178456e-06 1.1030622e-05 -2219.7282 0 Loop time of 2.91341 on 1 procs for 1312 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 = -2219.63217394 -2219.72817964 -2219.72817964 Force two-norm initial, final = 19.1488 4.33266e-08 Force max component initial, final = 18.7687 3.64798e-08 Final line search alpha, max atom move = 1 3.64798e-08 Iterations, force evaluations = 1312 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0236 | 2.0236 | 2.0236 | 0.0 | 69.46 Neigh | 0.47847 | 0.47847 | 0.47847 | 0.0 | 16.42 Comm | 0.1299 | 0.1299 | 0.1299 | 0.0 | 4.46 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.01 Modify | 0.0016372 | 0.0016372 | 0.0016372 | 0.0 | 0.06 Other | | 0.2794 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 405 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233148 -2218.8268 -2218.8268 1474.9569 -333.82697 74.213787 4684.4839 -2218.8268 0 233200 -2218.8898 -2218.8898 -0.63144515 32.37641 33.207037 -67.477783 -2218.8898 0 233300 -2218.8928 -2218.8928 4.3687473 -4.1252649 14.136479 3.0950273 -2218.8928 0 233400 -2218.8929 -2218.8929 -1.0753865 -0.16144863 -1.8811659 -1.1835449 -2218.8929 0 233500 -2218.8929 -2218.8929 -0.05371748 -3.2624727 2.4976695 0.6036508 -2218.8929 0 233600 -2218.8929 -2218.8929 0.0085038406 0.28483879 0.18406002 -0.44338729 -2218.8929 0 233700 -2218.8929 -2218.8929 -0.046346875 -0.093156296 -0.045743593 -0.00014073765 -2218.8929 0 233800 -2218.8929 -2218.8929 -0.062815301 -0.063143158 -0.19885692 0.073554175 -2218.8929 0 233826 -2218.8929 -2218.8929 -0.05185094 -0.035340422 -0.008759371 -0.11145303 -2218.8929 0 Loop time of 1.60919 on 1 procs for 678 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 = -2218.82679953 -2218.89293169 -2218.89293169 Force two-norm initial, final = 15.812 0.000472322 Force max component initial, final = 15.4989 0.00036875 Final line search alpha, max atom move = 1 0.00036875 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96758 | 0.96758 | 0.96758 | 0.0 | 60.13 Neigh | 0.43151 | 0.43151 | 0.43151 | 0.0 | 26.82 Comm | 0.078282 | 0.078282 | 0.078282 | 0.0 | 4.86 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.05 Other | | 0.1308 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 364 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233826 -2218.1925 -2218.1925 1120.0394 -342.64326 36.080345 3666.6812 -2218.1925 0 233900 -2218.2326 -2218.2326 -22.564797 48.726153 -137.29693 20.876391 -2218.2326 0 234000 -2218.2339 -2218.2339 58.073443 47.110936 27.363116 99.746279 -2218.2339 0 234100 -2218.234 -2218.234 -2.0800296 -1.9596056 -3.6763845 -0.60409878 -2218.234 0 234200 -2218.234 -2218.234 2.1617684 5.356527 -1.0949177 2.2236958 -2218.234 0 234300 -2218.234 -2218.234 0.64341442 -0.99329558 1.6974499 1.226089 -2218.234 0 234400 -2218.234 -2218.234 -0.58800764 -1.0078107 -0.4602788 -0.29593339 -2218.234 0 234500 -2218.234 -2218.234 0.088505309 0.28849295 0.11373069 -0.13670772 -2218.234 0 234600 -2218.234 -2218.234 -0.030782865 -0.054441201 -0.035317719 -0.0025896744 -2218.234 0 234607 -2218.234 -2218.234 0.027982073 0.051378709 0.01616485 0.016402661 -2218.234 0 Loop time of 1.88371 on 1 procs for 781 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 = -2218.19254005 -2218.23401058 -2218.23401058 Force two-norm initial, final = 12.4012 0.000294382 Force max component initial, final = 12.1358 0.000170104 Final line search alpha, max atom move = 1 0.000170104 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2053 | 1.2053 | 1.2053 | 0.0 | 63.98 Neigh | 0.41983 | 0.41983 | 0.41983 | 0.0 | 22.29 Comm | 0.0826 | 0.0826 | 0.0826 | 0.0 | 4.38 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.05 Other | | 0.1748 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 368 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234607 -2217.722 -2217.722 812.7926 -279.04043 10.644445 2706.7738 -2217.722 0 234700 -2217.7445 -2217.7445 4.9177646 -2.2342265 -38.519725 55.507245 -2217.7445 0 234800 -2217.745 -2217.745 1.406136 6.085631 -0.18832858 -1.6788944 -2217.745 0 234900 -2217.745 -2217.745 1.1046693 -2.0978288 1.7218413 3.6899955 -2217.745 0 235000 -2217.745 -2217.745 2.2827189 0.97969228 1.3793899 4.4890746 -2217.745 0 235100 -2217.745 -2217.745 0.0079457289 0.024181635 0.013755857 -0.014100306 -2217.745 0 235200 -2217.745 -2217.745 -0.0026169093 -0.008079967 0.0012595848 -0.0010303456 -2217.745 0 235300 -2217.745 -2217.745 -0.0033318308 -0.0083318007 -0.0043665616 0.00270287 -2217.745 0 235400 -2217.745 -2217.745 -0.00021374093 -0.00024138737 -0.0002685253 -0.00013131013 -2217.745 0 235500 -2217.745 -2217.745 -1.3591324e-06 4.8594619e-06 -1.0769708e-05 1.8328492e-06 -2217.745 0 235561 -2217.745 -2217.745 4.3203452e-07 1.346671e-06 -4.6927196e-07 4.1870457e-07 -2217.745 0 Loop time of 2.23584 on 1 procs for 954 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 = -2217.72199564 -2217.74503196 -2217.74503196 Force two-norm initial, final = 9.16464 4.93888e-09 Force max component initial, final = 8.96134 4.45947e-09 Final line search alpha, max atom move = 1 4.45947e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5161 | 1.5161 | 1.5161 | 0.0 | 67.81 Neigh | 0.4145 | 0.4145 | 0.4145 | 0.0 | 18.54 Comm | 0.093514 | 0.093514 | 0.093514 | 0.0 | 4.18 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.05 Other | | 0.2103 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 306 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235561 -2217.4074 -2217.4074 559.29459 -179.98762 29.710867 1828.1605 -2217.4074 0 235600 -2217.4169 -2217.4169 -270.18499 -124.29751 -168.4714 -517.78606 -2217.4169 0 235700 -2217.4178 -2217.4178 -4.1628838 -2.0313406 -7.6445259 -2.812785 -2217.4178 0 235800 -2217.4179 -2217.4179 -0.36999576 0.14789994 -0.91280945 -0.34507777 -2217.4179 0 235900 -2217.4179 -2217.4179 -0.36903729 0.10481822 -0.27668625 -0.93524382 -2217.4179 0 236000 -2217.4179 -2217.4179 -0.021529278 -0.019646858 -0.0016415973 -0.04329938 -2217.4179 0 236100 -2217.4179 -2217.4179 -0.0056259295 0.0041857457 -0.0037417612 -0.017321773 -2217.4179 0 236200 -2217.4179 -2217.4179 -7.405524e-05 0.00023034289 -0.00084139677 0.00038888816 -2217.4179 0 236300 -2217.4179 -2217.4179 2.4967728e-07 -9.3129652e-06 1.13673e-05 -1.3053033e-06 -2217.4179 0 236307 -2217.4179 -2217.4179 2.8477957e-06 -6.197328e-05 -1.0729883e-05 8.124655e-05 -2217.4179 0 Loop time of 1.70011 on 1 procs for 746 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 = -2217.40739962 -2217.41789479 -2217.41789479 Force two-norm initial, final = 6.18554 3.40705e-07 Force max component initial, final = 6.05378 2.69041e-07 Final line search alpha, max atom move = 1 2.69041e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1972 | 1.1972 | 1.1972 | 0.0 | 70.42 Neigh | 0.29735 | 0.29735 | 0.29735 | 0.0 | 17.49 Comm | 0.062785 | 0.062785 | 0.062785 | 0.0 | 3.69 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.06 Other | | 0.1416 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 260 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236307 -2217.2449 -2217.2449 295.99152 -65.159202 25.294768 927.83899 -2217.2449 0 236400 -2217.2476 -2217.2476 -39.115463 -67.819837 26.056361 -75.582913 -2217.2476 0 236500 -2217.2477 -2217.2477 0.2009011 -1.0807322 1.7292055 -0.045770004 -2217.2477 0 236600 -2217.2477 -2217.2477 -0.80562273 -1.9453065 -0.96212753 0.4905658 -2217.2477 0 236700 -2217.2477 -2217.2477 0.18611324 -0.61336576 0.73372631 0.43797919 -2217.2477 0 236725 -2217.2477 -2217.2477 0.00022091341 -0.027239767 0.017908457 0.0099940502 -2217.2477 0 Loop time of 0.952577 on 1 procs for 418 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 = -2217.24486609 -2217.24768488 -2217.24768488 Force two-norm initial, final = 3.13473 0.000234776 Force max component initial, final = 3.07291 9.02226e-05 Final line search alpha, max atom move = 1 9.02226e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58307 | 0.58307 | 0.58307 | 0.0 | 61.21 Neigh | 0.24649 | 0.24649 | 0.24649 | 0.0 | 25.88 Comm | 0.041148 | 0.041148 | 0.041148 | 0.0 | 4.32 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.06 Other | | 0.08118 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 216 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236725 -2217.2332 -2217.2332 52.559237 30.706283 11.738606 115.23282 -2217.2332 0 236800 -2217.2332 -2217.2332 -0.42098183 -0.11711595 -0.71642143 -0.42940811 -2217.2332 0 236900 -2217.2332 -2217.2332 -0.037188798 -0.074462036 -0.13146987 0.094365512 -2217.2332 0 237000 -2217.2332 -2217.2332 0.25354731 0.11609901 0.47218207 0.17236085 -2217.2332 0 237061 -2217.2332 -2217.2332 -0.072244736 0.086899889 -0.15110081 -0.15253329 -2217.2332 0 Loop time of 0.80853 on 1 procs for 336 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 = -2217.23319359 -2217.23322466 -2217.23322466 Force two-norm initial, final = 0.400558 0.000908276 Force max component initial, final = 0.381669 0.000505216 Final line search alpha, max atom move = 1 0.000505216 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6044 | 0.6044 | 0.6044 | 0.0 | 74.75 Neigh | 0.10268 | 0.10268 | 0.10268 | 0.0 | 12.70 Comm | 0.027568 | 0.027568 | 0.027568 | 0.0 | 3.41 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.06 Other | | 0.07335 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237061 -2217.3716 -2217.3716 -243.33455 49.826742 -24.857964 -754.97243 -2217.3716 0 237100 -2217.3734 -2217.3734 -10.481053 -23.164629 1.3198531 -9.5983836 -2217.3734 0 237200 -2217.3735 -2217.3735 2.1248171 -2.4639503 -17.877441 26.715843 -2217.3735 0 237300 -2217.3735 -2217.3735 0.5043359 0.31815436 1.3274966 -0.13264324 -2217.3735 0 237400 -2217.3735 -2217.3735 -0.077894658 -0.20598225 0.11794713 -0.14564886 -2217.3735 0 237500 -2217.3735 -2217.3735 0.3369755 0.14201449 0.78337783 0.085534193 -2217.3735 0 237600 -2217.3735 -2217.3735 -0.038269307 0.038055041 -0.10196488 -0.050898078 -2217.3735 0 237611 -2217.3735 -2217.3735 0.074917966 0.07320984 0.1327869 0.018757155 -2217.3735 0 Loop time of 1.58307 on 1 procs for 550 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 = -2217.37163953 -2217.3735216 -2217.3735216 Force two-norm initial, final = 2.54892 0.000563454 Force max component initial, final = 2.50062 0.00043979 Final line search alpha, max atom move = 1 0.00043979 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0639 | 1.0639 | 1.0639 | 0.0 | 67.20 Neigh | 0.31148 | 0.31148 | 0.31148 | 0.0 | 19.68 Comm | 0.064718 | 0.064718 | 0.064718 | 0.0 | 4.09 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.04 Other | | 0.1422 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 238 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237611 -2217.6612 -2217.6612 -479.28186 153.68378 -24.636611 -1566.8927 -2217.6612 0 237700 -2217.6692 -2217.6692 -0.24313286 -62.84128 172.61974 -110.50786 -2217.6692 0 237800 -2217.6695 -2217.6695 -0.37734558 10.606066 -5.2246904 -6.5134119 -2217.6695 0 237900 -2217.6695 -2217.6695 0.17449931 0.47010224 0.38560412 -0.33220844 -2217.6695 0 238000 -2217.6695 -2217.6695 -0.19078693 1.295551 -0.44908605 -1.4188257 -2217.6695 0 238100 -2217.6695 -2217.6695 -0.39465113 1.039245 -1.5038748 -0.71932356 -2217.6695 0 238200 -2217.6695 -2217.6695 0.46113837 0.34602053 0.17172671 0.86566788 -2217.6695 0 238300 -2217.6695 -2217.6695 -0.17539593 -0.41034168 0.2133716 -0.3292177 -2217.6695 0 238359 -2217.6695 -2217.6695 0.078925974 0.10450362 0.090173548 0.042100759 -2217.6695 0 Loop time of 2.36972 on 1 procs for 748 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 = -2217.66124764 -2217.66952831 -2217.66952831 Force two-norm initial, final = 5.3015 0.000524404 Force max component initial, final = 5.18951 0.000346064 Final line search alpha, max atom move = 1 0.000346064 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4739 | 1.4739 | 1.4739 | 0.0 | 62.20 Neigh | 0.5596 | 0.5596 | 0.5596 | 0.0 | 23.61 Comm | 0.0891 | 0.0891 | 0.0891 | 0.0 | 3.76 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.04 Other | | 0.246 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 300 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238359 -2218.1066 -2218.1066 -729.57747 200.48978 -27.358163 -2361.864 -2218.1066 0 238400 -2218.1245 -2218.1245 82.068682 -136.84535 -148.32707 531.37846 -2218.1245 0 238500 -2218.1257 -2218.1257 11.398679 66.465068 9.6437743 -41.912804 -2218.1257 0 238600 -2218.1258 -2218.1258 -10.615331 -4.2201959 -1.7250553 -25.900741 -2218.1258 0 238700 -2218.1258 -2218.1258 -3.5681625 -5.8445973 1.6116239 -6.4715141 -2218.1258 0 238800 -2218.1258 -2218.1258 0.18048968 0.49516909 0.39406132 -0.34776136 -2218.1258 0 238900 -2218.1258 -2218.1258 0.64521785 -0.081071002 1.4592495 0.5574751 -2218.1258 0 239000 -2218.1258 -2218.1258 0.044684267 0.0051983565 0.00098908225 0.12786536 -2218.1258 0 239100 -2218.1258 -2218.1258 -0.107924 -0.098180353 -0.1746538 -0.050937851 -2218.1258 0 239200 -2218.1258 -2218.1258 -0.0039396372 -0.063155738 0.020138264 0.031198562 -2218.1258 0 239300 -2218.1258 -2218.1258 -0.013896184 -0.0045871373 -0.020912171 -0.016189243 -2218.1258 0 239400 -2218.1258 -2218.1258 -3.4328685e-05 7.5108011e-05 -0.0003579203 0.00017982624 -2218.1258 0 239500 -2218.1258 -2218.1258 1.289377e-07 -5.5777723e-06 -6.709612e-06 1.2674197e-05 -2218.1258 0 239581 -2218.1258 -2218.1258 1.2262528e-08 -1.6250371e-08 2.6157687e-08 2.6880266e-08 -2218.1258 0 Loop time of 2.65154 on 1 procs for 1222 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 = -2218.10655786 -2218.1258222 -2218.1258222 Force two-norm initial, final = 7.98206 2.55975e-10 Force max component initial, final = 7.8214 8.90147e-11 Final line search alpha, max atom move = 1 8.90147e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8601 | 1.8601 | 1.8601 | 0.0 | 70.15 Neigh | 0.43036 | 0.43036 | 0.43036 | 0.0 | 16.23 Comm | 0.098686 | 0.098686 | 0.098686 | 0.0 | 3.72 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.01 Modify | 0.0015085 | 0.0015085 | 0.0015085 | 0.0 | 0.06 Other | | 0.2605 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 360 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239581 -2218.7144 -2218.7144 -990.6255 241.33601 -50.583801 -3162.6287 -2218.7144 0 239600 -2218.7432 -2218.7432 46.711182 -224.97473 -99.145475 464.25375 -2218.7432 0 239700 -2218.7489 -2218.7489 -0.25711109 -45.698347 -15.002191 59.929204 -2218.7489 0 239800 -2218.7494 -2218.7494 2.1626221 -11.282089 -1.1050475 18.875002 -2218.7494 0 239900 -2218.7495 -2218.7495 -0.63828206 1.085189 0.11556166 -3.1155968 -2218.7495 0 240000 -2218.7495 -2218.7495 0.20598737 -3.8903569 3.344759 1.16356 -2218.7495 0 240100 -2218.7495 -2218.7495 0.56124805 0.61640495 -1.6350917 2.7024309 -2218.7495 0 240200 -2218.7495 -2218.7495 -0.50964443 -0.86315353 -0.29509167 -0.37068808 -2218.7495 0 240215 -2218.7495 -2218.7495 0.073551413 0.080584558 0.18334625 -0.043276572 -2218.7495 0 Loop time of 1.63695 on 1 procs for 634 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 = -2218.71438743 -2218.74946894 -2218.74946894 Force two-norm initial, final = 10.6799 0.000773875 Force max component initial, final = 10.471 0.000606883 Final line search alpha, max atom move = 1 0.000606883 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90444 | 0.90444 | 0.90444 | 0.0 | 55.25 Neigh | 0.51982 | 0.51982 | 0.51982 | 0.0 | 31.76 Comm | 0.087779 | 0.087779 | 0.087779 | 0.0 | 5.36 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.05 Other | | 0.124 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 402 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240215 -2219.4929 -2219.4929 -1219.3492 298.13945 -49.794629 -3906.3923 -2219.4929 0 240300 -2219.546 -2219.546 -162.2697 -314.23511 -237.72515 65.151173 -2219.546 0 240400 -2219.548 -2219.548 -60.476736 9.7780267 -7.8288318 -183.3794 -2219.548 0 240500 -2219.5481 -2219.5481 -0.88754666 1.270496 2.4293424 -6.3624783 -2219.5481 0 240600 -2219.5481 -2219.5481 -2.0377785 -1.0220984 -2.1003498 -2.9908873 -2219.5481 0 240700 -2219.5481 -2219.5481 -0.047318842 1.486587 0.2775725 -1.906116 -2219.5481 0 240800 -2219.5481 -2219.5481 -0.0037308618 -0.035520469 -0.024142992 0.048470876 -2219.5481 0 240870 -2219.5481 -2219.5481 0.020792135 -0.0039289338 0.055505199 0.010800139 -2219.5481 0 Loop time of 1.76244 on 1 procs for 655 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 = -2219.49290382 -2219.54812331 -2219.54812331 Force two-norm initial, final = 13.1934 0.000222437 Force max component initial, final = 12.93 0.000183663 Final line search alpha, max atom move = 1 0.000183663 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1054 | 1.1054 | 1.1054 | 0.0 | 62.72 Neigh | 0.44982 | 0.44982 | 0.44982 | 0.0 | 25.52 Comm | 0.080644 | 0.080644 | 0.080644 | 0.0 | 4.58 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.04 Other | | 0.1257 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 358 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240870 -2220.4496 -2220.4496 -1490.8346 281.90063 -70.304699 -4684.0999 -2220.4496 0 240900 -2220.5235 -2220.5235 -1073.5611 -1236.9467 -1402.3435 -581.39316 -2220.5235 0 241000 -2220.5297 -2220.5297 12.600987 30.475571 25.839732 -18.512344 -2220.5297 0 241100 -2220.5301 -2220.5301 2.0591886 9.4191506 -9.0453188 5.8037339 -2220.5301 0 241200 -2220.5301 -2220.5301 2.9294879 0.33372737 0.64431068 7.8104257 -2220.5301 0 241300 -2220.5301 -2220.5301 -0.53674288 0.44999758 -1.7500903 -0.31013588 -2220.5301 0 241400 -2220.5301 -2220.5301 1.01825 -0.34747627 1.8284938 1.5737324 -2220.5301 0 241427 -2220.5301 -2220.5301 0.018063373 0.080823985 0.073803831 -0.1004377 -2220.5301 0 Loop time of 1.20147 on 1 procs for 557 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 = -2220.44955737 -2220.53014148 -2220.53014148 Force two-norm initial, final = 15.7999 0.00051526 Force max component initial, final = 15.4988 0.00033233 Final line search alpha, max atom move = 1 0.00033233 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72475 | 0.72475 | 0.72475 | 0.0 | 60.32 Neigh | 0.31761 | 0.31761 | 0.31761 | 0.0 | 26.44 Comm | 0.048772 | 0.048772 | 0.048772 | 0.0 | 4.06 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.05 Other | | 0.1096 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 338 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241427 -2221.5912 -2221.5912 -1730.882 267.84832 -59.842735 -5400.6515 -2221.5912 0 241500 -2221.6973 -2221.6973 -22.94534 283.94692 -472.28226 119.49932 -2221.6973 0 241600 -2221.7008 -2221.7008 1.1308977 5.5434093 -2.8455789 0.69486263 -2221.7008 0 241700 -2221.7008 -2221.7008 -15.465407 -12.367603 -15.554161 -18.474457 -2221.7008 0 241800 -2221.7009 -2221.7009 -5.2894846 0.24969249 0.84993041 -16.968077 -2221.7009 0 241900 -2221.7009 -2221.7009 -0.97111991 -2.3398238 -3.0809348 2.5073988 -2221.7009 0 242000 -2221.7009 -2221.7009 -0.0011113391 -0.2306476 0.11978522 0.10752837 -2221.7009 0 242100 -2221.7009 -2221.7009 0.21621854 0.22013444 0.015021714 0.41349947 -2221.7009 0 242200 -2221.7009 -2221.7009 0.0038258077 -0.017612913 -0.0082802636 0.0373706 -2221.7009 0 242221 -2221.7009 -2221.7009 -0.0060173815 -0.0046076605 -0.016075669 0.0026311854 -2221.7009 0 Loop time of 1.60698 on 1 procs for 794 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 = -2221.59120553 -2221.70085726 -2221.70085726 Force two-norm initial, final = 18.2048 8.19304e-05 Force max component initial, final = 17.8624 5.31472e-05 Final line search alpha, max atom move = 1 5.31472e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0219 | 1.0219 | 1.0219 | 0.0 | 63.59 Neigh | 0.39361 | 0.39361 | 0.39361 | 0.0 | 24.49 Comm | 0.066023 | 0.066023 | 0.066023 | 0.0 | 4.11 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.05 Other | | 0.1244 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 417 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242221 -2222.9195 -2222.9195 -1975.331 191.12185 -55.818933 -6061.2959 -2222.9195 0 242300 -2223.059 -2223.059 -1.6954837 95.190386 -85.581957 -14.69488 -2223.059 0 242400 -2223.0612 -2223.0612 47.440843 -34.581132 68.820777 108.08288 -2223.0612 0 242500 -2223.0614 -2223.0614 -0.63112155 -42.696713 10.202277 30.601071 -2223.0614 0 242600 -2223.0614 -2223.0614 -0.46818959 -0.78788283 -0.61524291 -0.0014430269 -2223.0614 0 242700 -2223.0614 -2223.0614 0.21878454 0.87173957 -0.80452997 0.58914401 -2223.0614 0 242800 -2223.0614 -2223.0614 0.36530858 0.20207456 0.72468742 0.16916374 -2223.0614 0 242900 -2223.0614 -2223.0614 -0.0045358809 0.035552743 -0.028432712 -0.020727674 -2223.0614 0 243000 -2223.0614 -2223.0614 0.00025237518 -0.0026802485 0.0018139953 0.0016233787 -2223.0614 0 243100 -2223.0614 -2223.0614 6.4131476e-05 2.0942941e-05 0.00013277878 3.8672702e-05 -2223.0614 0 243198 -2223.0614 -2223.0614 6.4956736e-07 2.9650208e-07 7.4265647e-07 9.0954354e-07 -2223.0614 0 Loop time of 2.12086 on 1 procs for 977 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 = -2222.91952564 -2223.06141462 -2223.06141462 Force two-norm initial, final = 20.4152 4.00622e-09 Force max component initial, final = 20.0379 3.0069e-09 Final line search alpha, max atom move = 1 3.0069e-09 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4257 | 1.4257 | 1.4257 | 0.0 | 67.22 Neigh | 0.428 | 0.428 | 0.428 | 0.0 | 20.18 Comm | 0.10829 | 0.10829 | 0.10829 | 0.0 | 5.11 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.05 Other | | 0.1576 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 461 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243198 -2224.426 -2224.426 -2153.8943 120.64106 4.0172083 -6586.3412 -2224.426 0 243200 -2224.4339 -2224.4339 -648.42536 -867.28832 -875.01086 -202.9769 -2224.4339 0 243300 -2224.5944 -2224.5944 -134.98563 -309.82282 -252.88253 157.74848 -2224.5944 0 243400 -2224.5975 -2224.5975 1.1481937 4.4134217 -1.207632 0.23879136 -2224.5975 0 243500 -2224.5975 -2224.5975 7.0928204 7.7944479 11.041984 2.4420291 -2224.5975 0 243600 -2224.5975 -2224.5975 -5.9697103 -10.251643 2.4083542 -10.065842 -2224.5975 0 243700 -2224.5975 -2224.5975 0.36508033 7.1995886 -1.6198194 -4.4845282 -2224.5975 0 243800 -2224.5975 -2224.5975 0.55896236 0.40974679 0.50253733 0.76460297 -2224.5975 0 243900 -2224.5975 -2224.5975 0.019771383 0.026684297 0.0020606559 0.030569197 -2224.5975 0 243919 -2224.5975 -2224.5975 0.054183468 0.049031375 0.043016752 0.070502276 -2224.5975 0 Loop time of 1.97815 on 1 procs for 721 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 = -2224.42600293 -2224.59749824 -2224.59749824 Force two-norm initial, final = 22.176 0.000335765 Force max component initial, final = 21.7621 0.000232957 Final line search alpha, max atom move = 1 0.000232957 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1925 | 1.1925 | 1.1925 | 0.0 | 60.28 Neigh | 0.55811 | 0.55811 | 0.55811 | 0.0 | 28.21 Comm | 0.079069 | 0.079069 | 0.079069 | 0.0 | 4.00 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.04 Other | | 0.1474 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 470 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243919 -2226.0744 -2226.0744 -2306.41 -66.987396 70.934145 -6923.1768 -2226.0744 0 244000 -2226.2638 -2226.2638 -13.007471 -4.5612396 -25.544412 -8.9167627 -2226.2638 0 244100 -2226.2678 -2226.2678 -35.08221 -48.672472 -67.268429 10.694272 -2226.2678 0 244200 -2226.2679 -2226.2679 0.1538648 2.6071264 0.69697305 -2.842505 -2226.2679 0 244300 -2226.2679 -2226.2679 2.5054639 4.5229822 1.9184061 1.0750033 -2226.2679 0 244400 -2226.2679 -2226.2679 -0.32101115 0.13790183 0.082098279 -1.1830336 -2226.2679 0 244500 -2226.2679 -2226.2679 0.43759999 -0.038512492 0.87066197 0.48065048 -2226.2679 0 244600 -2226.2679 -2226.2679 -0.30005269 -0.69291088 -0.38948543 0.18223823 -2226.2679 0 244700 -2226.2679 -2226.2679 -0.11867792 -0.15613528 -0.12715213 -0.072746349 -2226.2679 0 244736 -2226.2679 -2226.2679 0.43366435 0.2976773 0.30182416 0.7014916 -2226.2679 0 Loop time of 2.36856 on 1 procs for 817 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.07444686 -2226.26788479 -2226.26788479 Force two-norm initial, final = 23.3084 0.00279169 Force max component initial, final = 22.8619 0.00231662 Final line search alpha, max atom move = 1 0.00231662 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4119 | 1.4119 | 1.4119 | 0.0 | 59.61 Neigh | 0.6698 | 0.6698 | 0.6698 | 0.0 | 28.28 Comm | 0.094317 | 0.094317 | 0.094317 | 0.0 | 3.98 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.04 Other | | 0.1913 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 411 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244736 -2227.7888 -2227.7888 -2344.9581 -300.35328 182.07698 -6916.5981 -2227.7888 0 244800 -2227.9747 -2227.9747 -152.0416 -596.34878 124.49292 15.731059 -2227.9747 0 244900 -2227.9849 -2227.9849 11.459751 114.39147 -71.371231 -8.6409898 -2227.9849 0 245000 -2227.9856 -2227.9856 -20.279474 -39.640144 -22.382862 1.1845828 -2227.9856 0 245100 -2227.9856 -2227.9856 -4.596753 -17.120574 -0.1402782 3.470593 -2227.9856 0 245200 -2227.9856 -2227.9856 -3.4228919 -2.6346527 -4.1870781 -3.4469449 -2227.9856 0 245300 -2227.9856 -2227.9856 0.10761899 0.096935169 0.1378629 0.088058889 -2227.9856 0 245400 -2227.9856 -2227.9856 0.31589983 0.15527434 0.40505351 0.38737163 -2227.9856 0 245500 -2227.9856 -2227.9856 0.064378348 0.10941876 0.023093083 0.060623199 -2227.9856 0 245507 -2227.9856 -2227.9856 -0.13575299 -0.28773214 0.043647461 -0.1631743 -2227.9856 0 Loop time of 2.05832 on 1 procs for 771 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 = -2227.7887587 -2227.98564494 -2227.98564494 Force two-norm initial, final = 23.314 0.00112434 Force max component initial, final = 22.8267 0.00094894 Final line search alpha, max atom move = 1 0.00094894 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2126 | 1.2126 | 1.2126 | 0.0 | 58.91 Neigh | 0.58373 | 0.58373 | 0.58373 | 0.0 | 28.36 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 5.54 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.05 Other | | 0.1467 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 Neighbor list builds = 454 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245507 -2229.4374 -2229.4374 -2228.6766 -607.91134 345.65207 -6423.7705 -2229.4374 0 245600 -2229.6067 -2229.6067 -16.815027 10.551321 -3.0137419 -57.982659 -2229.6067 0 245700 -2229.6086 -2229.6086 3.0566776 -3.4024829 -9.6907841 22.2633 -2229.6086 0 245800 -2229.6087 -2229.6087 -8.4359948 2.0396043 -22.234365 -5.1132237 -2229.6087 0 245900 -2229.6087 -2229.6087 2.050072 2.6909379 5.061742 -1.602464 -2229.6087 0 246000 -2229.6087 -2229.6087 -0.066758091 -0.099249577 -0.051170739 -0.049853957 -2229.6087 0 246100 -2229.6087 -2229.6087 -0.093865034 0.17950738 -0.26375687 -0.19734561 -2229.6087 0 246200 -2229.6087 -2229.6087 0.0097960509 -0.010781879 0.00652202 0.033648012 -2229.6087 0 246300 -2229.6087 -2229.6087 0.0068046446 0.0072878085 0.0055021246 0.0076240008 -2229.6087 0 246400 -2229.6087 -2229.6087 1.9183848e-05 2.1671327e-05 2.2552874e-05 1.3327344e-05 -2229.6087 0 246408 -2229.6087 -2229.6087 -5.8150324e-06 -3.3348146e-06 -3.7422711e-05 2.3312428e-05 -2229.6087 0 Loop time of 2.20545 on 1 procs for 901 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 = -2229.43743967 -2229.60869878 -2229.60869878 Force two-norm initial, final = 21.7478 1.61241e-07 Force max component initial, final = 21.1881 1.23369e-07 Final line search alpha, max atom move = 1 1.23369e-07 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3965 | 1.3965 | 1.3965 | 0.0 | 63.32 Neigh | 0.50553 | 0.50553 | 0.50553 | 0.0 | 22.92 Comm | 0.082325 | 0.082325 | 0.082325 | 0.0 | 3.73 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.05 Other | | 0.2197 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 416 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246408 -2230.8252 -2230.8252 -1841.1189 -929.41719 612.22488 -5206.1644 -2230.8252 0 246500 -2230.9358 -2230.9358 -162.05007 -497.10358 7.944899 3.0084772 -2230.9358 0 246600 -2230.9376 -2230.9376 -7.2484922 -10.455985 -4.1319424 -7.1575493 -2230.9376 0 246700 -2230.9377 -2230.9377 -0.070754845 1.6512349 -0.84378649 -1.019713 -2230.9377 0 246800 -2230.9377 -2230.9377 2.0685585 6.2757036 1.2833173 -1.3533454 -2230.9377 0 246900 -2230.9377 -2230.9377 0.20797602 0.29737231 0.025974936 0.30058081 -2230.9377 0 246937 -2230.9377 -2230.9377 0.13826139 0.13361135 0.069902742 0.21127008 -2230.9377 0 Loop time of 1.24636 on 1 procs for 529 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 = -2230.82520642 -2230.93767147 -2230.93767147 Force two-norm initial, final = 17.9105 0.00085636 Force max component initial, final = 17.163 0.000696555 Final line search alpha, max atom move = 1 0.000696555 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68306 | 0.68306 | 0.68306 | 0.0 | 54.80 Neigh | 0.41042 | 0.41042 | 0.41042 | 0.0 | 32.93 Comm | 0.052791 | 0.052791 | 0.052791 | 0.0 | 4.24 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.05 Other | | 0.09939 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 Neighbor list builds = 396 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246937 -2231.727 -2231.727 -1213.0113 -1239.525 915.67866 -3315.1877 -2231.727 0 247000 -2231.7704 -2231.7704 -7.8917831 6.6610307 -45.749385 15.413005 -2231.7704 0 247100 -2231.7716 -2231.7716 17.986187 31.291194 1.7177707 20.949597 -2231.7716 0 247200 -2231.7717 -2231.7717 -2.0439631 -3.3773572 -3.1457264 0.39119416 -2231.7717 0 247300 -2231.7717 -2231.7717 -0.017443848 -0.8415193 0.17864542 0.61054234 -2231.7717 0 247400 -2231.7717 -2231.7717 -0.018938249 -0.30248925 0.3354269 -0.089752399 -2231.7717 0 247500 -2231.7717 -2231.7717 0.11236174 0.10730486 0.3231185 -0.093338143 -2231.7717 0 247600 -2231.7717 -2231.7717 0.0076908007 0.11379488 -0.18658908 0.095866595 -2231.7717 0 247700 -2231.7717 -2231.7717 -0.032393842 0.3513697 -0.26742142 -0.18112981 -2231.7717 0 247800 -2231.7717 -2231.7717 0.0045925169 -0.033631941 0.024125685 0.023283807 -2231.7717 0 247900 -2231.7717 -2231.7717 0.00024965125 -0.0014959768 -0.00022995299 0.0024748835 -2231.7717 0 248000 -2231.7717 -2231.7717 0.0031938708 -0.00038924554 -0.0011844241 0.011155282 -2231.7717 0 248100 -2231.7717 -2231.7717 8.681727e-08 3.3724827e-08 1.6255068e-07 6.4176308e-08 -2231.7717 0 248180 -2231.7717 -2231.7717 -1.126876e-07 -8.1404265e-08 -6.3851013e-08 -1.9280751e-07 -2231.7717 0 Loop time of 2.45566 on 1 procs for 1243 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 = -2231.72698634 -2231.77165838 -2231.77165838 Force two-norm initial, final = 12.2627 8.75938e-10 Force max component initial, final = 10.9247 6.35407e-10 Final line search alpha, max atom move = 1 6.35407e-10 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7665 | 1.7665 | 1.7665 | 0.0 | 71.94 Neigh | 0.37816 | 0.37816 | 0.37816 | 0.0 | 15.40 Comm | 0.093738 | 0.093738 | 0.093738 | 0.0 | 3.82 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 0.06 Other | | 0.2156 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 344 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248180 -2232.0045 -2232.0045 -402.05976 -1453.8953 1249.7615 -1002.0455 -2232.0045 0 248200 -2232.0083 -2232.0083 14.487166 17.819178 15.002712 10.639607 -2232.0083 0 248300 -2232.0088 -2232.0088 32.451649 72.250987 2.2270514 22.876908 -2232.0088 0 248400 -2232.0088 -2232.0088 1.0269918 1.2490591 0.47609555 1.3558208 -2232.0088 0 248500 -2232.0088 -2232.0088 0.12220471 0.12480386 0.091795565 0.1500147 -2232.0088 0 248600 -2232.0088 -2232.0088 0.012219884 -0.036738723 0.063813247 0.0095851289 -2232.0088 0 248700 -2232.0088 -2232.0088 0.051815663 0.20061659 -0.1043748 0.059205202 -2232.0088 0 248800 -2232.0088 -2232.0088 0.1113798 -0.19412613 0.31950503 0.2087605 -2232.0088 0 248900 -2232.0088 -2232.0088 -0.00061995285 0.0013626054 -0.0022248493 -0.00099761463 -2232.0088 0 249000 -2232.0088 -2232.0088 0.00024151521 0.0011305854 0.00048923355 -0.00089527336 -2232.0088 0 249100 -2232.0088 -2232.0088 0.00011761768 -0.00018725391 0.00050278291 3.7324043e-05 -2232.0088 0 249152 -2232.0088 -2232.0088 0.00034526477 -0.00068341851 0.0014200035 0.0002992093 -2232.0088 0 Loop time of 1.68874 on 1 procs for 972 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 = -2232.00449291 -2232.00883282 -2232.00883282 Force two-norm initial, final = 7.15692 7.3822e-06 Force max component initial, final = 4.78989 4.67697e-06 Final line search alpha, max atom move = 1 4.67697e-06 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2066 | 1.2066 | 1.2066 | 0.0 | 71.45 Neigh | 0.2678 | 0.2678 | 0.2678 | 0.0 | 15.86 Comm | 0.071449 | 0.071449 | 0.071449 | 0.0 | 4.23 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.06 Other | | 0.1417 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 248 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249152 -2231.6953 -2231.6953 451.97255 -1455.325 1478.8064 1332.4362 -2231.6953 0 249200 -2231.7026 -2231.7026 -18.751909 -50.197753 10.657461 -16.715435 -2231.7026 0 249300 -2231.7029 -2231.7029 2.4661152 6.9431295 -7.2759196 7.7311356 -2231.7029 0 249400 -2231.703 -2231.703 -2.9926311 -5.2691584 -0.30535696 -3.4033779 -2231.703 0 249500 -2231.703 -2231.703 0.97194599 3.2080673 1.1342113 -1.4264406 -2231.703 0 249600 -2231.703 -2231.703 -0.21455243 -0.11630752 -0.20318426 -0.32416551 -2231.703 0 249663 -2231.703 -2231.703 0.0012450012 -0.00011148796 -0.0064614171 0.010307909 -2231.703 0 Loop time of 1.80149 on 1 procs for 511 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.6953072 -2231.70301068 -2231.70301068 Force two-norm initial, final = 8.17697 7.77429e-05 Force max component initial, final = 4.87158 3.39558e-05 Final line search alpha, max atom move = 1 3.39558e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1024 | 1.1024 | 1.1024 | 0.0 | 61.19 Neigh | 0.45442 | 0.45442 | 0.45442 | 0.0 | 25.22 Comm | 0.085089 | 0.085089 | 0.085089 | 0.0 | 4.72 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.03 Other | | 0.1589 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 254 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249663 -2230.9246 -2230.9246 1192.1341 234.56635 70.009517 3271.8264 -2230.9246 0 249700 -2230.9585 -2230.9585 -64.08349 -59.626173 -47.382352 -85.241944 -2230.9585 0 249800 -2230.9619 -2230.9619 -34.196902 -64.947994 -19.02604 -18.616674 -2230.9619 0 249900 -2230.9621 -2230.9621 14.476692 4.5360063 0.59251959 38.301551 -2230.9621 0 250000 -2230.9621 -2230.9621 2.5138884 6.2361454 4.9383565 -3.6328368 -2230.9621 0 250100 -2230.9621 -2230.9621 1.031478 -1.3482196 -2.603683 7.0463366 -2230.9621 0 250200 -2230.9621 -2230.9621 0.087063962 0.25321298 -0.12040154 0.12838045 -2230.9621 0 250300 -2230.9621 -2230.9621 -0.002125589 -0.010789818 -0.0026125337 0.007025585 -2230.9621 0 250400 -2230.9621 -2230.9621 -0.007112611 -0.004965552 -0.010295789 -0.0060764922 -2230.9621 0 250490 -2230.9621 -2230.9621 -0.001671048 -0.0046953303 -0.0033306903 0.0030128767 -2230.9621 0 Loop time of 2.08255 on 1 procs for 827 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 = -2230.92458481 -2230.96209682 -2230.96209682 Force two-norm initial, final = 11.0415 2.6096e-05 Force max component initial, final = 10.7792 1.54727e-05 Final line search alpha, max atom move = 1 1.54727e-05 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.353 | 1.353 | 1.353 | 0.0 | 64.97 Neigh | 0.43022 | 0.43022 | 0.43022 | 0.0 | 20.66 Comm | 0.091566 | 0.091566 | 0.091566 | 0.0 | 4.40 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.05 Other | | 0.2065 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 386 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250490 -2230.1223 -2230.1223 1254.9991 -1217.0399 1392.5828 3589.4545 -2230.1223 0 250500 -2230.1548 -2230.1548 663.98692 -414.26438 1210.7663 1195.4589 -2230.1548 0 250600 -2230.1675 -2230.1675 5.0538197 4.0481903 10.256423 0.85684577 -2230.1675 0 250700 -2230.1678 -2230.1678 -0.20169024 9.9079007 -10.726374 0.21340237 -2230.1678 0 250800 -2230.1679 -2230.1679 3.0379628 6.7148844 6.3486739 -3.9496698 -2230.1679 0 250900 -2230.1679 -2230.1679 -2.3430892 -1.8362977 -1.9598903 -3.2330796 -2230.1679 0 251000 -2230.1679 -2230.1679 -0.016714691 0.47270388 -1.0335919 0.51074394 -2230.1679 0 251100 -2230.1679 -2230.1679 -0.41035206 -0.43065482 -0.16159856 -0.6388028 -2230.1679 0 251200 -2230.1679 -2230.1679 -0.070713901 0.022572263 -0.092127616 -0.14258635 -2230.1679 0 251300 -2230.1679 -2230.1679 0.086373791 0.10909586 0.020154239 0.12987128 -2230.1679 0 251400 -2230.1679 -2230.1679 -0.0075140993 -0.024264217 0.0072778317 -0.0055559124 -2230.1679 0 251465 -2230.1679 -2230.1679 0.0081301993 0.0083604941 0.0041192689 0.011910835 -2230.1679 0 Loop time of 2.1926 on 1 procs for 975 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 = -2230.12228522 -2230.16786743 -2230.16786743 Force two-norm initial, final = 13.5343 5.01223e-05 Force max component initial, final = 11.8282 3.92469e-05 Final line search alpha, max atom move = 1 3.92469e-05 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4729 | 1.4729 | 1.4729 | 0.0 | 67.17 Neigh | 0.43879 | 0.43879 | 0.43879 | 0.0 | 20.01 Comm | 0.083998 | 0.083998 | 0.083998 | 0.0 | 3.83 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.06 Other | | 0.1954 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48378 ave 48378 max 48378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48378 Ave neighs/atom = 417.052 Neighbor list builds = 360 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251465 -2229.1863 -2229.1863 1456.1631 -1110.6271 1298.2888 4180.8276 -2229.1863 0 251500 -2229.2418 -2229.2418 -36.350535 -17.609369 -44.054624 -47.387612 -2229.2418 0 251600 -2229.2469 -2229.2469 4.0149719 -2.5195791 9.7044096 4.8600852 -2229.2469 0 251700 -2229.2471 -2229.2471 -2.2900346 -1.0522591 0.80483542 -6.6226802 -2229.2471 0 251800 -2229.2471 -2229.2471 -9.0931629 -7.1292574 -7.8448582 -12.305373 -2229.2471 0 251900 -2229.2471 -2229.2471 -0.32629033 -0.64834616 -0.35119625 0.020671419 -2229.2471 0 252000 -2229.2471 -2229.2471 -0.56555544 -0.90482001 -0.42863748 -0.36320883 -2229.2471 0 252100 -2229.2471 -2229.2471 0.10696466 -0.016553225 -0.033783572 0.37123077 -2229.2471 0 252140 -2229.2471 -2229.2471 0.032948321 0.1424666 -0.074351307 0.030729668 -2229.2471 0 Loop time of 1.57729 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 = -2229.18627058 -2229.24709412 -2229.24709412 Force two-norm initial, final = 15.1651 0.000680135 Force max component initial, final = 13.7803 0.000469791 Final line search alpha, max atom move = 1 0.000469791 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98484 | 0.98484 | 0.98484 | 0.0 | 62.44 Neigh | 0.39172 | 0.39172 | 0.39172 | 0.0 | 24.83 Comm | 0.058369 | 0.058369 | 0.058369 | 0.0 | 3.70 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.05 Other | | 0.1414 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48346 ave 48346 max 48346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48346 Ave neighs/atom = 416.776 Neighbor list builds = 338 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252140 -2228.2791 -2228.2791 1474.9712 -936.66032 1135.8279 4225.7459 -2228.2791 0 252200 -2228.3366 -2228.3366 -32.572009 -79.084051 -6.4791649 -12.15281 -2228.3366 0 252300 -2228.3387 -2228.3387 28.516532 20.213973 30.638533 34.69709 -2228.3387 0 252400 -2228.3388 -2228.3388 -3.9238011 -13.257623 -2.4377474 3.9239675 -2228.3388 0 252500 -2228.3388 -2228.3388 -0.81443665 -0.73857234 -1.0542384 -0.65049917 -2228.3388 0 252600 -2228.3388 -2228.3388 -0.24000403 -0.23119435 -0.0792377 -0.40958004 -2228.3388 0 252700 -2228.3388 -2228.3388 -0.0059096836 -0.0056664542 0.01104629 -0.023108886 -2228.3388 0 252800 -2228.3388 -2228.3388 0.010963458 0.010697298 0.010892175 0.011300901 -2228.3388 0 252850 -2228.3388 -2228.3388 0.0059865587 0.0056053501 0.006731642 0.0056226842 -2228.3388 0 Loop time of 2.14195 on 1 procs for 710 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 = -2228.27909307 -2228.33881392 -2228.33881392 Force two-norm initial, final = 15.0295 3.43662e-05 Force max component initial, final = 13.9324 2.21992e-05 Final line search alpha, max atom move = 1 2.21992e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3254 | 1.3254 | 1.3254 | 0.0 | 61.88 Neigh | 0.56997 | 0.56997 | 0.56997 | 0.0 | 26.61 Comm | 0.073008 | 0.073008 | 0.073008 | 0.0 | 3.41 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.04 Other | | 0.1725 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48331 ave 48331 max 48331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48331 Ave neighs/atom = 416.647 Neighbor list builds = 354 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252850 -2227.4818 -2227.4818 1320.6056 -751.6039 951.65883 3761.762 -2227.4818 0 252900 -2227.5268 -2227.5268 7.0738554 -7.1993495 -130.75961 159.18053 -2227.5268 0 253000 -2227.5291 -2227.5291 9.451816 71.874677 -47.457653 3.9384231 -2227.5291 0 253100 -2227.5294 -2227.5294 -0.86015803 9.1325314 -14.78658 3.0735746 -2227.5294 0 253200 -2227.5294 -2227.5294 -0.46624419 -0.55249446 -0.82505982 -0.021178288 -2227.5294 0 253300 -2227.5294 -2227.5294 -1.6970329 -0.092476212 -0.87987114 -4.1187515 -2227.5294 0 253400 -2227.5294 -2227.5294 -0.2500766 -0.57538864 -0.093181715 -0.081659433 -2227.5294 0 253500 -2227.5294 -2227.5294 -0.12780883 -0.038245763 0.064641107 -0.40982183 -2227.5294 0 253600 -2227.5294 -2227.5294 -0.1206992 -0.15261352 -0.21851126 0.0090271722 -2227.5294 0 253700 -2227.5294 -2227.5294 -0.00021393851 -0.0010022951 0.0025615772 -0.0022010977 -2227.5294 0 253785 -2227.5294 -2227.5294 0.0083944529 -0.0029982459 0.030785482 -0.0026038772 -2227.5294 0 Loop time of 2.38318 on 1 procs for 935 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 = -2227.48183387 -2227.52944042 -2227.52944042 Force two-norm initial, final = 13.2817 0.000103791 Force max component initial, final = 12.4062 0.000101552 Final line search alpha, max atom move = 1 0.000101552 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6025 | 1.6025 | 1.6025 | 0.0 | 67.24 Neigh | 0.49877 | 0.49877 | 0.49877 | 0.0 | 20.93 Comm | 0.083003 | 0.083003 | 0.083003 | 0.0 | 3.48 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.05 Other | | 0.1976 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 Neighbor list builds = 376 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253785 -2226.8355 -2226.8355 1102.2376 -553.564 750.66035 3109.6165 -2226.8355 0 253800 -2226.8613 -2226.8613 -98.642044 -104.01444 -198.77414 6.862445 -2226.8613 0 253900 -2226.8675 -2226.8675 -116.3455 -51.380781 -156.24855 -141.40716 -2226.8675 0 254000 -2226.8677 -2226.8677 -1.8922657 2.8818002 -6.9983122 -1.5602852 -2226.8677 0 254100 -2226.8677 -2226.8677 -0.4127446 -0.081718943 -0.81625204 -0.34026281 -2226.8677 0 254200 -2226.8677 -2226.8677 -0.80686741 -1.1683003 -0.87814749 -0.37415447 -2226.8677 0 254300 -2226.8677 -2226.8677 0.022696826 -0.1120336 0.25180294 -0.071678861 -2226.8677 0 254400 -2226.8677 -2226.8677 0.0026413673 0.0019957616 -0.00046538659 0.006393727 -2226.8677 0 254500 -2226.8677 -2226.8677 0.057287817 0.048911341 0.039693818 0.083258292 -2226.8677 0 254600 -2226.8677 -2226.8677 1.9779057e-05 4.8306127e-05 4.8562877e-05 -3.7531833e-05 -2226.8677 0 254700 -2226.8677 -2226.8677 -3.642755e-06 -3.7622943e-06 -3.8641453e-06 -3.3018253e-06 -2226.8677 0 254800 -2226.8677 -2226.8677 7.1284915e-08 7.6852269e-08 1.0244195e-07 3.4560532e-08 -2226.8677 0 254827 -2226.8677 -2226.8677 -2.2018311e-08 -4.2902921e-08 2.32002e-08 -4.6352213e-08 -2226.8677 0 Loop time of 2.71366 on 1 procs for 1042 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 = -2226.83548371 -2226.86769147 -2226.86769147 Force two-norm initial, final = 10.9087 2.79986e-10 Force max component initial, final = 10.2582 1.52906e-10 Final line search alpha, max atom move = 1 1.52906e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8375 | 1.8375 | 1.8375 | 0.0 | 67.71 Neigh | 0.51544 | 0.51544 | 0.51544 | 0.0 | 18.99 Comm | 0.10621 | 0.10621 | 0.10621 | 0.0 | 3.91 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.04 Other | | 0.253 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 290 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254827 -2226.3626 -2226.3626 795.14417 -421.55351 533.79221 2273.1938 -2226.3626 0 254900 -2226.3795 -2226.3795 -231.38071 -249.95106 -347.64024 -96.550818 -2226.3795 0 255000 -2226.3801 -2226.3801 -6.1000305 -2.8595361 -3.9381343 -11.502421 -2226.3801 0 255100 -2226.3801 -2226.3801 -18.020615 -10.599496 -21.03114 -22.431208 -2226.3801 0 255200 -2226.3801 -2226.3801 -0.6673172 -0.74963333 -0.8255141 -0.42680418 -2226.3801 0 255300 -2226.3801 -2226.3801 -0.9375527 -1.2998657 -0.49117453 -1.0216179 -2226.3801 0 255400 -2226.3801 -2226.3801 -0.10917251 -0.082674611 -0.049138117 -0.19570479 -2226.3801 0 255500 -2226.3801 -2226.3801 0.0031502118 0.012619461 0.015460913 -0.018629739 -2226.3801 0 255600 -2226.3801 -2226.3801 -4.6138531e-06 0.00026792441 -0.0003113278 2.9561829e-05 -2226.3801 0 255614 -2226.3801 -2226.3801 7.6119161e-07 -8.1558383e-05 4.8966785e-05 3.4875173e-05 -2226.3801 0 Loop time of 2.79319 on 1 procs for 787 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 = -2226.36260727 -2226.38011761 -2226.38011761 Force two-norm initial, final = 7.97484 4.1317e-07 Force max component initial, final = 7.50064 2.69166e-07 Final line search alpha, max atom move = 1 2.69166e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7795 | 1.7795 | 1.7795 | 0.0 | 63.71 Neigh | 0.62243 | 0.62243 | 0.62243 | 0.0 | 22.28 Comm | 0.12376 | 0.12376 | 0.12376 | 0.0 | 4.43 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.03 Other | | 0.2664 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 Neighbor list builds = 310 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255614 -2226.0716 -2226.0716 481.09126 -264.90106 309.9951 1398.1798 -2226.0716 0 255700 -2226.0782 -2226.0782 81.945713 158.52057 12.772679 74.543889 -2226.0782 0 255800 -2226.0783 -2226.0783 0.26617556 -1.2602063 4.1498718 -2.0911387 -2226.0783 0 255900 -2226.0783 -2226.0783 2.6918244 5.2151869 4.3447241 -1.4844379 -2226.0783 0 256000 -2226.0783 -2226.0783 -0.18731278 -0.20129952 -0.29189254 -0.068746294 -2226.0783 0 256100 -2226.0783 -2226.0783 0.0060914201 0.0361299 -0.013818112 -0.0040375281 -2226.0783 0 256200 -2226.0783 -2226.0783 -0.0071633388 0.0016106949 0.01238536 -0.035486071 -2226.0783 0 256300 -2226.0783 -2226.0783 -3.9749141e-06 -4.9305685e-06 -5.4057755e-07 -6.4535962e-06 -2226.0783 0 256400 -2226.0783 -2226.0783 6.8222277e-08 6.9138967e-08 -2.4540477e-07 3.8093264e-07 -2226.0783 0 256454 -2226.0783 -2226.0783 -5.4894986e-09 -3.6513263e-08 7.2442927e-09 1.2800474e-08 -2226.0783 0 Loop time of 2.80369 on 1 procs for 840 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 = -2226.07155141 -2226.07827796 -2226.07827796 Force two-norm initial, final = 4.89596 1.71199e-10 Force max component initial, final = 4.61422 1.20515e-10 Final line search alpha, max atom move = 1 1.20515e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9118 | 1.9118 | 1.9118 | 0.0 | 68.19 Neigh | 0.51764 | 0.51764 | 0.51764 | 0.0 | 18.46 Comm | 0.10852 | 0.10852 | 0.10852 | 0.0 | 3.87 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.04 Other | | 0.2645 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 304 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256454 -2225.9664 -2225.9664 179.20827 -92.983249 114.50646 516.1016 -2225.9664 0 256500 -2225.9673 -2225.9673 7.6742045 -0.73398767 11.258434 12.498168 -2225.9673 0 256600 -2225.9674 -2225.9674 -1.1315225 -0.15301178 -1.0289236 -2.2126322 -2225.9674 0 256700 -2225.9674 -2225.9674 -0.86056783 0.74970018 -0.97274569 -2.358658 -2225.9674 0 256800 -2225.9674 -2225.9674 0.36161496 0.55345355 0.94157567 -0.41018434 -2225.9674 0 256900 -2225.9674 -2225.9674 -0.031473702 -0.054051024 -0.084549514 0.044179432 -2225.9674 0 256991 -2225.9674 -2225.9674 -0.012543466 0.018748441 -0.031419972 -0.024958866 -2225.9674 0 Loop time of 1.65949 on 1 procs for 537 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 = -2225.96642343 -2225.96735809 -2225.96735809 Force two-norm initial, final = 1.8048 0.000193556 Force max component initial, final = 1.7034 0.000103706 Final line search alpha, max atom move = 1 0.000103706 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0977 | 1.0977 | 1.0977 | 0.0 | 66.15 Neigh | 0.2899 | 0.2899 | 0.2899 | 0.0 | 17.47 Comm | 0.084135 | 0.084135 | 0.084135 | 0.0 | 5.07 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.04 Other | | 0.187 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 Neighbor list builds = 178 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256991 -2226.047 -2226.047 -139.74564 44.412168 -84.310634 -379.33846 -2226.047 0 257000 -2226.0473 -2226.0473 -14.707226 -8.301211 -7.4644211 -28.356047 -2226.0473 0 257100 -2226.0474 -2226.0474 1.6583504 3.3021958 -0.76930352 2.442159 -2226.0474 0 257200 -2226.0474 -2226.0474 -0.015511724 -3.2467537 -1.2167107 4.4169292 -2226.0474 0 257300 -2226.0474 -2226.0474 0.074095505 -0.36980971 0.35758741 0.23450881 -2226.0474 0 257400 -2226.0474 -2226.0474 -0.0047118269 0.0075737152 -0.0051501777 -0.016559018 -2226.0474 0 257500 -2226.0474 -2226.0474 0.004696928 0.014940432 0.0089933212 -0.0098429687 -2226.0474 0 257520 -2226.0474 -2226.0474 0.0042134738 0.010784193 -0.017011936 0.018868165 -2226.0474 0 Loop time of 1.73291 on 1 procs for 529 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 = -2226.04695521 -2226.04741916 -2226.04741916 Force two-norm initial, final = 1.31225 9.55926e-05 Force max component initial, final = 1.25206 6.2277e-05 Final line search alpha, max atom move = 1 6.2277e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1881 | 1.1881 | 1.1881 | 0.0 | 68.56 Neigh | 0.34721 | 0.34721 | 0.34721 | 0.0 | 20.04 Comm | 0.044388 | 0.044388 | 0.044388 | 0.0 | 2.56 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.03 Other | | 0.1525 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 Neighbor list builds = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257520 -2226.3137 -2226.3137 -384.1176 240.80324 -223.6151 -1169.5409 -2226.3137 0 257600 -2226.3186 -2226.3186 16.40572 22.236832 -25.340905 52.321232 -2226.3186 0 257700 -2226.3188 -2226.3188 0.44785693 1.7269315 -0.61191399 0.2285533 -2226.3188 0 257800 -2226.3188 -2226.3188 -0.5158434 0.29226928 0.32843188 -2.1682314 -2226.3188 0 257900 -2226.3188 -2226.3188 -0.38190385 0.34714889 -0.76826238 -0.72459807 -2226.3188 0 258000 -2226.3188 -2226.3188 -0.036707522 -0.23469247 0.047362589 0.077207314 -2226.3188 0 258100 -2226.3188 -2226.3188 0.59703252 0.99490708 0.45147275 0.34471772 -2226.3188 0 258200 -2226.3188 -2226.3188 -0.11868657 -0.13103266 0.29645351 -0.52148058 -2226.3188 0 258271 -2226.3188 -2226.3188 -0.032031219 -0.051763972 -0.051206599 0.006876915 -2226.3188 0 Loop time of 2.15404 on 1 procs for 751 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 = -2226.31373772 -2226.31879117 -2226.31879117 Force two-norm initial, final = 4.0866 0.00051568 Force max component initial, final = 3.86011 0.000170831 Final line search alpha, max atom move = 1 0.000170831 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3296 | 1.3296 | 1.3296 | 0.0 | 61.73 Neigh | 0.53822 | 0.53822 | 0.53822 | 0.0 | 24.99 Comm | 0.13947 | 0.13947 | 0.13947 | 0.0 | 6.47 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.04 Other | | 0.1456 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 249 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258271 -2226.764 -2226.764 -705.88869 382.27632 -481.8234 -2018.119 -2226.764 0 258300 -2226.7772 -2226.7772 -91.926507 133.9359 -371.08898 -38.626447 -2226.7772 0 258400 -2226.7786 -2226.7786 -34.29304 -18.120412 -20.220253 -64.538456 -2226.7786 0 258500 -2226.7787 -2226.7787 1.3108692 1.7222773 0.49665807 1.7136721 -2226.7787 0 258600 -2226.7787 -2226.7787 1.2480544 -0.32347935 -0.15784696 4.2254894 -2226.7787 0 258700 -2226.7787 -2226.7787 -0.18984161 -0.17598011 -0.41666777 0.023123055 -2226.7787 0 258745 -2226.7787 -2226.7787 0.03605523 0.095985251 0.15496534 -0.1427849 -2226.7787 0 Loop time of 1.51169 on 1 procs for 474 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 = -2226.76397534 -2226.77867231 -2226.77867231 Force two-norm initial, final = 7.0876 0.000807056 Force max component initial, final = 6.66029 0.000511354 Final line search alpha, max atom move = 1 0.000511354 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88205 | 0.88205 | 0.88205 | 0.0 | 58.35 Neigh | 0.44724 | 0.44724 | 0.44724 | 0.0 | 29.59 Comm | 0.057218 | 0.057218 | 0.057218 | 0.0 | 3.79 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.04 Other | | 0.1244 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 322 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258745 -2227.3869 -2227.3869 -946.21571 508.10683 -632.47778 -2714.2762 -2227.3869 0 258800 -2227.4134 -2227.4134 31.771929 -40.825771 104.57682 31.564739 -2227.4134 0 258900 -2227.4144 -2227.4144 -14.073303 -10.937102 21.005682 -52.28849 -2227.4144 0 259000 -2227.4145 -2227.4145 2.5450775 4.4902114 -4.8575554 8.0025766 -2227.4145 0 259100 -2227.4145 -2227.4145 -0.36663001 -0.3108938 -0.43616012 -0.35283609 -2227.4145 0 259200 -2227.4145 -2227.4145 0.67759911 -0.24234916 2.706727 -0.43158047 -2227.4145 0 259300 -2227.4145 -2227.4145 -0.16669836 -0.21721919 -0.53439709 0.25152121 -2227.4145 0 259400 -2227.4145 -2227.4145 0.28605697 0.21900303 0.26229924 0.37686863 -2227.4145 0 259495 -2227.4145 -2227.4145 -0.030958493 -0.026373779 -0.023461011 -0.043040687 -2227.4145 0 Loop time of 2.21067 on 1 procs for 750 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.38693077 -2227.41447664 -2227.41447664 Force two-norm initial, final = 9.52121 0.00022183 Force max component initial, final = 8.95636 0.000142026 Final line search alpha, max atom move = 1 0.000142026 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2382 | 1.2382 | 1.2382 | 0.0 | 56.01 Neigh | 0.70102 | 0.70102 | 0.70102 | 0.0 | 31.71 Comm | 0.11222 | 0.11222 | 0.11222 | 0.0 | 5.08 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.04 Other | | 0.1582 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48488 ave 48488 max 48488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48488 Ave neighs/atom = 418 Neighbor list builds = 426 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259495 -2228.1617 -2228.1617 -1155.3059 653.91518 -811.23419 -3308.5987 -2228.1617 0 259500 -2228.1865 -2228.1865 1100.5461 2899.7293 2013.2395 -1611.3306 -2228.1865 0 259600 -2228.2028 -2228.2028 -122.00533 -284.03761 42.853148 -124.83152 -2228.2028 0 259700 -2228.2035 -2228.2035 -9.7309931 4.8212067 -44.659321 10.645135 -2228.2035 0 259800 -2228.2036 -2228.2036 -15.582225 -13.024985 -13.637532 -20.084158 -2228.2036 0 259900 -2228.2036 -2228.2036 -1.5967309 -1.4019077 -3.0513873 -0.33689789 -2228.2036 0 260000 -2228.2036 -2228.2036 0.13092837 0.11141138 0.15196503 0.1294087 -2228.2036 0 260082 -2228.2036 -2228.2036 0.050300993 0.0046311678 0.039422904 0.10684891 -2228.2036 0 Loop time of 1.67431 on 1 procs for 587 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 = -2228.16168286 -2228.20356542 -2228.20356542 Force two-norm initial, final = 11.6567 0.00040561 Force max component initial, final = 10.9151 0.000352508 Final line search alpha, max atom move = 1 0.000352508 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97927 | 0.97927 | 0.97927 | 0.0 | 58.49 Neigh | 0.46968 | 0.46968 | 0.46968 | 0.0 | 28.05 Comm | 0.064512 | 0.064512 | 0.064512 | 0.0 | 3.85 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.04 Other | | 0.1601 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 344 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260082 -2229.05 -2229.05 -1301.6157 786.012 -984.14754 -3706.7115 -2229.05 0 260100 -2229.0964 -2229.0964 20.077021 -134.22729 -233.91744 428.37579 -2229.0964 0 260200 -2229.1037 -2229.1037 -88.075091 -98.692597 39.847704 -205.38038 -2229.1037 0 260300 -2229.1039 -2229.1039 2.3315862 -0.61552236 3.3163811 4.2938998 -2229.1039 0 260400 -2229.104 -2229.104 0.42617687 -1.0124131 1.9008388 0.39010492 -2229.104 0 260500 -2229.104 -2229.104 8.265038 8.0956433 15.780192 0.91927867 -2229.104 0 260600 -2229.104 -2229.104 0.18498481 0.37308046 0.020246464 0.16162751 -2229.104 0 260700 -2229.104 -2229.104 -0.0058549627 0.030084367 -0.015472632 -0.032176623 -2229.104 0 260710 -2229.104 -2229.104 0.025802704 -0.041051594 0.027743504 0.090716202 -2229.104 0 Loop time of 1.59654 on 1 procs for 628 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.04999906 -2229.10396107 -2229.10396107 Force two-norm initial, final = 13.1524 0.000580596 Force max component initial, final = 12.2253 0.00029921 Final line search alpha, max atom move = 1 0.00029921 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89967 | 0.89967 | 0.89967 | 0.0 | 56.35 Neigh | 0.49943 | 0.49943 | 0.49943 | 0.0 | 31.28 Comm | 0.073254 | 0.073254 | 0.073254 | 0.0 | 4.59 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.04 Other | | 0.1233 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 343 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260710 -2229.9785 -2229.9785 -1324.355 944.67086 -1131.4367 -3786.299 -2229.9785 0 260800 -2230.0347 -2230.0347 -80.984845 -64.410319 -170.18903 -8.3551912 -2230.0347 0 260900 -2230.0355 -2230.0355 0.55372906 -1.4288975 1.6319428 1.458142 -2230.0355 0 261000 -2230.0355 -2230.0355 0.40207694 0.6875614 0.52841787 -0.0097484567 -2230.0355 0 261100 -2230.0355 -2230.0355 0.80230292 1.1763829 0.21402573 1.0165001 -2230.0355 0 261200 -2230.0355 -2230.0355 -0.032201774 0.011474735 -0.057798668 -0.050281389 -2230.0355 0 261300 -2230.0355 -2230.0355 -0.020134956 -0.24936469 0.011771286 0.17718853 -2230.0355 0 261308 -2230.0355 -2230.0355 -0.1316164 -0.28837316 -0.03782563 -0.068650422 -2230.0355 0 Loop time of 1.60854 on 1 procs for 598 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.9785029 -2230.03547329 -2230.03547329 Force two-norm initial, final = 13.6427 0.00101303 Force max component initial, final = 12.4841 0.000950398 Final line search alpha, max atom move = 1 0.000950398 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0734 | 1.0734 | 1.0734 | 0.0 | 66.73 Neigh | 0.34337 | 0.34337 | 0.34337 | 0.0 | 21.35 Comm | 0.071057 | 0.071057 | 0.071057 | 0.0 | 4.42 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.04 Other | | 0.1199 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 280 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261308 -2230.8226 -2230.8226 -1171.4489 1089.2356 -1227.9071 -3375.6752 -2230.8226 0 261400 -2230.8681 -2230.8681 -42.186162 105.72426 -227.95242 -4.3303266 -2230.8681 0 261500 -2230.8688 -2230.8688 -16.630273 -0.019862635 -33.006042 -16.864916 -2230.8688 0 261600 -2230.8688 -2230.8688 -2.1623154 -1.0738874 -1.084061 -4.3289977 -2230.8688 0 261700 -2230.8688 -2230.8688 -0.30951587 -1.348944 -1.5830017 2.0033981 -2230.8688 0 261800 -2230.8688 -2230.8688 0.16669858 0.068983417 0.45693293 -0.0258206 -2230.8688 0 261900 -2230.8688 -2230.8688 -0.0013697781 0.15991736 -0.072461613 -0.091565078 -2230.8688 0 262000 -2230.8688 -2230.8688 -0.1393881 -0.048262352 -0.33468569 -0.035216269 -2230.8688 0 262100 -2230.8688 -2230.8688 -0.043533685 -0.030765441 -0.016098727 -0.083736886 -2230.8688 0 262158 -2230.8688 -2230.8688 0.00039361664 0.0047202666 0.0027175947 -0.0062570114 -2230.8688 0 Loop time of 1.83435 on 1 procs for 850 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 = -2230.82262155 -2230.86882642 -2230.86882642 Force two-norm initial, final = 12.5882 3.44528e-05 Force max component initial, final = 11.127 2.0626e-05 Final line search alpha, max atom move = 1 2.0626e-05 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1929 | 1.1929 | 1.1929 | 0.0 | 65.03 Neigh | 0.44023 | 0.44023 | 0.44023 | 0.0 | 24.00 Comm | 0.060363 | 0.060363 | 0.060363 | 0.0 | 3.29 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.05 Other | | 0.1398 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 310 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262158 -2231.4028 -2231.4028 -767.49666 1195.6641 -1265.5974 -2232.5567 -2231.4028 0 262200 -2231.4212 -2231.4212 -64.487218 -133.38112 94.828732 -154.90927 -2231.4212 0 262300 -2231.4235 -2231.4235 -0.5223097 -148.38876 5.5689107 141.25292 -2231.4235 0 262400 -2231.424 -2231.424 5.9417725 10.096149 -19.976382 27.705551 -2231.424 0 262500 -2231.424 -2231.424 -1.2692626 -1.0459617 -0.91116931 -1.8506568 -2231.424 0 262600 -2231.424 -2231.424 0.32142847 -0.33665995 0.80069715 0.50024821 -2231.424 0 262700 -2231.424 -2231.424 0.057441074 0.0045501834 0.018330893 0.14944215 -2231.424 0 262800 -2231.424 -2231.424 -0.13981903 -0.20135081 0.18204364 -0.40014992 -2231.424 0 262900 -2231.424 -2231.424 0.0071352766 0.020693135 -0.004876705 0.0055893995 -2231.424 0 263000 -2231.424 -2231.424 0.0042567074 0.005547692 0.0044109249 0.0028115052 -2231.424 0 263064 -2231.424 -2231.424 0.0030641209 0.0040188609 0.0024443045 0.0027291971 -2231.424 0 Loop time of 2.00646 on 1 procs for 906 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 = -2231.40279096 -2231.42399612 -2231.42399612 Force two-norm initial, final = 9.46287 2.82794e-05 Force max component initial, final = 7.35719 1.32389e-05 Final line search alpha, max atom move = 1 1.32389e-05 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2806 | 1.2806 | 1.2806 | 0.0 | 63.83 Neigh | 0.48019 | 0.48019 | 0.48019 | 0.0 | 23.93 Comm | 0.083238 | 0.083238 | 0.083238 | 0.0 | 4.15 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.05 Other | | 0.1612 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 382 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263064 -2231.5064 -2231.5064 -105.25464 1264.3365 -1187.1232 -392.97719 -2231.5064 0 263100 -2231.5077 -2231.5077 -7.2006584 -9.0442934 -12.939395 0.38171271 -2231.5077 0 263200 -2231.5077 -2231.5077 -3.3178811 -16.931308 4.2945248 2.6831398 -2231.5077 0 263300 -2231.5077 -2231.5077 1.5884027 2.5504908 4.5952335 -2.3805162 -2231.5077 0 263400 -2231.5077 -2231.5077 0.97597691 0.63141331 1.1773531 1.1191643 -2231.5077 0 263415 -2231.5077 -2231.5077 0.09889115 0.14066014 0.0074639172 0.14854939 -2231.5077 0 Loop time of 1.45075 on 1 procs for 351 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 = -2231.5063903 -2231.50772943 -2231.50772943 Force two-norm initial, final = 5.86561 0.000987683 Force max component initial, final = 4.16586 0.000489463 Final line search alpha, max atom move = 1 0.000489463 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77983 | 0.77983 | 0.77983 | 0.0 | 53.75 Neigh | 0.5146 | 0.5146 | 0.5146 | 0.0 | 35.47 Comm | 0.082481 | 0.082481 | 0.082481 | 0.0 | 5.69 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.03 Other | | 0.07334 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 264 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263415 -2230.9839 -2230.9839 793.53459 1224.7549 -985.05219 2140.901 -2230.9839 0 263500 -2231.0009 -2231.0009 -19.838474 49.427792 -112.98651 4.0432961 -2231.0009 0 263600 -2231.0011 -2231.0011 -16.5855 1.0919532 -29.854667 -20.993785 -2231.0011 0 263700 -2231.0011 -2231.0011 -17.565476 -12.544978 -27.406287 -12.745161 -2231.0011 0 263800 -2231.0011 -2231.0011 -0.044602749 -0.15640985 0.035407563 -0.012805962 -2231.0011 0 263900 -2231.0011 -2231.0011 0.10317101 0.1591587 0.092132533 0.058221783 -2231.0011 0 264000 -2231.0011 -2231.0011 0.0046820466 0.0059387293 0.0043361076 0.0037713027 -2231.0011 0 264100 -2231.0011 -2231.0011 -0.0029736169 -0.0012591636 -0.0042178025 -0.0034438847 -2231.0011 0 264200 -2231.0011 -2231.0011 -4.2908428e-06 -6.4837013e-06 -5.2813773e-06 -1.1074499e-06 -2231.0011 0 264253 -2231.0011 -2231.0011 9.7785998e-08 -4.7661147e-07 -3.6903397e-08 8.0687286e-07 -2231.0011 0 Loop time of 2.97193 on 1 procs for 838 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 = -2230.98393028 -2231.00107378 -2231.00107378 Force two-norm initial, final = 8.87684 3.61668e-09 Force max component initial, final = 7.05389 2.65841e-09 Final line search alpha, max atom move = 1 2.65841e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0532 | 2.0532 | 2.0532 | 0.0 | 69.09 Neigh | 0.50487 | 0.50487 | 0.50487 | 0.0 | 16.99 Comm | 0.14768 | 0.14768 | 0.14768 | 0.0 | 4.97 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.03 Other | | 0.2649 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 254 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264253 -2229.8573 -2229.8573 1711.6912 1046.412 -702.63729 4791.2988 -2229.8573 0 264300 -2229.9305 -2229.9305 -876.97768 -748.82624 -826.35203 -1055.7548 -2229.9305 0 264400 -2229.9362 -2229.9362 9.4401591 4.6347559 37.028242 -13.342521 -2229.9362 0 264500 -2229.9364 -2229.9364 15.737936 8.4645928 22.675499 16.073716 -2229.9364 0 264600 -2229.9365 -2229.9365 -2.0067267 1.7993592 1.3812788 -9.2008181 -2229.9365 0 264700 -2229.9365 -2229.9365 -0.1846366 -0.98716427 0.019432571 0.41382189 -2229.9365 0 264800 -2229.9365 -2229.9365 0.04727826 0.095397245 0.063243074 -0.016805541 -2229.9365 0 264900 -2229.9365 -2229.9365 -0.00084607111 -3.2918845e-05 -0.00088320512 -0.0016220894 -2229.9365 0 265000 -2229.9365 -2229.9365 -0.00022840517 -9.360549e-05 -0.00042606898 -0.00016554104 -2229.9365 0 265065 -2229.9365 -2229.9365 6.774023e-08 6.6683779e-08 -1.304791e-07 2.6701601e-07 -2229.9365 0 Loop time of 2.90159 on 1 procs for 812 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 = -2229.857282 -2229.93646287 -2229.93646287 Force two-norm initial, final = 16.6605 4.68569e-09 Force max component initial, final = 15.7888 1.01276e-09 Final line search alpha, max atom move = 1 1.01276e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7624 | 1.7624 | 1.7624 | 0.0 | 60.74 Neigh | 0.80095 | 0.80095 | 0.80095 | 0.0 | 27.60 Comm | 0.1172 | 0.1172 | 0.1172 | 0.0 | 4.04 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.04 Other | | 0.2197 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 348 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265065 -2228.3263 -2228.3263 2435.2967 784.02583 -408.49557 6930.3599 -2228.3263 0 265100 -2228.4705 -2228.4705 -745.16103 955.30266 -1569.3571 -1621.4287 -2228.4705 0 265200 -2228.481 -2228.481 88.091474 192.91545 -37.609498 108.96847 -2228.481 0 265300 -2228.4823 -2228.4823 -2.5429114 -6.6107497 -1.9700477 0.95206324 -2228.4823 0 265400 -2228.4823 -2228.4823 -0.88600475 -0.78467166 -1.6850097 -0.18833291 -2228.4823 0 265500 -2228.4823 -2228.4823 -0.78975695 -0.41348081 -0.74713126 -1.2086588 -2228.4823 0 265600 -2228.4823 -2228.4823 2.4750329 7.4026099 0.60866525 -0.5861764 -2228.4823 0 265700 -2228.4823 -2228.4823 0.24477532 0.18168897 0.35610166 0.19653531 -2228.4823 0 265761 -2228.4823 -2228.4823 0.010149766 -0.005588357 0.0055398535 0.030497801 -2228.4823 0 Loop time of 2.34365 on 1 procs for 696 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 = -2228.32630501 -2228.48233389 -2228.48233389 Force two-norm initial, final = 23.5137 0.000164462 Force max component initial, final = 22.845 0.000100522 Final line search alpha, max atom move = 1 0.000100522 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3016 | 1.3016 | 1.3016 | 0.0 | 55.54 Neigh | 0.78892 | 0.78892 | 0.78892 | 0.0 | 33.66 Comm | 0.092102 | 0.092102 | 0.092102 | 0.0 | 3.93 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.03 Other | | 0.1601 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 454 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265761 -2226.6406 -2226.6406 2769.3341 407.52909 -210.38456 8110.8576 -2226.6406 0 265800 -2226.8327 -2226.8327 464.76367 613.72523 857.8087 -77.242928 -2226.8327 0 265900 -2226.8448 -2226.8448 33.879008 -172.85272 41.293933 233.19581 -2226.8448 0 266000 -2226.8456 -2226.8456 -47.038097 -65.566679 38.815118 -114.36273 -2226.8456 0 266100 -2226.8457 -2226.8457 -2.1618935 -1.1011125 -2.3218713 -3.0626967 -2226.8457 0 266200 -2226.8458 -2226.8458 -1.4303581 -0.92696898 -3.0889353 -0.27517011 -2226.8458 0 266300 -2226.8458 -2226.8458 -0.29162398 -0.76087577 -0.26205324 0.14805706 -2226.8458 0 266400 -2226.8458 -2226.8458 -0.071586342 0.18205946 -0.53173092 0.13491243 -2226.8458 0 266500 -2226.8458 -2226.8458 0.038495245 0.013310392 0.028889124 0.073286219 -2226.8458 0 266600 -2226.8458 -2226.8458 0.003800329 0.00094126651 0.0060680385 0.0043916822 -2226.8458 0 266700 -2226.8458 -2226.8458 8.2965186e-05 7.844266e-05 0.00010950084 6.0952056e-05 -2226.8458 0 266745 -2226.8458 -2226.8458 -3.7902428e-06 1.8869114e-06 -6.0899009e-06 -7.1677387e-06 -2226.8458 0 Loop time of 2.71299 on 1 procs for 984 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 = -2226.64059784 -2226.84577578 -2226.84577578 Force two-norm initial, final = 27.3497 3.98014e-08 Force max component initial, final = 26.7487 2.36363e-08 Final line search alpha, max atom move = 1 2.36363e-08 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6785 | 1.6785 | 1.6785 | 0.0 | 61.87 Neigh | 0.63539 | 0.63539 | 0.63539 | 0.0 | 23.42 Comm | 0.1256 | 0.1256 | 0.1256 | 0.0 | 4.63 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.04 Other | | 0.2722 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 428 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266745 -2224.9818 -2224.9818 2828.3084 88.171629 -61.165759 8457.9194 -2224.9818 0 266800 -2225.1871 -2225.1871 -207.67248 -43.995592 -295.07039 -283.95145 -2225.1871 0 266900 -2225.1976 -2225.1976 -8.8288164 -3.975987 -31.816761 9.3062983 -2225.1976 0 267000 -2225.1982 -2225.1982 -28.861456 -49.823239 0.41156084 -37.172689 -2225.1982 0 267100 -2225.1982 -2225.1982 -15.285717 -21.542537 -19.131836 -5.1827779 -2225.1982 0 267200 -2225.1982 -2225.1982 5.0505049 3.695832 6.7931651 4.6625177 -2225.1982 0 267300 -2225.1982 -2225.1982 -0.013101381 0.03485682 0.047746788 -0.12190775 -2225.1982 0 267400 -2225.1982 -2225.1982 0.039326769 -0.01570432 0.051286199 0.082398428 -2225.1982 0 267500 -2225.1982 -2225.1982 -0.029886341 -0.030942871 -0.03164315 -0.027073002 -2225.1982 0 267600 -2225.1982 -2225.1982 -0.00090035385 -0.00094628103 -0.00082754826 -0.00092723227 -2225.1982 0 267700 -2225.1982 -2225.1982 -0.00018033099 -0.00036913521 5.9179633e-05 -0.00023103739 -2225.1982 0 267800 -2225.1982 -2225.1982 -1.3209628e-06 -3.7918405e-05 8.2829126e-05 -4.8873609e-05 -2225.1982 0 267900 -2225.1982 -2225.1982 -3.1506627e-07 -1.3685364e-06 6.7582118e-07 -2.5248361e-07 -2225.1982 0 267916 -2225.1982 -2225.1982 2.4285194e-08 8.2214299e-07 -7.6567644e-07 1.6389033e-08 -2225.1982 0 Loop time of 3.15664 on 1 procs for 1171 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 = -2224.98177484 -2225.19824711 -2225.19824711 Force two-norm initial, final = 28.4759 3.72707e-09 Force max component initial, final = 27.9082 2.71465e-09 Final line search alpha, max atom move = 1 2.71465e-09 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.938 | 1.938 | 1.938 | 0.0 | 61.39 Neigh | 0.79239 | 0.79239 | 0.79239 | 0.0 | 25.10 Comm | 0.1616 | 0.1616 | 0.1616 | 0.0 | 5.12 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.04 Other | | 0.263 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48378 ave 48378 max 48378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48378 Ave neighs/atom = 417.052 Neighbor list builds = 464 Dangerous builds = 325 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267916 -2223.4493 -2223.4493 2702.439 -121.64479 46.133805 8182.828 -2223.4493 0 268000 -2223.6459 -2223.6459 -16.733513 34.501392 -61.736194 -22.965737 -2223.6459 0 268100 -2223.6486 -2223.6486 -14.001463 64.747223 -1.5224961 -105.22912 -2223.6486 0 268200 -2223.6487 -2223.6487 -12.072964 -22.773697 -1.0288274 -12.416367 -2223.6487 0 268300 -2223.6487 -2223.6487 -0.37066537 -0.31732064 -0.84694938 0.052273914 -2223.6487 0 268400 -2223.6487 -2223.6487 0.32605712 -0.079890824 0.98275552 0.075306648 -2223.6487 0 268500 -2223.6487 -2223.6487 -0.015464138 -0.063535995 -0.070286217 0.0874298 -2223.6487 0 268600 -2223.6487 -2223.6487 -0.049293348 -0.038339327 -0.070961454 -0.038579264 -2223.6487 0 268648 -2223.6487 -2223.6487 0.0019099759 0.06169025 0.092659504 -0.14861983 -2223.6487 0 Loop time of 1.90013 on 1 procs for 732 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 = -2223.4493006 -2223.64871463 -2223.64871463 Force two-norm initial, final = 27.5489 0.000619819 Force max component initial, final = 27.0158 0.000490649 Final line search alpha, max atom move = 1 0.000490649 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2276 | 1.2276 | 1.2276 | 0.0 | 64.60 Neigh | 0.41437 | 0.41437 | 0.41437 | 0.0 | 21.81 Comm | 0.070096 | 0.070096 | 0.070096 | 0.0 | 3.69 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.04 Other | | 0.1871 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 308 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268648 -2222.088 -2222.088 2442.5479 -268.76478 88.054125 7508.3544 -2222.088 0 268700 -2222.2506 -2222.2506 -316.12383 -98.795792 -400.3113 -449.26441 -2222.2506 0 268800 -2222.2552 -2222.2552 -53.914352 -50.135565 -141.16663 29.559143 -2222.2552 0 268900 -2222.2553 -2222.2553 0.73229163 0.39628749 1.4152594 0.38532794 -2222.2553 0 269000 -2222.2553 -2222.2553 -0.048134663 -0.48162182 0.63010673 -0.29288889 -2222.2553 0 269100 -2222.2553 -2222.2553 -0.16027469 -0.21430905 -0.17332816 -0.093186859 -2222.2553 0 269200 -2222.2553 -2222.2553 0.072162084 0.0070077 0.34713511 -0.13765656 -2222.2553 0 269300 -2222.2553 -2222.2553 0.023085532 0.086299962 -0.015929843 -0.0011135221 -2222.2553 0 269400 -2222.2553 -2222.2553 0.00045727382 0.0014096037 0.0029176264 -0.0029554086 -2222.2553 0 269500 -2222.2553 -2222.2553 0.00020805793 -0.0005008191 0.001076272 4.872086e-05 -2222.2553 0 269600 -2222.2553 -2222.2553 0.0014195226 0.0012642471 0.0034755983 -0.0004812776 -2222.2553 0 269654 -2222.2553 -2222.2553 0.00075229293 0.00026456289 0.0011741977 0.00081811816 -2222.2553 0 Loop time of 2.32152 on 1 procs for 1006 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 = -2222.088011 -2222.25528792 -2222.25528792 Force two-norm initial, final = 25.2921 6.30525e-06 Force max component initial, final = 24.803 3.88068e-06 Final line search alpha, max atom move = 1 3.88068e-06 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4456 | 1.4456 | 1.4456 | 0.0 | 62.27 Neigh | 0.5741 | 0.5741 | 0.5741 | 0.0 | 24.73 Comm | 0.11478 | 0.11478 | 0.11478 | 0.0 | 4.94 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.05 Other | | 0.1857 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 368 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269654 -2220.9139 -2220.9139 2155.2304 -299.88836 106.63315 6658.9464 -2220.9139 0 269700 -2221.0374 -2221.0374 89.834592 -94.415264 -281.65219 645.57123 -2221.0374 0 269800 -2221.0443 -2221.0443 -29.918555 -7.735636 -41.532746 -40.487284 -2221.0443 0 269900 -2221.0447 -2221.0447 -4.5525037 9.4504219 -12.90481 -10.203123 -2221.0447 0 270000 -2221.0447 -2221.0447 0.028835101 4.8274932 -4.53048 -0.21050786 -2221.0447 0 270100 -2221.0447 -2221.0447 8.9299368 5.1180297 6.9619413 14.70984 -2221.0447 0 270200 -2221.0447 -2221.0447 0.080663008 -0.017110342 0.16877966 0.090319708 -2221.0447 0 270300 -2221.0447 -2221.0447 0.15791402 0.43139399 0.066720383 -0.024372311 -2221.0447 0 270400 -2221.0447 -2221.0447 0.14759055 0.16043293 0.13805877 0.14427994 -2221.0447 0 270443 -2221.0447 -2221.0447 0.010780655 0.031198127 0.016614446 -0.015470606 -2221.0447 0 Loop time of 2.03846 on 1 procs for 789 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 = -2220.91389195 -2221.04468191 -2221.04468191 Force two-norm initial, final = 22.4378 0.0001463 Force max component initial, final = 22.0088 0.000103171 Final line search alpha, max atom move = 1 0.000103171 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2716 | 1.2716 | 1.2716 | 0.0 | 62.38 Neigh | 0.52348 | 0.52348 | 0.52348 | 0.0 | 25.68 Comm | 0.071374 | 0.071374 | 0.071374 | 0.0 | 3.50 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.05 Other | | 0.1708 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 431 Dangerous builds = 292 Displacing atoms ... WARNING: Using '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) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270443 -2219.9261 -2219.9261 1797.1724 -386.37439 108.93123 5668.9604 -2219.9261 0 270500 -2220.0188 -2220.0188 126.14109 631.07018 -390.0475 137.40058 -2220.0188 0 270600 -2220.0214 -2220.0214 61.250117 -20.606598 132.1903 72.166649 -2220.0214 0 270700 -2220.0218 -2220.0218 -17.631476 -69.895322 -44.995807 61.996702 -2220.0218 0 270800 -2220.0219 -2220.0219 0.41729896 0.44642496 0.30379575 0.50167616 -2220.0219 0 270900 -2220.0219 -2220.0219 -0.51359518 0.45439971 -0.65373788 -1.3414474 -2220.0219 0 271000 -2220.0219 -2220.0219 -0.1842385 -0.49351197 0.504004 -0.56320751 -2220.0219 0 271100 -2220.0219 -2220.0219 0.080147304 -0.055822254 0.2498011 0.046463072 -2220.0219 0 271165 -2220.0219 -2220.0219 -0.13318287 0.057045493 -0.36576641 -0.090827695 -2220.0219 0 Loop time of 2.09744 on 1 procs for 722 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 = -2219.92613463 -2220.02188963 -2220.02188963 Force two-norm initial, final = 19.1299 0.00126832 Force max component initial, final = 18.7459 0.00120996 Final line search alpha, max atom move = 1 0.00120996 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3141 | 1.3141 | 1.3141 | 0.0 | 62.65 Neigh | 0.5022 | 0.5022 | 0.5022 | 0.0 | 23.94 Comm | 0.079593 | 0.079593 | 0.079593 | 0.0 | 3.79 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.04 Other | | 0.2006 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 383 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271165 -2219.1172 -2219.1172 1470.0757 -350.4986 88.20025 4672.5253 -2219.1172 0 271200 -2219.1789 -2219.1789 -11.79737 65.313179 -72.039062 -28.666228 -2219.1789 0 271300 -2219.1828 -2219.1828 -8.6564837 -94.33545 33.502572 34.863427 -2219.1828 0 271400 -2219.183 -2219.183 -1.2142738 -1.6532761 -1.519211 -0.47033418 -2219.183 0 271500 -2219.183 -2219.183 0.16468514 3.0582228 -2.3453389 -0.21882855 -2219.183 0 271600 -2219.183 -2219.183 -0.31264594 -0.27546223 -0.33611549 -0.32636011 -2219.183 0 271690 -2219.183 -2219.183 -0.068378833 -0.076273471 0.061792526 -0.19065555 -2219.183 0 Loop time of 1.21383 on 1 procs for 525 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 = -2219.11717764 -2219.18303257 -2219.18303257 Force two-norm initial, final = 15.7764 0.000820792 Force max component initial, final = 15.4574 0.000630719 Final line search alpha, max atom move = 1 0.000630719 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68692 | 0.68692 | 0.68692 | 0.0 | 56.59 Neigh | 0.39249 | 0.39249 | 0.39249 | 0.0 | 32.34 Comm | 0.051378 | 0.051378 | 0.051378 | 0.0 | 4.23 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.05 Other | | 0.08233 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 368 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271690 -2218.4795 -2218.4795 1127.2788 -338.18784 56.800029 3663.2243 -2218.4795 0 271700 -2218.5112 -2218.5112 -1663.1671 -1952.1944 -2244.1008 -793.20599 -2218.5112 0 271800 -2218.5203 -2218.5203 -32.179576 154.43996 -175.44113 -75.53756 -2218.5203 0 271900 -2218.5209 -2218.5209 43.846678 114.48179 55.970364 -38.912123 -2218.5209 0 272000 -2218.5209 -2218.5209 3.1085853 -1.5204041 7.6616109 3.1845492 -2218.5209 0 272100 -2218.5209 -2218.5209 -0.098868017 -0.22740052 0.18943471 -0.25863824 -2218.5209 0 272200 -2218.5209 -2218.5209 0.50743406 1.6825784 -0.030392137 -0.12988412 -2218.5209 0 272300 -2218.5209 -2218.5209 -0.34477502 -0.44878777 -0.1235006 -0.4620367 -2218.5209 0 272400 -2218.5209 -2218.5209 -0.0058686456 -0.0056866047 -0.0063457459 -0.0055735861 -2218.5209 0 272500 -2218.5209 -2218.5209 -8.0299195e-07 9.5792183e-06 -1.3805891e-05 1.8176967e-06 -2218.5209 0 272534 -2218.5209 -2218.5209 -4.6454904e-08 -7.7107467e-08 4.3168591e-08 -1.0542584e-07 -2218.5209 0 Loop time of 2.01873 on 1 procs for 844 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.47952025 -2218.5209374 -2218.5209374 Force two-norm initial, final = 12.3889 3.98019e-09 Force max component initial, final = 12.1228 8.96708e-10 Final line search alpha, max atom move = 1 8.96708e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4023 | 1.4023 | 1.4023 | 0.0 | 69.46 Neigh | 0.38249 | 0.38249 | 0.38249 | 0.0 | 18.95 Comm | 0.071615 | 0.071615 | 0.071615 | 0.0 | 3.55 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.05 Other | | 0.1612 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 370 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272534 -2218.0062 -2218.0062 847.37736 -250.26822 54.296521 2738.1038 -2218.0062 0 272600 -2218.0286 -2218.0286 6.4105037 -12.439996 23.371937 8.2995696 -2218.0286 0 272700 -2218.0294 -2218.0294 -11.692867 -10.189589 -31.21407 6.3250573 -2218.0294 0 272800 -2218.0295 -2218.0295 -1.3084261 -0.95749765 -1.6355694 -1.3322113 -2218.0295 0 272900 -2218.0295 -2218.0295 -0.16682656 0.29616148 -0.8206956 0.02405445 -2218.0295 0 273000 -2218.0295 -2218.0295 0.12731653 0.04382147 0.16368184 0.17444628 -2218.0295 0 273100 -2218.0295 -2218.0295 0.035074705 -0.073334193 -0.178052 0.35661031 -2218.0295 0 273200 -2218.0295 -2218.0295 0.00021906242 -0.0010860309 0.0024497183 -0.00070650015 -2218.0295 0 273300 -2218.0295 -2218.0295 -1.0970321e-05 -3.5619597e-05 -2.840313e-05 3.1111764e-05 -2218.0295 0 273316 -2218.0295 -2218.0295 -0.0012593393 -0.0015070552 -0.0014790608 -0.00079190205 -2218.0295 0 Loop time of 2.08589 on 1 procs for 782 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 = -2218.00617497 -2218.02946166 -2218.02946166 Force two-norm initial, final = 9.25896 7.47077e-06 Force max component initial, final = 9.06385 4.98993e-06 Final line search alpha, max atom move = 1 4.98993e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1931 | 1.1931 | 1.1931 | 0.0 | 57.20 Neigh | 0.63066 | 0.63066 | 0.63066 | 0.0 | 30.23 Comm | 0.092557 | 0.092557 | 0.092557 | 0.0 | 4.44 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.05 Other | | 0.1683 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 376 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273316 -2217.6904 -2217.6904 565.24 -179.47612 49.929949 1825.2662 -2217.6904 0 273400 -2217.7006 -2217.7006 -4.174539 -4.3170239 -5.2004504 -3.0061426 -2217.7006 0 273500 -2217.7009 -2217.7009 7.1306352 18.094021 -11.144719 14.442603 -2217.7009 0 273600 -2217.7009 -2217.7009 -0.29859441 1.164157 -0.9294561 -1.1304842 -2217.7009 0 273700 -2217.7009 -2217.7009 0.28680732 -0.95180617 0.72306021 1.0891679 -2217.7009 0 273800 -2217.7009 -2217.7009 -0.010153914 -0.026112133 0.0029102906 -0.0072599011 -2217.7009 0 273900 -2217.7009 -2217.7009 -0.004784087 -0.013984542 -0.012120207 0.011752488 -2217.7009 0 273934 -2217.7009 -2217.7009 0.0056178609 0.001790688 -0.0022259564 0.017288851 -2217.7009 0 Loop time of 1.82697 on 1 procs for 618 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 = -2217.69040788 -2217.70089026 -2217.70089026 Force two-norm initial, final = 6.17694 0.000139707 Force max component initial, final = 6.04343 5.72433e-05 Final line search alpha, max atom move = 1 5.72433e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2298 | 1.2298 | 1.2298 | 0.0 | 67.31 Neigh | 0.30506 | 0.30506 | 0.30506 | 0.0 | 16.70 Comm | 0.10306 | 0.10306 | 0.10306 | 0.0 | 5.64 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.04 Other | | 0.1882 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 228 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273934 -2217.5278 -2217.5278 284.12521 -77.804059 10.518202 919.66148 -2217.5278 0 274000 -2217.5305 -2217.5305 -24.562542 -13.568295 -52.306245 -7.8130862 -2217.5305 0 274100 -2217.5306 -2217.5306 -7.2904972 0.8267437 -17.76043 -4.9378052 -2217.5306 0 274200 -2217.5306 -2217.5306 -0.016547328 0.038586247 0.37154167 -0.4597699 -2217.5306 0 274300 -2217.5306 -2217.5306 -1.0954542 -1.1865394 -0.6710997 -1.4287235 -2217.5306 0 274400 -2217.5306 -2217.5306 -0.023761644 0.013831474 -0.20658538 0.12146897 -2217.5306 0 274500 -2217.5306 -2217.5306 -0.17285896 -0.08456723 -0.14835884 -0.28565082 -2217.5306 0 274600 -2217.5306 -2217.5306 -0.013864993 -0.044115564 -0.0023080303 0.0048286155 -2217.5306 0 274700 -2217.5306 -2217.5306 0.00093340039 0.0012178055 0.00058050246 0.0010018932 -2217.5306 0 274800 -2217.5306 -2217.5306 3.1792931e-07 6.6329524e-07 2.9883684e-07 -8.3441439e-09 -2217.5306 0 274899 -2217.5306 -2217.5306 1.5185246e-06 1.9920369e-06 1.085152e-06 1.478385e-06 -2217.5306 0 Loop time of 1.7149 on 1 procs for 965 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 = -2217.52784028 -2217.53062228 -2217.53062228 Force two-norm initial, final = 3.10944 8.97636e-09 Force max component initial, final = 3.04543 6.59711e-09 Final line search alpha, max atom move = 1 6.59711e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2045 | 1.2045 | 1.2045 | 0.0 | 70.24 Neigh | 0.28301 | 0.28301 | 0.28301 | 0.0 | 16.50 Comm | 0.064832 | 0.064832 | 0.064832 | 0.0 | 3.78 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.06 Other | | 0.1613 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 255 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274899 -2217.5179 -2217.5179 44.361941 24.755921 10.397576 97.932325 -2217.5179 0 274900 -2217.5179 -2217.5179 -15.851886 -19.560424 -25.676299 -2.3189349 -2217.5179 0 275000 -2217.5179 -2217.5179 -0.16191658 -0.3022202 0.54961722 -0.73314675 -2217.5179 0 275100 -2217.5179 -2217.5179 -0.052778427 -0.071514934 -0.082636314 -0.0041840316 -2217.5179 0 275200 -2217.5179 -2217.5179 -0.065843537 0.085571592 -0.3742801 0.0911779 -2217.5179 0 275300 -2217.5179 -2217.5179 0.00016272021 0.0019502629 -9.3080963e-05 -0.0013690214 -2217.5179 0 275400 -2217.5179 -2217.5179 -4.6182896e-05 0.00014754346 9.5942379e-06 -0.00029568638 -2217.5179 0 275500 -2217.5179 -2217.5179 4.5759185e-06 7.8424384e-06 5.5241388e-06 3.6117852e-07 -2217.5179 0 275554 -2217.5179 -2217.5179 4.6497577e-08 -1.5749919e-07 -1.6953847e-07 4.6653039e-07 -2217.5179 0 Loop time of 1.15256 on 1 procs for 655 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 = -2217.51790137 -2217.51792513 -2217.51792513 Force two-norm initial, final = 0.339814 2.09548e-09 Force max component initial, final = 0.324325 1.54503e-09 Final line search alpha, max atom move = 1 1.54503e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90666 | 0.90666 | 0.90666 | 0.0 | 78.66 Neigh | 0.073982 | 0.073982 | 0.073982 | 0.0 | 6.42 Comm | 0.038033 | 0.038033 | 0.038033 | 0.0 | 3.30 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.06 Other | | 0.133 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275554 -2217.6593 -2217.6593 -236.50404 63.784302 -9.447271 -763.84914 -2217.6593 0 275600 -2217.6611 -2217.6611 42.652891 94.138087 26.474547 7.3460403 -2217.6611 0 275700 -2217.6612 -2217.6612 -1.4370965 -0.62064473 -0.77470699 -2.9159377 -2217.6612 0 275800 -2217.6612 -2217.6612 -0.59911503 -0.0988607 -2.200616 0.50213159 -2217.6612 0 275900 -2217.6612 -2217.6612 -0.33687525 0.23317675 -0.75977249 -0.48403002 -2217.6612 0 276000 -2217.6612 -2217.6612 -0.013147444 0.017314659 -0.0075959973 -0.049160994 -2217.6612 0 276100 -2217.6612 -2217.6612 0.034307294 0.21488728 -0.2485072 0.1365418 -2217.6612 0 276161 -2217.6612 -2217.6612 0.0023246973 -0.0081649958 -0.00095349549 0.016092583 -2217.6612 0 Loop time of 1.20967 on 1 procs for 607 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 = -2217.6592589 -2217.66119005 -2217.66119005 Force two-norm initial, final = 2.58091 8.39038e-05 Force max component initial, final = 2.52969 5.32947e-05 Final line search alpha, max atom move = 1 5.32947e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81426 | 0.81426 | 0.81426 | 0.0 | 67.31 Neigh | 0.21885 | 0.21885 | 0.21885 | 0.0 | 18.09 Comm | 0.044602 | 0.044602 | 0.044602 | 0.0 | 3.69 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.06 Other | | 0.1312 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 222 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276161 -2217.9533 -2217.9533 -490.40498 154.10856 -43.857787 -1581.4657 -2217.9533 0 276200 -2217.9611 -2217.9611 17.745423 59.34322 -0.25996065 -5.8469906 -2217.9611 0 276300 -2217.9617 -2217.9617 -28.899355 -46.311418 -3.3491538 -37.037492 -2217.9617 0 276400 -2217.9617 -2217.9617 2.9288615 6.4399561 8.2565867 -5.9099585 -2217.9617 0 276500 -2217.9617 -2217.9617 -0.21586911 -0.19302672 -0.068708215 -0.38587239 -2217.9617 0 276600 -2217.9617 -2217.9617 -0.12174616 0.13396341 0.0089508554 -0.50815276 -2217.9617 0 276607 -2217.9617 -2217.9617 -0.086542897 -0.043356105 -0.0044436857 -0.2118289 -2217.9617 0 Loop time of 0.997503 on 1 procs for 446 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 = -2217.95325421 -2217.96170707 -2217.96170707 Force two-norm initial, final = 5.35167 0.000893239 Force max component initial, final = 5.2371 0.00070148 Final line search alpha, max atom move = 1 0.00070148 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57812 | 0.57812 | 0.57812 | 0.0 | 57.96 Neigh | 0.31262 | 0.31262 | 0.31262 | 0.0 | 31.34 Comm | 0.039548 | 0.039548 | 0.039548 | 0.0 | 3.96 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.05 Other | | 0.06664 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 270 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276607 -2218.4048 -2218.4048 -736.77056 205.68855 -38.732286 -2377.2679 -2218.4048 0 276700 -2218.4239 -2218.4239 -6.8017877 -12.297502 27.08087 -35.188731 -2218.4239 0 276800 -2218.4243 -2218.4243 -0.55697612 -0.84912885 -1.0639064 0.24210689 -2218.4243 0 276900 -2218.4243 -2218.4243 -0.74425972 0.75841826 1.174319 -4.1655164 -2218.4243 0 277000 -2218.4243 -2218.4243 0.4295794 0.74383459 0.0045225769 0.54038104 -2218.4243 0 277100 -2218.4243 -2218.4243 -0.03877773 -0.035797483 0.064263378 -0.14479909 -2218.4243 0 277200 -2218.4243 -2218.4243 -0.09660089 -0.02618493 -0.13500725 -0.12861049 -2218.4243 0 277300 -2218.4243 -2218.4243 -0.14772981 -0.027330099 -0.15799641 -0.25786293 -2218.4243 0 277345 -2218.4243 -2218.4243 0.00096969853 0.022184809 -0.035211091 0.015935377 -2218.4243 0 Loop time of 1.4374 on 1 procs for 738 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 = -2218.4047528 -2218.42429209 -2218.42429209 Force two-norm initial, final = 8.03541 0.000151317 Force max component initial, final = 7.87137 0.000116566 Final line search alpha, max atom move = 1 0.000116566 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93403 | 0.93403 | 0.93403 | 0.0 | 64.98 Neigh | 0.33563 | 0.33563 | 0.33563 | 0.0 | 23.35 Comm | 0.055066 | 0.055066 | 0.055066 | 0.0 | 3.83 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.06 Other | | 0.1117 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 284 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277345 -2219.0194 -2219.0194 -992.52345 255.88363 -62.708685 -3170.7453 -2219.0194 0 277400 -2219.0537 -2219.0537 15.437195 24.793423 28.712057 -7.1938962 -2219.0537 0 277500 -2219.0547 -2219.0547 -36.433609 -27.954664 -45.355782 -35.990381 -2219.0547 0 277600 -2219.0548 -2219.0548 -0.22506358 -0.57949631 0.7019391 -0.79763352 -2219.0548 0 277700 -2219.0548 -2219.0548 -1.2842926 0.21293426 -2.6104196 -1.4553925 -2219.0548 0 277800 -2219.0548 -2219.0548 0.3087248 0.48396455 0.076396916 0.36581293 -2219.0548 0 277900 -2219.0548 -2219.0548 -0.23113655 -0.43296863 -0.38704947 0.12660846 -2219.0548 0 277948 -2219.0548 -2219.0548 0.081112789 0.097288808 0.080043684 0.066005876 -2219.0548 0 Loop time of 1.30559 on 1 procs for 603 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 = -2219.01935742 -2219.05476244 -2219.05476244 Force two-norm initial, final = 10.7119 0.000565242 Force max component initial, final = 10.4965 0.000321971 Final line search alpha, max atom move = 1 0.000321971 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79188 | 0.79188 | 0.79188 | 0.0 | 60.65 Neigh | 0.35663 | 0.35663 | 0.35663 | 0.0 | 27.32 Comm | 0.068843 | 0.068843 | 0.068843 | 0.0 | 5.27 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.05 Other | | 0.08745 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 366 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277948 -2219.8048 -2219.8048 -1226.0945 300.40874 -61.437762 -3917.2544 -2219.8048 0 278000 -2219.8579 -2219.8579 -62.346284 1.464755 -196.36183 7.8582219 -2219.8579 0 278100 -2219.8606 -2219.8606 -14.132409 -94.798858 6.01351 46.388123 -2219.8606 0 278200 -2219.8607 -2219.8607 -6.5385647 -8.3337274 -9.1912439 -2.0907229 -2219.8607 0 278300 -2219.8607 -2219.8607 -0.96951014 -1.3154983 -0.084623232 -1.5084089 -2219.8607 0 278400 -2219.8607 -2219.8607 -1.0859378 -0.1282359 -0.59263691 -2.5369407 -2219.8607 0 278500 -2219.8607 -2219.8607 -0.12699143 0.41114247 -0.53003717 -0.26207957 -2219.8607 0 278600 -2219.8607 -2219.8607 0.08309087 -0.40660561 -0.058234668 0.71411289 -2219.8607 0 278700 -2219.8607 -2219.8607 -0.068293449 -0.046863772 -0.13206048 -0.025956089 -2219.8607 0 278720 -2219.8607 -2219.8607 -0.016059334 -0.011094945 -0.020621313 -0.016461743 -2219.8607 0 Loop time of 1.59474 on 1 procs for 772 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 = -2219.80479994 -2219.8606838 -2219.8606838 Force two-norm initial, final = 13.2307 0.000151122 Force max component initial, final = 12.9642 6.82254e-05 Final line search alpha, max atom move = 1 6.82254e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0181 | 1.0181 | 1.0181 | 0.0 | 63.84 Neigh | 0.38229 | 0.38229 | 0.38229 | 0.0 | 23.97 Comm | 0.074875 | 0.074875 | 0.074875 | 0.0 | 4.70 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.05 Other | | 0.1185 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 350 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278720 -2220.7691 -2220.7691 -1463.8578 314.07213 -48.457166 -4657.1883 -2220.7691 0 278800 -2220.8478 -2220.8478 -51.668594 -120.02618 38.1582 -73.137806 -2220.8478 0 278900 -2220.8494 -2220.8494 2.8938241 27.142726 6.5516706 -25.012924 -2220.8494 0 279000 -2220.8495 -2220.8495 -3.0042509 3.9622011 -4.7937489 -8.1812049 -2220.8495 0 279100 -2220.8495 -2220.8495 -3.3583197 -8.1819855 -0.19182233 -1.7011514 -2220.8495 0 279200 -2220.8495 -2220.8495 1.9926074 4.6747717 0.68737065 0.61567978 -2220.8495 0 279300 -2220.8495 -2220.8495 0.023566702 0.022133765 -0.011905271 0.060471611 -2220.8495 0 279400 -2220.8495 -2220.8495 0.012157357 0.030144848 0.0094717853 -0.0031445623 -2220.8495 0 279500 -2220.8495 -2220.8495 0.016853729 0.0029862515 0.012352453 0.035222481 -2220.8495 0 279541 -2220.8495 -2220.8495 0.098171989 0.16249244 0.10105851 0.030965008 -2220.8495 0 Loop time of 1.51914 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.76909457 -2220.84953591 -2220.84953591 Force two-norm initial, final = 15.718 0.00074434 Force max component initial, final = 15.4077 0.000537342 Final line search alpha, max atom move = 1 0.000537342 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94336 | 0.94336 | 0.94336 | 0.0 | 62.10 Neigh | 0.38717 | 0.38717 | 0.38717 | 0.0 | 25.49 Comm | 0.066426 | 0.066426 | 0.066426 | 0.0 | 4.37 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.06 Other | | 0.1211 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 406 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279541 -2221.9156 -2221.9156 -1731.6991 281.07573 -86.741255 -5389.4319 -2221.9156 0 279600 -2222.0201 -2222.0201 -68.17544 83.60203 -189.24458 -98.883765 -2222.0201 0 279700 -2222.0249 -2222.0249 -95.280694 -117.14879 -87.196165 -81.497127 -2222.0249 0 279800 -2222.025 -2222.025 -8.8209685 44.380802 -60.018555 -10.825153 -2222.025 0 279900 -2222.025 -2222.025 5.261395 6.7642717 4.524994 4.4949192 -2222.025 0 280000 -2222.025 -2222.025 -0.33460975 -0.22880716 -0.40357936 -0.37144274 -2222.025 0 280100 -2222.025 -2222.025 0.026397626 0.73142653 0.04651116 -0.69874481 -2222.025 0 280200 -2222.025 -2222.025 -0.043583798 0.0090248781 0.079908446 -0.21968472 -2222.025 0 280282 -2222.025 -2222.025 0.00034452333 -0.00079986238 0.0047545948 -0.0029211624 -2222.025 0 Loop time of 2.36134 on 1 procs for 741 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 = -2221.9155655 -2222.02501544 -2222.02501544 Force two-norm initial, final = 18.1701 4.68232e-05 Force max component initial, final = 17.823 1.5717e-05 Final line search alpha, max atom move = 1 1.5717e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 62.52 Neigh | 0.63058 | 0.63058 | 0.63058 | 0.0 | 26.70 Comm | 0.073512 | 0.073512 | 0.073512 | 0.0 | 3.11 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.012302 | 0.012302 | 0.012302 | 0.0 | 0.52 Other | | 0.1684 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 346 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280282 -2223.2438 -2223.2438 -1978.2378 213.15129 -77.360514 -6070.504 -2223.2438 0 280300 -2223.3624 -2223.3624 98.074756 99.782218 -4.55798 199.00003 -2223.3624 0 280400 -2223.3833 -2223.3833 148.85199 67.606123 90.123489 288.82634 -2223.3833 0 280500 -2223.3841 -2223.3841 9.9855711 -29.850218 62.817765 -3.0108334 -2223.3841 0 280600 -2223.3841 -2223.3841 -0.98738824 -0.41079286 -1.0976911 -1.4536808 -2223.3841 0 280700 -2223.3841 -2223.3841 -0.91600766 0.50837787 -1.9112904 -1.3451105 -2223.3841 0 280800 -2223.3841 -2223.3841 -2.3263827 -2.7129941 -2.2294199 -2.0367342 -2223.3841 0 280900 -2223.3841 -2223.3841 2.0850659 4.8778389 0.96529363 0.41206519 -2223.3841 0 281000 -2223.3841 -2223.3841 -0.017033153 -0.004859574 -0.0061503511 -0.040089533 -2223.3841 0 281027 -2223.3841 -2223.3841 0.0049474402 0.00044453473 0.0065206019 0.007877184 -2223.3841 0 Loop time of 1.93254 on 1 procs for 745 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 = -2223.24378829 -2223.38414341 -2223.38414341 Force two-norm initial, final = 20.4436 9.24077e-05 Force max component initial, final = 20.0659 2.60384e-05 Final line search alpha, max atom move = 1 2.60384e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1573 | 1.1573 | 1.1573 | 0.0 | 59.89 Neigh | 0.54666 | 0.54666 | 0.54666 | 0.0 | 28.29 Comm | 0.081888 | 0.081888 | 0.081888 | 0.0 | 4.24 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.04 Other | | 0.1456 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 433 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281027 -2224.739 -2224.739 -2146.1889 133.62878 -63.791287 -6508.4043 -2224.739 0 281100 -2224.9022 -2224.9022 -199.56001 -452.81055 -166.85461 20.985128 -2224.9022 0 281200 -2224.9067 -2224.9067 55.449685 180.4176 9.5092636 -23.57781 -2224.9067 0 281300 -2224.9067 -2224.9067 1.5778745 -4.1834755 2.840065 6.077034 -2224.9067 0 281400 -2224.9067 -2224.9067 1.6671915 1.0650003 3.1283175 0.80825677 -2224.9067 0 281500 -2224.9067 -2224.9067 -1.5464104 -1.1444448 -2.576492 -0.91829433 -2224.9067 0 281600 -2224.9067 -2224.9067 -0.17337971 -0.11701566 -0.21407385 -0.18904961 -2224.9067 0 281700 -2224.9067 -2224.9067 -0.00043835323 0.0017686445 -0.0042391229 0.0011554187 -2224.9067 0 Loop time of 1.51217 on 1 procs for 673 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 = -2224.73898563 -2224.90672865 -2224.90672865 Force two-norm initial, final = 21.9148 3.27295e-05 Force max component initial, final = 21.502 1.39979e-05 Final line search alpha, max atom move = 1 1.39979e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91747 | 0.91747 | 0.91747 | 0.0 | 60.67 Neigh | 0.41752 | 0.41752 | 0.41752 | 0.0 | 27.61 Comm | 0.069293 | 0.069293 | 0.069293 | 0.0 | 4.58 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.04 Other | | 0.1071 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 369 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281700 -2226.3556 -2226.3556 -2248.7932 -22.178894 31.1108 -6755.3116 -2226.3556 0 281800 -2226.536 -2226.536 -86.933774 30.905725 -231.62864 -60.078408 -2226.536 0 281900 -2226.5394 -2226.5394 50.823649 18.623196 87.577341 46.270411 -2226.5394 0 282000 -2226.5395 -2226.5395 -4.3927222 -15.494123 -10.842732 13.158688 -2226.5395 0 282100 -2226.5396 -2226.5396 -0.64830216 -3.3504775 2.06362 -0.65804902 -2226.5396 0 282200 -2226.5396 -2226.5396 -31.691916 -22.147226 -28.173146 -44.755377 -2226.5396 0 282300 -2226.5396 -2226.5396 0.15036042 0.25294603 0.17759721 0.020538021 -2226.5396 0 282400 -2226.5396 -2226.5396 0.099510125 0.073935852 0.26427474 -0.039680217 -2226.5396 0 282436 -2226.5396 -2226.5396 -0.027980993 -0.062600026 -0.099354856 0.078011904 -2226.5396 0 Loop time of 2.04199 on 1 procs for 736 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 = -2226.35562478 -2226.53959732 -2226.53959732 Force two-norm initial, final = 22.7415 0.000519442 Force max component initial, final = 22.3051 0.000327887 Final line search alpha, max atom move = 1 0.000327887 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2008 | 1.2008 | 1.2008 | 0.0 | 58.80 Neigh | 0.56105 | 0.56105 | 0.56105 | 0.0 | 27.48 Comm | 0.10534 | 0.10534 | 0.10534 | 0.0 | 5.16 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.04 Other | | 0.1739 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 440 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282436 -2228.0023 -2228.0023 -2259.1261 -269.64345 122.68508 -6630.42 -2228.0023 0 282500 -2228.1752 -2228.1752 -504.9979 -682.97145 -910.7445 78.722249 -2228.1752 0 282600 -2228.1821 -2228.1821 -77.132102 -146.22162 150.08186 -235.25655 -2228.1821 0 282700 -2228.1826 -2228.1826 5.6974005 -9.1222765 -5.8263999 32.040878 -2228.1826 0 282800 -2228.1826 -2228.1826 -3.10255 -0.05858008 5.4069342 -14.656004 -2228.1826 0 282900 -2228.1827 -2228.1827 0.9017301 0.91857656 0.87269697 0.91391677 -2228.1827 0 283000 -2228.1827 -2228.1827 1.5596936 0.19256518 3.342775 1.1437406 -2228.1827 0 283100 -2228.1827 -2228.1827 -0.073404623 0.12493053 -0.29844551 -0.046698896 -2228.1827 0 283200 -2228.1827 -2228.1827 0.055517152 -0.01369612 0.17230473 0.0079428484 -2228.1827 0 283300 -2228.1827 -2228.1827 0.022234337 0.044772437 0.0064950194 0.015435556 -2228.1827 0 283400 -2228.1827 -2228.1827 0.0045970602 -0.00072060532 0.0069385787 0.0075732073 -2228.1827 0 283500 -2228.1827 -2228.1827 -0.024334692 -0.034529825 -0.022615316 -0.015858936 -2228.1827 0 283600 -2228.1827 -2228.1827 -5.1130197e-05 -5.0940327e-05 -4.8434765e-05 -5.40155e-05 -2228.1827 0 283700 -2228.1827 -2228.1827 9.1025837e-06 1.4473777e-05 2.6201523e-05 -1.3367549e-05 -2228.1827 0 283777 -2228.1827 -2228.1827 -7.5492351e-08 -5.1072039e-08 -1.0762317e-07 -6.7781849e-08 -2228.1827 0 Loop time of 3.65475 on 1 procs for 1341 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.00226651 -2228.1826571 -2228.1826571 Force two-norm initial, final = 22.3427 4.81574e-10 Force max component initial, final = 21.8803 3.54973e-10 Final line search alpha, max atom move = 1 3.54973e-10 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3771 | 2.3771 | 2.3771 | 0.0 | 65.04 Neigh | 0.8205 | 0.8205 | 0.8205 | 0.0 | 22.45 Comm | 0.13117 | 0.13117 | 0.13117 | 0.0 | 3.59 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.001482 | 0.001482 | 0.001482 | 0.0 | 0.04 Other | | 0.3241 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 506 Dangerous builds = 358 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283777 -2229.5317 -2229.5317 -2099.5307 -582.38415 281.51016 -5997.7181 -2229.5317 0 283800 -2229.6589 -2229.6589 6.9053398 -365.91379 -202.71678 589.34659 -2229.6589 0 283900 -2229.6764 -2229.6764 -10.141636 -283.66748 43.259596 209.98297 -2229.6764 0 284000 -2229.6778 -2229.6778 51.263312 39.178345 75.109894 39.501699 -2229.6778 0 284100 -2229.6779 -2229.6779 -9.555233 -14.176241 -0.74310016 -13.746358 -2229.6779 0 284200 -2229.6779 -2229.6779 0.78993961 -0.24591894 0.29684865 2.3188891 -2229.6779 0 284300 -2229.6779 -2229.6779 -1.43862 4.5435547 -5.9041711 -2.9552435 -2229.6779 0 284400 -2229.6779 -2229.6779 -0.16836277 0.090769503 -0.25230402 -0.34355379 -2229.6779 0 284500 -2229.6779 -2229.6779 0.00074690163 -0.0010600002 -0.0020470495 0.0053477546 -2229.6779 0 284550 -2229.6779 -2229.6779 0.0051206044 0.0046250046 0.0055512321 0.0051855764 -2229.6779 0 Loop time of 1.94495 on 1 procs for 773 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 = -2229.53165153 -2229.67793537 -2229.67793537 Force two-norm initial, final = 20.2981 3.39309e-05 Force max component initial, final = 19.7816 1.83001e-05 Final line search alpha, max atom move = 1 1.83001e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1294 | 1.1294 | 1.1294 | 0.0 | 58.07 Neigh | 0.57788 | 0.57788 | 0.57788 | 0.0 | 29.71 Comm | 0.11029 | 0.11029 | 0.11029 | 0.0 | 5.67 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.04 Other | | 0.1263 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 470 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284550 -2230.7357 -2230.7357 -1605.4713 -846.70721 556.03865 -4525.7453 -2230.7357 0 284600 -2230.8157 -2230.8157 -372.76449 -212.522 -183.444 -722.32747 -2230.8157 0 284700 -2230.8191 -2230.8191 -101.2766 -14.494629 -92.775529 -196.55963 -2230.8191 0 284800 -2230.8195 -2230.8195 -0.33096806 -8.7232998 3.8625709 3.8678247 -2230.8195 0 284900 -2230.8195 -2230.8195 -2.6365699 -0.64372141 -8.6932603 1.427272 -2230.8195 0 285000 -2230.8195 -2230.8195 0.81663728 0.92212513 0.72612045 0.80166626 -2230.8195 0 285100 -2230.8195 -2230.8195 -0.22227981 0.032307776 -0.11680175 -0.58234545 -2230.8195 0 285200 -2230.8195 -2230.8195 -0.32998356 -0.11213185 -0.73826988 -0.13954895 -2230.8195 0 285300 -2230.8195 -2230.8195 -0.487541 -0.61249674 0.097914573 -0.94804083 -2230.8195 0 285400 -2230.8195 -2230.8195 0.13652267 0.31730978 0.22111626 -0.12885804 -2230.8195 0 285447 -2230.8195 -2230.8195 -0.023787775 0.0043161565 -0.046302138 -0.029377342 -2230.8195 0 Loop time of 1.90216 on 1 procs for 897 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 = -2230.73568759 -2230.81950187 -2230.81950187 Force two-norm initial, final = 15.6007 0.000191395 Force max component initial, final = 14.9196 0.000152576 Final line search alpha, max atom move = 1 0.000152576 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1897 | 1.1897 | 1.1897 | 0.0 | 62.55 Neigh | 0.45087 | 0.45087 | 0.45087 | 0.0 | 23.70 Comm | 0.07796 | 0.07796 | 0.07796 | 0.0 | 4.10 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.05 Other | | 0.1823 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 442 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285447 -2231.4019 -2231.4019 -905.02178 -1148.2202 881.64185 -2448.487 -2231.4019 0 285500 -2231.4247 -2231.4247 1.2679741 54.662854 -97.865082 47.00615 -2231.4247 0 285600 -2231.4258 -2231.4258 -2.7759336 -9.860784 3.4974882 -1.9645049 -2231.4258 0 285700 -2231.4259 -2231.4259 -1.260728 1.3460361 -1.3640783 -3.7641419 -2231.4259 0 285800 -2231.4259 -2231.4259 0.3951818 -0.36223796 2.0359402 -0.48815686 -2231.4259 0 285900 -2231.4259 -2231.4259 -0.22999252 -0.43218534 0.3619215 -0.6197137 -2231.4259 0 286000 -2231.4259 -2231.4259 -0.205683 -0.44660343 -0.070388187 -0.10005739 -2231.4259 0 286100 -2231.4259 -2231.4259 -0.049991586 -0.053023421 -0.039243657 -0.05770768 -2231.4259 0 286110 -2231.4259 -2231.4259 -0.13344327 -0.089763667 -0.19949323 -0.11107292 -2231.4259 0 Loop time of 1.50583 on 1 procs for 663 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 = -2231.40193209 -2231.42591157 -2231.42591157 Force two-norm initial, final = 9.52401 0.000826312 Force max component initial, final = 8.06892 0.000657214 Final line search alpha, max atom move = 1 0.000657214 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89998 | 0.89998 | 0.89998 | 0.0 | 59.77 Neigh | 0.43045 | 0.43045 | 0.43045 | 0.0 | 28.59 Comm | 0.059283 | 0.059283 | 0.059283 | 0.0 | 3.94 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.05 Other | | 0.1152 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 Neighbor list builds = 334 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286110 -2231.4385 -2231.4385 -38.097117 -1296.3762 1189.8868 -7.8018825 -2231.4385 0 286200 -2231.4392 -2231.4392 -0.15814998 -0.19089134 -0.10710501 -0.17645359 -2231.4392 0 286300 -2231.4392 -2231.4392 0.015752846 -0.068298829 0.01932911 0.096228258 -2231.4392 0 286400 -2231.4392 -2231.4392 0.006405131 0.018039927 0.00080431162 0.00037115393 -2231.4392 0 286500 -2231.4392 -2231.4392 -0.00083269471 -0.0093151566 0.0079270873 -0.0011100148 -2231.4392 0 286600 -2231.4392 -2231.4392 3.2815934e-06 -4.2570252e-06 -4.4276209e-06 1.8529426e-05 -2231.4392 0 286677 -2231.4392 -2231.4392 1.7666023e-06 2.948158e-06 4.0749818e-06 -1.7233329e-06 -2231.4392 0 Loop time of 1.41422 on 1 procs for 567 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 = -2231.4384554 -2231.43918167 -2231.43918167 Force two-norm initial, final = 5.79791 1.77015e-08 Force max component initial, final = 4.27138 1.34241e-08 Final line search alpha, max atom move = 1 1.34241e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.22 | 1.22 | 1.22 | 0.0 | 86.27 Neigh | 0.0052626 | 0.0052626 | 0.0052626 | 0.0 | 0.37 Comm | 0.03771 | 0.03771 | 0.03771 | 0.0 | 2.67 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.04 Other | | 0.1505 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 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 : 286677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286677 -2230.9376 -2230.9376 714.20349 -1294.0654 1347.2159 2089.4599 -2230.9376 0 286700 -2230.9523 -2230.9523 179.80413 364.14531 -100.1628 275.42988 -2230.9523 0 286800 -2230.9548 -2230.9548 4.4542898 18.051034 -11.125589 6.4374239 -2230.9548 0 286900 -2230.9549 -2230.9549 1.1391499 -2.4330325 4.904675 0.94580701 -2230.9549 0 287000 -2230.9549 -2230.9549 1.5841373 -0.52379428 1.9657771 3.3104291 -2230.9549 0 287100 -2230.9549 -2230.9549 0.61744671 -0.36981313 0.88201517 1.3401381 -2230.9549 0 287200 -2230.9549 -2230.9549 1.0854153 1.733612 -1.0820077 2.6046417 -2230.9549 0 287300 -2230.9549 -2230.9549 0.010739142 0.035516049 -0.048702893 0.04540427 -2230.9549 0 287328 -2230.9549 -2230.9549 0.027984752 0.11857946 -0.038011748 0.0033865461 -2230.9549 0 Loop time of 2.27383 on 1 procs for 651 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.9376075 -2230.9549392 -2230.9549392 Force two-norm initial, final = 9.354 0.000517367 Force max component initial, final = 6.88443 0.000390836 Final line search alpha, max atom move = 1 0.000390836 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3474 | 1.3474 | 1.3474 | 0.0 | 59.26 Neigh | 0.67979 | 0.67979 | 0.67979 | 0.0 | 29.90 Comm | 0.094985 | 0.094985 | 0.094985 | 0.0 | 4.18 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.04 Other | | 0.1507 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 320 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287328 -2230.1255 -2230.1255 1272.7953 261.72186 25.894603 3530.7695 -2230.1255 0 287400 -2230.1668 -2230.1668 66.822181 277.19005 -13.093164 -63.630339 -2230.1668 0 287500 -2230.1684 -2230.1684 -16.029021 -32.689015 -10.788181 -4.6098664 -2230.1684 0 287600 -2230.1685 -2230.1685 2.8808264 -4.8426925 7.4896345 5.9955372 -2230.1685 0 287700 -2230.1685 -2230.1685 -0.98418591 -4.937792 -0.5344594 2.5196937 -2230.1685 0 287800 -2230.1685 -2230.1685 -0.94014367 -1.4729444 -0.05604086 -1.2914458 -2230.1685 0 287900 -2230.1685 -2230.1685 -0.067176995 -0.024052574 -0.074176045 -0.10330237 -2230.1685 0 288000 -2230.1685 -2230.1685 0.071629983 0.10508241 0.020770731 0.089036809 -2230.1685 0 288100 -2230.1685 -2230.1685 0.0012727228 0.0019376054 0.0019683865 -8.7823604e-05 -2230.1685 0 288200 -2230.1685 -2230.1685 8.2496912e-05 0.00010158301 0.00011015671 3.5751015e-05 -2230.1685 0 288300 -2230.1685 -2230.1685 1.1146215e-07 3.777653e-07 2.2654208e-07 -2.6992094e-07 -2230.1685 0 288375 -2230.1685 -2230.1685 1.0587264e-08 1.1795818e-08 -4.1227644e-09 2.4088738e-08 -2230.1685 0 Loop time of 2.06619 on 1 procs for 1047 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 = -2230.12550431 -2230.16845874 -2230.16845874 Force two-norm initial, final = 11.9147 2.21576e-10 Force max component initial, final = 11.6349 7.93748e-11 Final line search alpha, max atom move = 1 7.93748e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4231 | 1.4231 | 1.4231 | 0.0 | 68.88 Neigh | 0.36355 | 0.36355 | 0.36355 | 0.0 | 17.60 Comm | 0.095238 | 0.095238 | 0.095238 | 0.0 | 4.61 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.06 Other | | 0.1828 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 308 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288375 -2229.2081 -2229.2081 1438.9935 -1070.8382 1230.1057 4157.7131 -2229.2081 0 288400 -2229.2606 -2229.2606 67.440769 206.25073 22.901623 -26.830047 -2229.2606 0 288500 -2229.2673 -2229.2673 22.142104 36.064448 -132.66424 163.0261 -2229.2673 0 288600 -2229.2676 -2229.2676 -29.519525 0.49653148 -37.20612 -51.848986 -2229.2676 0 288700 -2229.2677 -2229.2677 0.59876549 23.408422 -10.521147 -11.090979 -2229.2677 0 288800 -2229.2677 -2229.2677 9.2665791 7.5250758 12.850782 7.4238793 -2229.2677 0 288900 -2229.2677 -2229.2677 0.14692011 0.17688765 0.2043223 0.059550385 -2229.2677 0 289000 -2229.2677 -2229.2677 1.6896357 3.6594778 1.7906347 -0.38120546 -2229.2677 0 289100 -2229.2677 -2229.2677 0.02186181 0.090056279 0.13599441 -0.16046526 -2229.2677 0 289200 -2229.2677 -2229.2677 -0.024479144 -0.045182933 -0.025587983 -0.0026665174 -2229.2677 0 289231 -2229.2677 -2229.2677 0.022941687 0.018891079 0.030895194 0.019038789 -2229.2677 0 Loop time of 2.25163 on 1 procs for 856 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 = -2229.2081183 -2229.26767567 -2229.26767567 Force two-norm initial, final = 14.9937 0.000135486 Force max component initial, final = 13.7041 0.00010185 Final line search alpha, max atom move = 1 0.00010185 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3314 | 1.3314 | 1.3314 | 0.0 | 59.13 Neigh | 0.65237 | 0.65237 | 0.65237 | 0.0 | 28.97 Comm | 0.09314 | 0.09314 | 0.09314 | 0.0 | 4.14 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.04 Other | | 0.1735 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48378 ave 48378 max 48378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48378 Ave neighs/atom = 417.052 Neighbor list builds = 457 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289231 -2228.2211 -2228.2211 1569.9097 -961.30397 1145.024 4526.0089 -2228.2211 0 289300 -2228.2888 -2228.2888 -0.93522713 -17.726522 21.69582 -6.774979 -2228.2888 0 289400 -2228.2906 -2228.2906 8.4030538 29.575299 -5.1052089 0.73907146 -2228.2906 0 289500 -2228.2908 -2228.2908 -5.6078298 -14.605048 1.1769651 -3.3954065 -2228.2908 0 289600 -2228.2908 -2228.2908 -3.1394267 -2.2401354 -2.3802122 -4.7979325 -2228.2908 0 289700 -2228.2908 -2228.2908 0.10247473 0.061306209 0.3885685 -0.14245051 -2228.2908 0 289800 -2228.2908 -2228.2908 0.67989352 0.51547325 1.0158833 0.50832399 -2228.2908 0 289900 -2228.2908 -2228.2908 -0.02986619 -0.23753807 0.20353178 -0.055592283 -2228.2908 0 290000 -2228.2908 -2228.2908 0.079406118 0.067740251 0.086862354 0.083615748 -2228.2908 0 290100 -2228.2908 -2228.2908 0.064599177 0.12769371 0.061884045 0.0042197709 -2228.2908 0 290200 -2228.2908 -2228.2908 0.0022726844 -0.0083761602 0.0048770656 0.010317148 -2228.2908 0 290226 -2228.2908 -2228.2908 0.00071608422 -0.00035002931 0.0044883282 -0.0019900463 -2228.2908 0 Loop time of 3.24981 on 1 procs for 995 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.22109137 -2228.2908185 -2228.2908185 Force two-norm initial, final = 16.0202 1.64256e-05 Force max component initial, final = 14.9223 1.48014e-05 Final line search alpha, max atom move = 1 1.48014e-05 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9487 | 1.9487 | 1.9487 | 0.0 | 59.96 Neigh | 0.80271 | 0.80271 | 0.80271 | 0.0 | 24.70 Comm | 0.165 | 0.165 | 0.165 | 0.0 | 5.08 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.03 Other | | 0.332 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48330 ave 48330 max 48330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48330 Ave neighs/atom = 416.638 Neighbor list builds = 412 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290226 -2227.2953 -2227.2953 1516.4206 -838.656 994.21132 4393.7066 -2227.2953 0 290300 -2227.3578 -2227.3578 107.4631 4.7031192 214.66085 103.02533 -2227.3578 0 290400 -2227.3593 -2227.3593 -13.262292 -29.075492 -9.8364008 -0.87498494 -2227.3593 0 290500 -2227.3594 -2227.3594 -0.11176215 -15.769574 2.4811691 12.953119 -2227.3594 0 290600 -2227.3594 -2227.3594 -0.89842396 0.30480606 -0.54026443 -2.4598135 -2227.3594 0 290700 -2227.3594 -2227.3594 0.81469839 0.018991923 1.1100683 1.3150349 -2227.3594 0 290800 -2227.3594 -2227.3594 -0.10680974 -0.19579486 -0.20027291 0.075638557 -2227.3594 0 290900 -2227.3594 -2227.3594 0.097453435 0.070448835 0.10598187 0.1159296 -2227.3594 0 291000 -2227.3594 -2227.3594 1.1483866e-06 7.3783805e-06 -3.8851723e-05 3.4918503e-05 -2227.3594 0 291100 -2227.3594 -2227.3594 1.1993703e-05 4.3241927e-05 7.0792848e-06 -1.4340101e-05 -2227.3594 0 291200 -2227.3594 -2227.3594 4.3667763e-07 -6.9314175e-08 -1.2720132e-06 2.6513602e-06 -2227.3594 0 291246 -2227.3594 -2227.3594 -2.1384019e-08 1.1374016e-08 -1.4817613e-08 -6.0708459e-08 -2227.3594 0 Loop time of 2.39482 on 1 procs for 1020 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 = -2227.29528194 -2227.359361 -2227.359361 Force two-norm initial, final = 15.4021 2.31111e-10 Force max component initial, final = 14.4906 2.00209e-10 Final line search alpha, max atom move = 1 2.00209e-10 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5946 | 1.5946 | 1.5946 | 0.0 | 66.58 Neigh | 0.49345 | 0.49345 | 0.49345 | 0.0 | 20.60 Comm | 0.07774 | 0.07774 | 0.07774 | 0.0 | 3.25 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.05 Other | | 0.2276 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 352 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291246 -2226.4958 -2226.4958 1318.895 -690.05267 805.30644 3841.4312 -2226.4958 0 291300 -2226.5432 -2226.5432 -84.584373 -882.25761 890.61402 -262.10953 -2226.5432 0 291400 -2226.5449 -2226.5449 -36.180684 22.261646 -60.862533 -69.941165 -2226.5449 0 291500 -2226.5449 -2226.5449 -8.0613786 -15.698041 -24.30493 15.818836 -2226.5449 0 291600 -2226.5449 -2226.5449 1.3347103 1.5461779 -1.0689922 3.5269452 -2226.5449 0 291700 -2226.5449 -2226.5449 2.5474645 2.7767139 1.9877871 2.8778925 -2226.5449 0 291800 -2226.5449 -2226.5449 -0.36548378 -0.65848505 0.0064662797 -0.44443256 -2226.5449 0 291900 -2226.5449 -2226.5449 -0.043024601 0.011695867 0.03845692 -0.17922659 -2226.5449 0 292000 -2226.5449 -2226.5449 -0.27942405 -0.34533286 -0.65134057 0.15840129 -2226.5449 0 292100 -2226.5449 -2226.5449 -0.09044801 -0.05964149 0.0064758154 -0.21817835 -2226.5449 0 292200 -2226.5449 -2226.5449 -0.030643754 -0.070284456 -0.2612308 0.23958399 -2226.5449 0 292300 -2226.5449 -2226.5449 0.0022454667 0.0071661351 0.010335497 -0.010765232 -2226.5449 0 292400 -2226.5449 -2226.5449 0.00013139984 -0.00011574186 -0.0011620604 0.0016720018 -2226.5449 0 292458 -2226.5449 -2226.5449 0.00077716609 0.0023901563 -3.516201e-05 -2.349602e-05 -2226.5449 0 Loop time of 3.63021 on 1 procs for 1212 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 = -2226.49575275 -2226.54494415 -2226.54494415 Force two-norm initial, final = 13.4002 7.90734e-06 Force max component initial, final = 12.673 7.88796e-06 Final line search alpha, max atom move = 1 7.88796e-06 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5005 | 2.5005 | 2.5005 | 0.0 | 68.88 Neigh | 0.66415 | 0.66415 | 0.66415 | 0.0 | 18.30 Comm | 0.12564 | 0.12564 | 0.12564 | 0.0 | 3.46 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.04 Other | | 0.3383 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 400 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292458 -2225.8548 -2225.8548 1084.2226 -516.2934 635.33193 3133.6293 -2225.8548 0 292500 -2225.8854 -2225.8854 -58.805 -33.473393 -131.03074 -11.910865 -2225.8854 0 292600 -2225.8873 -2225.8873 -3.5201196 -7.4511709 0.38424236 -3.4934301 -2225.8873 0 292700 -2225.8873 -2225.8873 -1.7444051 2.1392702 -3.3252103 -4.0472751 -2225.8873 0 292800 -2225.8873 -2225.8873 -0.11730055 -3.8495107 4.4093139 -0.91170495 -2225.8873 0 292900 -2225.8873 -2225.8873 -1.3474015 -1.6426034 -0.67906903 -1.7205321 -2225.8873 0 293000 -2225.8873 -2225.8873 -0.091007874 -0.20644656 -0.094846488 0.02826943 -2225.8873 0 293075 -2225.8873 -2225.8873 -0.35063887 -0.35131297 -0.49683561 -0.20376804 -2225.8873 0 Loop time of 1.69183 on 1 procs for 617 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 = -2225.8547756 -2225.88731322 -2225.88731322 Force two-norm initial, final = 10.8892 0.00211881 Force max component initial, final = 10.3408 0.00163986 Final line search alpha, max atom move = 1 0.00163986 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0363 | 1.0363 | 1.0363 | 0.0 | 61.25 Neigh | 0.44814 | 0.44814 | 0.44814 | 0.0 | 26.49 Comm | 0.061341 | 0.061341 | 0.061341 | 0.0 | 3.63 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.04 Other | | 0.1452 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 312 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293075 -2225.3885 -2225.3885 798.58463 -378.06022 468.04893 2305.7652 -2225.3885 0 293100 -2225.404 -2225.404 57.980029 297.37376 -165.39863 41.964952 -2225.404 0 293200 -2225.406 -2225.406 -18.626915 -30.837689 -21.632843 -3.4102132 -2225.406 0 293300 -2225.4061 -2225.4061 17.122971 14.437122 44.269343 -7.3375524 -2225.4061 0 293400 -2225.4061 -2225.4061 -1.0433785 -1.7945653 -0.050405819 -1.2851643 -2225.4061 0 293500 -2225.4061 -2225.4061 -0.23949746 -0.26695978 -0.21456732 -0.23696528 -2225.4061 0 293600 -2225.4061 -2225.4061 0.039482833 0.034610253 0.091407157 -0.0075689123 -2225.4061 0 293700 -2225.4061 -2225.4061 0.12787673 0.069313382 0.090800674 0.22351614 -2225.4061 0 293800 -2225.4061 -2225.4061 -0.061290875 0.064139937 -0.17263097 -0.075381588 -2225.4061 0 293900 -2225.4061 -2225.4061 -0.046628608 -0.057616164 -0.021345845 -0.060923814 -2225.4061 0 294000 -2225.4061 -2225.4061 -0.004374006 -0.017810962 -0.00048245685 0.0051714007 -2225.4061 0 294100 -2225.4061 -2225.4061 -0.0052216385 -0.0054659141 0.0057591832 -0.015958184 -2225.4061 0 294200 -2225.4061 -2225.4061 -0.00046532553 4.3273635e-05 0.0012706154 -0.0027098656 -2225.4061 0 294260 -2225.4061 -2225.4061 -0.00033109588 -0.0013879149 0.0009598304 -0.00056520314 -2225.4061 0 Loop time of 2.40519 on 1 procs for 1185 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 = -2225.38849902 -2225.40611438 -2225.40611438 Force two-norm initial, final = 8.01026 5.88741e-06 Force max component initial, final = 7.61065 4.58204e-06 Final line search alpha, max atom move = 1 4.58204e-06 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7205 | 1.7205 | 1.7205 | 0.0 | 71.53 Neigh | 0.32035 | 0.32035 | 0.32035 | 0.0 | 13.32 Comm | 0.10274 | 0.10274 | 0.10274 | 0.0 | 4.27 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.06 Other | | 0.26 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 304 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294260 -2225.1036 -2225.1036 478.78694 -229.22122 265.0469 1400.5351 -2225.1036 0 294300 -2225.1097 -2225.1097 1.1317205 -66.853465 53.041 17.207626 -2225.1097 0 294400 -2225.1103 -2225.1103 6.730334 1.4379874 13.119631 5.6333834 -2225.1103 0 294500 -2225.1103 -2225.1103 -0.74660563 -0.95553065 -0.44762018 -0.83666608 -2225.1103 0 294600 -2225.1103 -2225.1103 0.56508391 0.89883544 0.018917511 0.77749879 -2225.1103 0 294700 -2225.1103 -2225.1103 0.24952855 0.10792651 -0.81587456 1.4565337 -2225.1103 0 294800 -2225.1103 -2225.1103 -0.011990791 -0.17028441 -0.0027526792 0.13706471 -2225.1103 0 294825 -2225.1103 -2225.1103 -0.14593232 -0.20362845 -0.11537659 -0.11879192 -2225.1103 0 Loop time of 1.7245 on 1 procs for 565 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 = -2225.10364479 -2225.1103053 -2225.1103053 Force two-norm initial, final = 4.85497 0.000894276 Force max component initial, final = 4.62355 0.000672317 Final line search alpha, max atom move = 1 0.000672317 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0267 | 1.0267 | 1.0267 | 0.0 | 59.54 Neigh | 0.49662 | 0.49662 | 0.49662 | 0.0 | 28.80 Comm | 0.071975 | 0.071975 | 0.071975 | 0.0 | 4.17 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.03 Other | | 0.1285 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 250 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294825 -2225.002 -2225.002 168.46769 -99.717842 96.05849 509.06241 -2225.002 0 294900 -2225.0029 -2225.0029 8.2843878 49.080775 -23.898284 -0.32932714 -2225.0029 0 295000 -2225.0029 -2225.0029 -1.7302168 0.69541494 -4.2060515 -1.6800139 -2225.0029 0 295100 -2225.0029 -2225.0029 -0.0052304899 0.014971539 -0.17089135 0.14022834 -2225.0029 0 295200 -2225.0029 -2225.0029 0.026614174 0.016231021 0.027025317 0.036586184 -2225.0029 0 295288 -2225.0029 -2225.0029 0.032748556 0.083902424 0.023239025 -0.0088957802 -2225.0029 0 Loop time of 0.991265 on 1 procs for 463 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.0020268 -2225.00292554 -2225.00292554 Force two-norm initial, final = 1.77403 0.000294412 Force max component initial, final = 1.68073 0.000277027 Final line search alpha, max atom move = 1 0.000277027 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74374 | 0.74374 | 0.74374 | 0.0 | 75.03 Neigh | 0.1217 | 0.1217 | 0.1217 | 0.0 | 12.28 Comm | 0.030871 | 0.030871 | 0.030871 | 0.0 | 3.11 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.05 Other | | 0.09437 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295288 -2225.0832 -2225.0832 -141.33483 41.067767 -75.100094 -389.97217 -2225.0832 0 295300 -2225.0836 -2225.0836 62.959482 55.6582 54.001249 79.218996 -2225.0836 0 295400 -2225.0837 -2225.0837 -34.738449 -61.99063 -5.3428657 -36.881851 -2225.0837 0 295500 -2225.0837 -2225.0837 -0.28942943 -0.12592743 -0.44903089 -0.29332996 -2225.0837 0 295600 -2225.0837 -2225.0837 0.11842667 -0.094706118 0.17448855 0.27549758 -2225.0837 0 295663 -2225.0837 -2225.0837 0.076523541 0.11032254 -0.011865014 0.1311131 -2225.0837 0 Loop time of 1.0319 on 1 procs for 375 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 = -2225.08322306 -2225.08370893 -2225.08370893 Force two-norm initial, final = 1.33997 0.000734663 Force max component initial, final = 1.28759 0.000432903 Final line search alpha, max atom move = 1 0.000432903 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6789 | 0.6789 | 0.6789 | 0.0 | 65.79 Neigh | 0.25692 | 0.25692 | 0.25692 | 0.0 | 24.90 Comm | 0.037168 | 0.037168 | 0.037168 | 0.0 | 3.60 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.04 Other | | 0.05845 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 148 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295663 -2225.3478 -2225.3478 -398.90896 240.28328 -229.03524 -1207.9749 -2225.3478 0 295700 -2225.3525 -2225.3525 12.930108 20.745481 26.157534 -8.1126925 -2225.3525 0 295800 -2225.353 -2225.353 4.6728077 -22.889361 20.278687 16.629097 -2225.353 0 295900 -2225.353 -2225.353 -0.099834151 1.7090842 -0.12196739 -1.8866192 -2225.353 0 296000 -2225.353 -2225.353 1.2172855 2.7493442 -0.57880109 1.4813134 -2225.353 0 296100 -2225.353 -2225.353 0.16057361 -0.30216157 0.40836299 0.3755194 -2225.353 0 296109 -2225.353 -2225.353 -0.10178559 0.022836757 -0.043509057 -0.28468446 -2225.353 0 Loop time of 1.38692 on 1 procs for 446 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 = -2225.34778844 -2225.35300355 -2225.35300355 Force two-norm initial, final = 4.21183 0.00107914 Force max component initial, final = 3.98831 0.000939936 Final line search alpha, max atom move = 1 0.000939936 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80321 | 0.80321 | 0.80321 | 0.0 | 57.91 Neigh | 0.37133 | 0.37133 | 0.37133 | 0.0 | 26.77 Comm | 0.094192 | 0.094192 | 0.094192 | 0.0 | 6.79 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.04 Other | | 0.1176 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 284 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296109 -2225.7942 -2225.7942 -659.57296 367.00169 -354.84601 -1990.8746 -2225.7942 0 296200 -2225.8085 -2225.8085 -95.204156 -151.95313 -39.785957 -93.873378 -2225.8085 0 296300 -2225.8088 -2225.8088 -0.9034358 1.616511 -1.2544976 -3.0723208 -2225.8088 0 296400 -2225.8088 -2225.8088 -0.56042331 0.40128249 -0.1903266 -1.8922258 -2225.8088 0 296500 -2225.8088 -2225.8088 -0.7677196 -0.65350478 -0.53318235 -1.1164717 -2225.8088 0 296600 -2225.8088 -2225.8088 -0.0036473108 0.02162787 -0.0078307877 -0.024739014 -2225.8088 0 296700 -2225.8088 -2225.8088 -0.0085360668 -0.028859353 -0.031598005 0.034849158 -2225.8088 0 296800 -2225.8088 -2225.8088 -0.0015735786 -0.0069051844 0.0023023012 -0.00011785258 -2225.8088 0 296839 -2225.8088 -2225.8088 0.00010579049 -0.0003558151 0.0005413576 0.00013182896 -2225.8088 0 Loop time of 1.58076 on 1 procs for 730 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 = -2225.79421768 -2225.80881835 -2225.80881835 Force two-norm initial, final = 6.91338 2.40149e-06 Force max component initial, final = 6.57255 1.78695e-06 Final line search alpha, max atom move = 1 1.78695e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0654 | 1.0654 | 1.0654 | 0.0 | 67.40 Neigh | 0.32276 | 0.32276 | 0.32276 | 0.0 | 20.42 Comm | 0.054927 | 0.054927 | 0.054927 | 0.0 | 3.47 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.05 Other | | 0.1367 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 316 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296839 -2226.4146 -2226.4146 -935.58338 467.84766 -542.99553 -2731.6023 -2226.4146 0 296900 -2226.4415 -2226.4415 -347.37129 -245.42752 -253.66376 -543.02258 -2226.4415 0 297000 -2226.4427 -2226.4427 -3.061413 -8.3885568 -16.386912 15.59123 -2226.4427 0 297100 -2226.4427 -2226.4427 2.038172 1.2330963 3.5728459 1.3085737 -2226.4427 0 297200 -2226.4427 -2226.4427 -1.3747617 -0.042728666 -2.853161 -1.2283954 -2226.4427 0 297300 -2226.4427 -2226.4427 0.13057407 0.092187717 0.11372809 0.18580641 -2226.4427 0 297400 -2226.4427 -2226.4427 0.02489335 -0.0041362357 0.0033856732 0.075430612 -2226.4427 0 297500 -2226.4427 -2226.4427 0.045528961 -0.048916736 0.1104358 0.075067818 -2226.4427 0 297600 -2226.4427 -2226.4427 -0.033925037 0.034942419 -0.0349122 -0.10180533 -2226.4427 0 297700 -2226.4427 -2226.4427 -0.014072805 -0.015023622 0.011827091 -0.039021885 -2226.4427 0 297786 -2226.4427 -2226.4427 -0.026022015 -0.011059906 -0.029940631 -0.037065508 -2226.4427 0 Loop time of 2.25099 on 1 procs for 947 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 = -2226.41456743 -2226.44268492 -2226.44268492 Force two-norm initial, final = 9.4981 0.000162839 Force max component initial, final = 9.01655 0.000122349 Final line search alpha, max atom move = 1 0.000122349 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4963 | 1.4963 | 1.4963 | 0.0 | 66.47 Neigh | 0.44329 | 0.44329 | 0.44329 | 0.0 | 19.69 Comm | 0.11088 | 0.11088 | 0.11088 | 0.0 | 4.93 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.04 Other | | 0.1993 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48472 ave 48472 max 48472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48472 Ave neighs/atom = 417.862 Neighbor list builds = 298 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297786 -2227.1933 -2227.1933 -1149.1393 585.7809 -696.39029 -3336.8086 -2227.1933 0 297800 -2227.2288 -2227.2288 -259.78641 -350.76679 -131.77958 -296.81286 -2227.2288 0 297900 -2227.2361 -2227.2361 -127.6037 -10.636264 -305.8424 -66.332444 -2227.2361 0 298000 -2227.2365 -2227.2365 -7.9607847 -11.001732 -15.995222 3.1146001 -2227.2365 0 298100 -2227.2365 -2227.2365 1.2734594 -1.9472348 0.63747274 5.1301403 -2227.2365 0 298200 -2227.2365 -2227.2365 -0.26639421 -0.25788503 -0.40316358 -0.13813403 -2227.2365 0 298300 -2227.2365 -2227.2365 -0.25747355 0.13151654 -0.5816629 -0.32227429 -2227.2365 0 298400 -2227.2365 -2227.2365 -0.022510028 0.01434153 -0.060393563 -0.021478052 -2227.2365 0 298500 -2227.2365 -2227.2365 -0.0009055594 -0.019894876 0.012496018 0.0046821792 -2227.2365 0 298600 -2227.2365 -2227.2365 -1.1383629e-05 -9.8936326e-06 -1.4067263e-05 -1.0189993e-05 -2227.2365 0 298700 -2227.2365 -2227.2365 -3.3614171e-07 -3.1899327e-07 -4.0540155e-07 -2.8403029e-07 -2227.2365 0 298800 -2227.2365 -2227.2365 -4.4770051e-08 -6.895161e-08 -1.2207758e-07 5.6719034e-08 -2227.2365 0 298812 -2227.2365 -2227.2365 -3.1463354e-08 -3.5583206e-08 1.1685014e-08 -7.049187e-08 -2227.2365 0 Loop time of 2.11005 on 1 procs for 1026 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 = -2227.19334411 -2227.23654663 -2227.23654663 Force two-norm initial, final = 11.6338 2.71223e-10 Force max component initial, final = 11.0118 2.32637e-10 Final line search alpha, max atom move = 1 2.32637e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4169 | 1.4169 | 1.4169 | 0.0 | 67.15 Neigh | 0.43314 | 0.43314 | 0.43314 | 0.0 | 20.53 Comm | 0.087273 | 0.087273 | 0.087273 | 0.0 | 4.14 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.05 Other | | 0.1715 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 358 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298812 -2228.0994 -2228.0994 -1321.8083 707.07473 -852.45886 -3820.0408 -2228.0994 0 298900 -2228.1558 -2228.1558 2.5889198 5.4641354 9.4162148 -7.1135907 -2228.1558 0 299000 -2228.1565 -2228.1565 -19.482583 12.160603 -4.974535 -65.633818 -2228.1565 0 299100 -2228.1565 -2228.1565 -1.8015424 0.99398096 -2.3008315 -4.0977766 -2228.1565 0 299200 -2228.1565 -2228.1565 -0.029869292 0.69552592 -0.19291975 -0.59221404 -2228.1565 0 299300 -2228.1565 -2228.1565 -0.43567557 -0.0063639366 -0.84266653 -0.45799625 -2228.1565 0 299400 -2228.1565 -2228.1565 -0.16471584 -0.10736049 -0.14479677 -0.24199026 -2228.1565 0 299500 -2228.1565 -2228.1565 -0.0061966674 0.040668628 -0.06936396 0.01010533 -2228.1565 0 299600 -2228.1565 -2228.1565 0.0014394967 0.024169327 -0.010585333 -0.0092655038 -2228.1565 0 299700 -2228.1565 -2228.1565 -0.0032469579 -0.0017387565 -0.0050109793 -0.002991138 -2228.1565 0 299800 -2228.1565 -2228.1565 -8.7868517e-05 4.2297466e-06 -0.00080853132 0.00054069602 -2228.1565 0 299900 -2228.1565 -2228.1565 -7.6903716e-06 -2.9539678e-06 -9.7365341e-06 -1.0380613e-05 -2228.1565 0 299994 -2228.1565 -2228.1565 -7.4298928e-07 -1.5770009e-07 -1.2643395e-06 -8.0692824e-07 -2228.1565 0 Loop time of 2.38781 on 1 procs for 1182 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 = -2228.0994472 -2228.15652362 -2228.15652362 Force two-norm initial, final = 13.3728 5.00625e-09 Force max component initial, final = 12.6031 4.17028e-09 Final line search alpha, max atom move = 1 4.17028e-09 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7626 | 1.7626 | 1.7626 | 0.0 | 73.82 Neigh | 0.31622 | 0.31622 | 0.31622 | 0.0 | 13.24 Comm | 0.093105 | 0.093105 | 0.093105 | 0.0 | 3.90 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.05 Other | | 0.2144 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 312 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299994 -2229.0727 -2229.0727 -1393.2539 837.64146 -980.9839 -4036.4192 -2229.0727 0 300000 -2229.1146 -2229.1146 -945.75182 -703.2417 -1212.7803 -921.2335 -2229.1146 0 300100 -2229.1358 -2229.1358 -72.906609 -54.151943 -63.894116 -100.67377 -2229.1358 0 300200 -2229.1367 -2229.1367 -1.757709 1.381856 -3.9005943 -2.7543888 -2229.1367 0 300300 -2229.1368 -2229.1368 4.318568 8.1617153 -8.2105627 13.004551 -2229.1368 0 300400 -2229.1368 -2229.1368 -0.95710822 -1.1669564 -1.8745369 0.17016865 -2229.1368 0 300500 -2229.1368 -2229.1368 -1.7110162 7.1816287 -19.375229 7.0605517 -2229.1368 0 300600 -2229.1368 -2229.1368 0.00033650781 0.00066538566 0.0052962752 -0.0049521374 -2229.1368 0 300700 -2229.1368 -2229.1368 -0.00011338009 -0.00011128062 -0.00011996252 -0.00010889712 -2229.1368 0 300790 -2229.1368 -2229.1368 2.5085941e-08 4.7182877e-08 1.8925431e-08 9.1495165e-09 -2229.1368 0 Loop time of 2.41858 on 1 procs for 796 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 = -2229.07271922 -2229.13676023 -2229.13676023 Force two-norm initial, final = 14.2393 4.82928e-10 Force max component initial, final = 13.3129 1.55548e-10 Final line search alpha, max atom move = 1 1.55548e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4121 | 1.4121 | 1.4121 | 0.0 | 58.38 Neigh | 0.71334 | 0.71334 | 0.71334 | 0.0 | 29.49 Comm | 0.10093 | 0.10093 | 0.10093 | 0.0 | 4.17 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.04 Other | | 0.1911 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 446 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300790 -2230.0059 -2230.0059 -1300.1782 957.18087 -1072.8296 -3784.8858 -2230.0059 0 300800 -2230.044 -2230.044 -62.214354 474.86349 586.91246 -1248.419 -2230.044 0 300900 -2230.0629 -2230.0629 132.63204 233.91063 149.17356 14.811936 -2230.0629 0 301000 -2230.0633 -2230.0633 -43.180765 -14.080968 -90.91072 -24.550607 -2230.0633 0 301100 -2230.0634 -2230.0634 -6.5363338 -3.4941888 -20.344001 4.229188 -2230.0634 0 301200 -2230.0634 -2230.0634 0.58643902 0.52902501 0.92009585 0.31019621 -2230.0634 0 301300 -2230.0634 -2230.0634 -0.69405916 0.22802804 -1.35008 -0.96012552 -2230.0634 0 301400 -2230.0634 -2230.0634 -0.12372299 0.13435669 -0.29935686 -0.20616879 -2230.0634 0 301500 -2230.0634 -2230.0634 -0.018969326 -0.49586945 0.6732472 -0.23428573 -2230.0634 0 301600 -2230.0634 -2230.0634 -0.0644324 0.0031603199 -0.096463423 -0.099994098 -2230.0634 0 301700 -2230.0634 -2230.0634 -0.086579443 -0.2103735 -0.066970904 0.017606071 -2230.0634 0 301711 -2230.0634 -2230.0634 0.026199421 0.067788719 -0.0067609842 0.017570529 -2230.0634 0 Loop time of 3.05015 on 1 procs for 921 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.00588661 -2230.06338291 -2230.06338291 Force two-norm initial, final = 13.5963 0.000262657 Force max component initial, final = 12.4794 0.000223407 Final line search alpha, max atom move = 1 0.000223407 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8741 | 1.8741 | 1.8741 | 0.0 | 61.44 Neigh | 0.78197 | 0.78197 | 0.78197 | 0.0 | 25.64 Comm | 0.16702 | 0.16702 | 0.16702 | 0.0 | 5.48 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.04 Other | | 0.2257 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 497 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301711 -2230.7368 -2230.7368 -1001.6549 1025.178 -1117.172 -2912.9708 -2230.7368 0 301800 -2230.7705 -2230.7705 244.146 321.26852 209.88373 201.28576 -2230.7705 0 301900 -2230.771 -2230.771 -2.2306208 -2.6275604 1.864631 -5.9289331 -2230.771 0 302000 -2230.771 -2230.771 -6.8243106 2.0490762 -21.969931 -0.55207732 -2230.771 0 302100 -2230.771 -2230.771 0.52911564 -0.32945892 0.47944056 1.4373653 -2230.771 0 302200 -2230.771 -2230.771 0.14040602 -0.10934709 0.42358348 0.10698165 -2230.771 0 302300 -2230.771 -2230.771 -0.21743628 -0.36446796 0.24851829 -0.53635917 -2230.771 0 302400 -2230.771 -2230.771 0.089528659 0.21107983 -0.16866436 0.22617051 -2230.771 0 302438 -2230.771 -2230.771 0.013434691 0.0049338145 0.035844239 -0.00047398067 -2230.771 0 Loop time of 2.20558 on 1 procs for 727 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 = -2230.7368277 -2230.77100988 -2230.77100988 Force two-norm initial, final = 11.0083 0.000219674 Force max component initial, final = 9.6018 0.000118142 Final line search alpha, max atom move = 1 0.000118142 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4212 | 1.4212 | 1.4212 | 0.0 | 64.44 Neigh | 0.49264 | 0.49264 | 0.49264 | 0.0 | 22.34 Comm | 0.09048 | 0.09048 | 0.09048 | 0.0 | 4.10 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.04 Other | | 0.2002 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 309 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302438 -2231.0567 -2231.0567 -408.74379 1083.7385 -1053.5353 -1256.4345 -2231.0567 0 302500 -2231.0633 -2231.0633 7.6634752 32.737744 11.271362 -21.01868 -2231.0633 0 302600 -2231.0635 -2231.0635 -8.8927138 -13.438319 -0.71137834 -12.528444 -2231.0635 0 302700 -2231.0635 -2231.0635 0.017699161 -0.20455578 0.052593799 0.20505947 -2231.0635 0 302800 -2231.0635 -2231.0635 0.61449025 0.78113667 -0.53346971 1.5958038 -2231.0635 0 302900 -2231.0635 -2231.0635 0.43496458 0.35879999 0.011261962 0.93483178 -2231.0635 0 303000 -2231.0635 -2231.0635 0.096432865 -0.1234819 0.0857762 0.32700429 -2231.0635 0 303100 -2231.0635 -2231.0635 0.05578928 0.11431739 -0.020633356 0.073683803 -2231.0635 0 303200 -2231.0635 -2231.0635 -0.076498118 -0.044262094 -0.077917098 -0.10731516 -2231.0635 0 303283 -2231.0635 -2231.0635 0.21314407 0.26109142 0.094338105 0.28400269 -2231.0635 0 Loop time of 1.91785 on 1 procs for 845 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 = -2231.05674774 -2231.06350442 -2231.06350442 Force two-norm initial, final = 6.53542 0.00157766 Force max component initial, final = 4.14062 0.000935972 Final line search alpha, max atom move = 1 0.000935972 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.369 | 1.369 | 1.369 | 0.0 | 71.38 Neigh | 0.31307 | 0.31307 | 0.31307 | 0.0 | 16.32 Comm | 0.068483 | 0.068483 | 0.068483 | 0.0 | 3.57 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.06 Other | | 0.1659 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 240 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303283 -2230.7861 -2230.7861 429.11418 1050.2043 -881.20341 1118.3416 -2230.7861 0 303300 -2230.7904 -2230.7904 72.719543 19.033082 124.81213 74.313415 -2230.7904 0 303400 -2230.7911 -2230.7911 -10.909265 -18.569688 0.68508926 -14.843198 -2230.7911 0 303500 -2230.7911 -2230.7911 2.2001788 3.8043393 -0.018525857 2.814723 -2230.7911 0 303600 -2230.7911 -2230.7911 4.5341015 -0.086100786 8.1291499 5.5592553 -2230.7911 0 303700 -2230.7911 -2230.7911 -0.32268836 -0.59706164 -0.18903699 -0.18196644 -2230.7911 0 303800 -2230.7911 -2230.7911 0.024179823 0.061388954 -9.8287173e-05 0.011248804 -2230.7911 0 303848 -2230.7911 -2230.7911 0.01799462 0.045724291 0.010295944 -0.0020363763 -2230.7911 0 Loop time of 1.4474 on 1 procs for 565 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 = -2230.78611427 -2230.79108594 -2230.79108594 Force two-norm initial, final = 5.88127 0.000182357 Force max component initial, final = 3.68522 0.000150668 Final line search alpha, max atom move = 1 0.000150668 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91198 | 0.91198 | 0.91198 | 0.0 | 63.01 Neigh | 0.34097 | 0.34097 | 0.34097 | 0.0 | 23.56 Comm | 0.053346 | 0.053346 | 0.053346 | 0.0 | 3.69 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.05 Other | | 0.1402 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 242 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303848 -2229.8889 -2229.8889 1353.5443 902.15764 -624.41834 3782.8935 -2229.8889 0 303900 -2229.9372 -2229.9372 -105.14987 -277.47558 -15.677282 -22.296742 -2229.9372 0 304000 -2229.939 -2229.939 -15.508291 -42.629964 -9.9908331 6.0959222 -2229.939 0 304100 -2229.9391 -2229.9391 -0.39628162 -0.6429637 -0.22039894 -0.32548222 -2229.9391 0 304200 -2229.9391 -2229.9391 -0.59951873 -0.97568352 -1.2665007 0.44362801 -2229.9391 0 304300 -2229.9391 -2229.9391 0.98794901 1.3210088 1.4191905 0.2236478 -2229.9391 0 304400 -2229.9391 -2229.9391 -0.63641223 0.22975996 -1.3192649 -0.81973175 -2229.9391 0 304500 -2229.9391 -2229.9391 0.035045329 -0.20906976 0.14095284 0.17325291 -2229.9391 0 304600 -2229.9391 -2229.9391 -0.028193572 -0.28099848 0.19988415 -0.0034663859 -2229.9391 0 304700 -2229.9391 -2229.9391 0.00048036922 0.0021059701 -0.013674074 0.013009212 -2229.9391 0 304772 -2229.9391 -2229.9391 -0.042382253 -0.038155859 -0.04945971 -0.039531189 -2229.9391 0 Loop time of 2.33432 on 1 procs for 924 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 = -2229.88893534 -2229.93914667 -2229.93914667 Force two-norm initial, final = 13.2416 0.00024558 Force max component initial, final = 12.4666 0.00016305 Final line search alpha, max atom move = 1 0.00016305 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5913 | 1.5913 | 1.5913 | 0.0 | 68.17 Neigh | 0.41434 | 0.41434 | 0.41434 | 0.0 | 17.75 Comm | 0.12232 | 0.12232 | 0.12232 | 0.0 | 5.24 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.05 Other | | 0.2049 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 310 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304772 -2228.5212 -2228.5212 2130.1913 666.44228 -365.18156 6089.3132 -2228.5212 0 304800 -2228.6291 -2228.6291 -661.82907 -428.12083 -939.95004 -617.41634 -2228.6291 0 304900 -2228.6431 -2228.6431 -142.57861 28.628302 -85.713199 -370.65093 -2228.6431 0 305000 -2228.6436 -2228.6436 -8.3906782 15.726351 -24.293504 -16.604882 -2228.6436 0 305100 -2228.6437 -2228.6437 1.7947221 7.510896 1.7737118 -3.9004414 -2228.6437 0 305200 -2228.6437 -2228.6437 2.6178403 -0.49664163 5.5609441 2.7892184 -2228.6437 0 305300 -2228.6437 -2228.6437 0.43517122 0.35509509 1.1040887 -0.15367015 -2228.6437 0 305400 -2228.6437 -2228.6437 0.095488394 0.0043778772 0.095190371 0.18689693 -2228.6437 0 305500 -2228.6437 -2228.6437 0.26142023 0.26278279 0.26847033 0.25300756 -2228.6437 0 305600 -2228.6437 -2228.6437 -0.017111479 -0.024692368 -0.021913705 -0.0047283644 -2228.6437 0 305700 -2228.6437 -2228.6437 -0.0051194795 -0.0036043494 -0.0081898645 -0.0035642247 -2228.6437 0 305789 -2228.6437 -2228.6437 0.0020365869 0.00034519697 0.0031287469 0.0026358169 -2228.6437 0 Loop time of 3.04817 on 1 procs for 1017 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 = -2228.52124299 -2228.6436721 -2228.6436721 Force two-norm initial, final = 20.6549 1.96546e-05 Force max component initial, final = 20.0727 1.03179e-05 Final line search alpha, max atom move = 1 1.03179e-05 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9349 | 1.9349 | 1.9349 | 0.0 | 63.48 Neigh | 0.65866 | 0.65866 | 0.65866 | 0.0 | 21.61 Comm | 0.13719 | 0.13719 | 0.13719 | 0.0 | 4.50 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.04 Other | | 0.3158 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 443 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305789 -2226.929 -2226.929 2578.7617 337.6467 -140.20773 7538.8461 -2226.929 0 305800 -2227.0717 -2227.0717 1259.9269 58.849968 97.044977 3623.8858 -2227.0717 0 305900 -2227.1079 -2227.1079 74.522149 67.332276 32.098506 124.13567 -2227.1079 0 306000 -2227.1083 -2227.1083 1.5401655 31.747405 2.542715 -29.669623 -2227.1083 0 306100 -2227.1084 -2227.1084 -0.96418292 -11.071775 8.7564539 -0.57722816 -2227.1084 0 306200 -2227.1084 -2227.1084 -0.68120046 -1.5113447 0.14531777 -0.67757446 -2227.1084 0 306300 -2227.1084 -2227.1084 -0.045707335 -1.1106345 -0.030580699 1.0040932 -2227.1084 0 306400 -2227.1084 -2227.1084 -0.053066436 0.1411419 -0.2826136 -0.017727613 -2227.1084 0 306500 -2227.1084 -2227.1084 -0.017969455 -0.016226986 -0.016513403 -0.021167977 -2227.1084 0 306600 -2227.1084 -2227.1084 -5.5258044e-05 0.00016423959 -0.0001810997 -0.00014891403 -2227.1084 0 306700 -2227.1084 -2227.1084 -9.306166e-05 -0.0001593126 -0.00014691578 2.7043407e-05 -2227.1084 0 306800 -2227.1084 -2227.1084 -8.2265602e-08 -9.2196113e-08 -3.1500094e-08 -1.231006e-07 -2227.1084 0 306867 -2227.1084 -2227.1084 -1.4400585e-07 -3.2611657e-07 -1.6240185e-07 5.6500879e-08 -2227.1084 0 Loop time of 2.58782 on 1 procs for 1078 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 = -2226.9289867 -2227.10837606 -2227.10837606 Force two-norm initial, final = 25.4103 1.2293e-09 Force max component initial, final = 24.861 1.0761e-09 Final line search alpha, max atom move = 1 1.0761e-09 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6904 | 1.6904 | 1.6904 | 0.0 | 65.32 Neigh | 0.53807 | 0.53807 | 0.53807 | 0.0 | 20.79 Comm | 0.14141 | 0.14141 | 0.14141 | 0.0 | 5.46 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.05 Other | | 0.2164 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 438 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306867 -2225.3162 -2225.3162 2727.8542 51.122271 27.159454 8105.2808 -2225.3162 0 306900 -2225.503 -2225.503 188.84434 1293.353 -120.67258 -606.14737 -2225.503 0 307000 -2225.5161 -2225.5161 4.1134386 62.096343 129.82609 -179.58212 -2225.5161 0 307100 -2225.5168 -2225.5168 -8.0805432 41.754922 -22.220684 -43.775867 -2225.5168 0 307200 -2225.5169 -2225.5169 -1.9328926 -2.9378125 -0.99936657 -1.8614989 -2225.5169 0 307300 -2225.517 -2225.517 -0.068224711 4.7966391 -0.42588956 -4.5754237 -2225.517 0 307400 -2225.517 -2225.517 0.081078986 0.37208875 0.15703832 -0.28589011 -2225.517 0 307500 -2225.517 -2225.517 -0.57695226 -0.58478013 -0.79607911 -0.34999754 -2225.517 0 307600 -2225.517 -2225.517 -0.20760728 -0.19794909 -0.37022737 -0.054645391 -2225.517 0 307635 -2225.517 -2225.517 0.0063938118 -0.015958874 0.0062154456 0.028924864 -2225.517 0 Loop time of 1.86243 on 1 procs for 768 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 = -2225.31624767 -2225.5169522 -2225.5169522 Force two-norm initial, final = 27.2869 0.000177882 Force max component initial, final = 26.7422 9.54268e-05 Final line search alpha, max atom move = 1 9.54268e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1645 | 1.1645 | 1.1645 | 0.0 | 62.52 Neigh | 0.48159 | 0.48159 | 0.48159 | 0.0 | 25.86 Comm | 0.066449 | 0.066449 | 0.066449 | 0.0 | 3.57 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.04 Other | | 0.1489 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 409 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307635 -2223.8031 -2223.8031 2634.0942 -157.9986 86.725111 7973.556 -2223.8031 0 307700 -2223.9854 -2223.9854 659.51939 108.10451 1092.6049 777.84877 -2223.9854 0 307800 -2223.9934 -2223.9934 -16.255755 -50.017608 28.192798 -26.942455 -2223.9934 0 307900 -2223.9937 -2223.9937 -12.138448 -16.316854 -3.8970126 -16.201477 -2223.9937 0 308000 -2223.9938 -2223.9938 0.81535762 2.2843345 0.024025537 0.13771287 -2223.9938 0 308100 -2223.9938 -2223.9938 -0.48980703 0.020325115 0.47140794 -1.9611541 -2223.9938 0 308200 -2223.9938 -2223.9938 -0.21693523 -0.13766746 -0.22276846 -0.29036977 -2223.9938 0 308300 -2223.9938 -2223.9938 -0.19339857 -0.45666747 -0.34558783 0.22205959 -2223.9938 0 308400 -2223.9938 -2223.9938 0.061206938 0.024043622 0.090483729 0.069093461 -2223.9938 0 308500 -2223.9938 -2223.9938 -2.4770233e-05 -4.7136551e-05 -5.589332e-05 2.8719172e-05 -2223.9938 0 308600 -2223.9938 -2223.9938 -1.4770382e-05 -4.1476504e-05 5.4362502e-05 -5.7197145e-05 -2223.9938 0 308685 -2223.9938 -2223.9938 -6.5805735e-09 -2.1761452e-07 6.4555428e-08 1.3331737e-07 -2223.9938 0 Loop time of 2.42225 on 1 procs for 1050 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 = -2223.80314434 -2223.99376173 -2223.99376173 Force two-norm initial, final = 26.8479 1.3625e-09 Force max component initial, final = 26.3219 7.18849e-10 Final line search alpha, max atom move = 1 7.18849e-10 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5158 | 1.5158 | 1.5158 | 0.0 | 62.58 Neigh | 0.56421 | 0.56421 | 0.56421 | 0.0 | 23.29 Comm | 0.076401 | 0.076401 | 0.076401 | 0.0 | 3.15 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.017758 | 0.017758 | 0.017758 | 0.0 | 0.73 Other | | 0.2479 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 414 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308685 -2222.4457 -2222.4457 2408.3411 -297.07263 122.68935 7399.4067 -2222.4457 0 308700 -2222.5827 -2222.5827 252.65426 2175.1005 -2568.4216 1151.2839 -2222.5827 0 308800 -2222.609 -2222.609 -24.5513 8.5791147 -116.5653 34.332286 -2222.609 0 308900 -2222.6097 -2222.6097 10.372748 14.420099 14.170375 2.5277698 -2222.6097 0 309000 -2222.6097 -2222.6097 -1.1219443 1.6513016 -1.0041624 -4.012972 -2222.6097 0 309100 -2222.6097 -2222.6097 -3.1248214 -4.6375616 -5.2587814 0.52187886 -2222.6097 0 309200 -2222.6097 -2222.6097 -0.037372029 0.20302052 0.12227922 -0.43741582 -2222.6097 0 309300 -2222.6097 -2222.6097 0.20911947 0.52179553 -0.091890631 0.19745352 -2222.6097 0 309400 -2222.6097 -2222.6097 -0.0040672923 -0.0013210463 -0.0065644887 -0.0043163419 -2222.6097 0 309500 -2222.6097 -2222.6097 -0.00064405399 0.0005859721 -0.00093309621 -0.0015850379 -2222.6097 0 309600 -2222.6097 -2222.6097 -1.0906628e-05 -1.4112285e-05 -1.3899176e-05 -4.7084214e-06 -2222.6097 0 309700 -2222.6097 -2222.6097 -4.2134849e-07 1.5638708e-07 -2.4319465e-07 -1.1772379e-06 -2222.6097 0 309741 -2222.6097 -2222.6097 -1.7746471e-08 -1.9224078e-08 -3.5495911e-08 1.4805755e-09 -2222.6097 0 Loop time of 2.70973 on 1 procs for 1056 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 = -2222.44568892 -2222.6096867 -2222.6096867 Force two-norm initial, final = 24.9306 1.13811e-09 Force max component initial, final = 24.4399 2.87821e-10 Final line search alpha, max atom move = 1 2.87821e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.78 | 1.78 | 1.78 | 0.0 | 65.69 Neigh | 0.58181 | 0.58181 | 0.58181 | 0.0 | 21.47 Comm | 0.10895 | 0.10895 | 0.10895 | 0.0 | 4.02 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.04 Other | | 0.2376 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 434 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309741 -2221.2708 -2221.2708 2143.1792 -319.69443 148.08556 6601.1466 -2221.2708 0 309800 -2221.395 -2221.395 -351.59685 -1069.0602 213.97538 -199.70572 -2221.395 0 309900 -2221.3997 -2221.3997 2.7919966 7.126551 14.762662 -13.513224 -2221.3997 0 310000 -2221.3998 -2221.3998 -25.327721 -17.671062 3.7476362 -62.059738 -2221.3998 0 310100 -2221.3999 -2221.3999 2.2471621 3.7406272 -1.1945165 4.1953754 -2221.3999 0 310200 -2221.3999 -2221.3999 5.6240622 6.336405 0.37802296 10.157759 -2221.3999 0 310300 -2221.3999 -2221.3999 -0.29634579 -0.28408847 0.021873649 -0.62682255 -2221.3999 0 310400 -2221.3999 -2221.3999 0.092397582 0.077882105 0.089709709 0.10960093 -2221.3999 0 310500 -2221.3999 -2221.3999 0.0055546385 0.0099785446 0.00061257134 0.0060727995 -2221.3999 0 310585 -2221.3999 -2221.3999 1.3608091e-05 2.055015e-06 5.0484315e-05 -1.1715058e-05 -2221.3999 0 Loop time of 1.89482 on 1 procs for 844 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 = -2221.27076709 -2221.39987602 -2221.39987602 Force two-norm initial, final = 22.2489 4.00382e-07 Force max component initial, final = 21.8149 1.66907e-07 Final line search alpha, max atom move = 1 1.66907e-07 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1426 | 1.1426 | 1.1426 | 0.0 | 60.30 Neigh | 0.48697 | 0.48697 | 0.48697 | 0.0 | 25.70 Comm | 0.099995 | 0.099995 | 0.099995 | 0.0 | 5.28 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.05 Other | | 0.1641 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 427 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310585 -2220.2791 -2220.2791 1788.8372 -401.4067 140.71055 5627.2079 -2220.2791 0 310600 -2220.3556 -2220.3556 -806.05208 -1094.2379 -1020.1087 -303.80964 -2220.3556 0 310700 -2220.3725 -2220.3725 -145.21472 -370.32596 -58.510285 -6.8079227 -2220.3725 0 310800 -2220.3741 -2220.3741 6.0793754 14.89077 1.3645035 1.9828528 -2220.3741 0 310900 -2220.3741 -2220.3741 -0.97593934 -6.6538068 -1.8249653 5.5509541 -2220.3741 0 311000 -2220.3741 -2220.3741 1.2941526 -0.068561411 1.6776485 2.2733706 -2220.3741 0 311100 -2220.3741 -2220.3741 0.34794116 -1.1202551 0.97326337 1.1908152 -2220.3741 0 311200 -2220.3741 -2220.3741 -0.54081483 -0.82893307 -0.13865492 -0.6548565 -2220.3741 0 311300 -2220.3741 -2220.3741 -0.34910822 -0.15877866 -0.58446571 -0.30408027 -2220.3741 0 311400 -2220.3741 -2220.3741 -0.12330598 -0.053416101 -0.25162545 -0.064876385 -2220.3741 0 311500 -2220.3741 -2220.3741 -0.0085299142 0.008718258 -0.027201389 -0.0071066115 -2220.3741 0 311600 -2220.3741 -2220.3741 -0.042797759 -0.073791663 -0.0084719341 -0.04612968 -2220.3741 0 311636 -2220.3741 -2220.3741 -0.0041673757 0.022552068 -0.021796469 -0.013257726 -2220.3741 0 Loop time of 2.58662 on 1 procs for 1051 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 = -2220.2790572 -2220.37409757 -2220.37409757 Force two-norm initial, final = 18.9966 0.000129371 Force max component initial, final = 18.6052 7.45988e-05 Final line search alpha, max atom move = 1 7.45988e-05 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5895 | 1.5895 | 1.5895 | 0.0 | 61.45 Neigh | 0.66263 | 0.66263 | 0.66263 | 0.0 | 25.62 Comm | 0.15038 | 0.15038 | 0.15038 | 0.0 | 5.81 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.04 Other | | 0.1827 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 408 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311636 -2219.4649 -2219.4649 1450.0295 -389.47417 101.10217 4638.4606 -2219.4649 0 311700 -2219.527 -2219.527 -568.4143 -54.924048 -1169.5379 -480.7809 -2219.527 0 311800 -2219.5303 -2219.5303 29.191009 21.05658 -59.769998 126.28644 -2219.5303 0 311900 -2219.5305 -2219.5305 1.3860491 2.4327328 -0.049069046 1.7744836 -2219.5305 0 312000 -2219.5305 -2219.5305 2.7466343 -2.0921424 3.589112 6.7429331 -2219.5305 0 312100 -2219.5305 -2219.5305 0.26245283 1.6251527 -3.5870605 2.7492663 -2219.5305 0 312200 -2219.5305 -2219.5305 -0.0085620528 -0.041315569 -0.045902643 0.061532054 -2219.5305 0 312300 -2219.5305 -2219.5305 0.0749286 0.17488853 0.040410315 0.0094869585 -2219.5305 0 312307 -2219.5305 -2219.5305 -0.01240244 -0.029238867 -0.0029233314 -0.0050451202 -2219.5305 0 Loop time of 2.11533 on 1 procs for 671 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 = -2219.46490781 -2219.53054042 -2219.53054042 Force two-norm initial, final = 15.6748 0.00010095 Force max component initial, final = 15.3425 9.67503e-05 Final line search alpha, max atom move = 1 9.67503e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1962 | 1.1962 | 1.1962 | 0.0 | 56.55 Neigh | 0.66224 | 0.66224 | 0.66224 | 0.0 | 31.31 Comm | 0.10778 | 0.10778 | 0.10778 | 0.0 | 5.10 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.03 Other | | 0.1482 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 377 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312307 -2218.823 -2218.823 1140.9245 -336.24409 92.007915 3667.0097 -2218.823 0 312400 -2218.864 -2218.864 -73.145745 -66.644936 -53.117778 -99.674521 -2218.864 0 312500 -2218.8645 -2218.8645 -12.789349 -3.1064983 -46.178604 10.917055 -2218.8645 0 312600 -2218.8645 -2218.8645 -3.9370476 -2.7294643 -1.1606264 -7.9210523 -2218.8645 0 312700 -2218.8645 -2218.8645 -0.32324123 -0.48632845 -0.23718409 -0.24621114 -2218.8645 0 312800 -2218.8645 -2218.8645 0.071934645 0.011285838 -0.032778328 0.23729643 -2218.8645 0 312900 -2218.8645 -2218.8645 0.080190818 0.016841607 0.0075029149 0.21622793 -2218.8645 0 312968 -2218.8645 -2218.8645 -0.048889858 0.028059535 -0.028901626 -0.14582748 -2218.8645 0 Loop time of 1.37869 on 1 procs for 661 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 = -2218.82300553 -2218.86453404 -2218.86453404 Force two-norm initial, final = 12.4024 0.000640918 Force max component initial, final = 12.1335 0.000482519 Final line search alpha, max atom move = 1 0.000482519 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91465 | 0.91465 | 0.91465 | 0.0 | 66.34 Neigh | 0.31696 | 0.31696 | 0.31696 | 0.0 | 22.99 Comm | 0.052703 | 0.052703 | 0.052703 | 0.0 | 3.82 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.05 Other | | 0.09358 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 332 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312968 -2218.3462 -2218.3462 855.27952 -253.13708 81.994625 2736.981 -2218.3462 0 313000 -2218.368 -2218.368 31.590541 8.0093934 49.219182 37.543049 -2218.368 0 313100 -2218.3693 -2218.3693 17.354267 -42.807418 77.217779 17.65244 -2218.3693 0 313200 -2218.3695 -2218.3695 -3.7173258 -3.3794608 -2.7277812 -5.0447354 -2218.3695 0 313300 -2218.3695 -2218.3695 -0.089566036 -1.0545186 0.2965093 0.48931123 -2218.3695 0 313400 -2218.3695 -2218.3695 0.10911158 -0.41046946 2.0094308 -1.2716266 -2218.3695 0 313500 -2218.3695 -2218.3695 -0.11189867 -0.31201211 -0.52522128 0.50153738 -2218.3695 0 313600 -2218.3695 -2218.3695 -0.020545593 -0.0076325328 -0.029029366 -0.02497488 -2218.3695 0 313700 -2218.3695 -2218.3695 -7.3047067e-05 0.0012315357 -0.0017752463 0.00032456939 -2218.3695 0 313800 -2218.3695 -2218.3695 0.00023593995 0.00036315313 0.00046271473 -0.00011804801 -2218.3695 0 313900 -2218.3695 -2218.3695 -4.9544449e-07 -1.6595438e-05 2.1729916e-05 -6.620812e-06 -2218.3695 0 313969 -2218.3695 -2218.3695 -3.5191096e-07 -3.3643273e-06 -1.9478526e-06 4.256447e-06 -2218.3695 0 Loop time of 2.01411 on 1 procs for 1001 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 = -2218.3462027 -2218.3695372 -2218.3695372 Force two-norm initial, final = 9.25803 2.46642e-08 Force max component initial, final = 9.05878 1.40879e-08 Final line search alpha, max atom move = 1 1.40879e-08 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3394 | 1.3394 | 1.3394 | 0.0 | 66.50 Neigh | 0.42278 | 0.42278 | 0.42278 | 0.0 | 20.99 Comm | 0.088751 | 0.088751 | 0.088751 | 0.0 | 4.41 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.05 Other | | 0.1618 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 367 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313969 -2218.0286 -2218.0286 560.81943 -186.51573 48.075902 1820.8981 -2218.0286 0 314000 -2218.038 -2218.038 2.1001045 10.069539 -34.015909 30.246684 -2218.038 0 314100 -2218.0391 -2218.0391 -23.952834 -9.6879033 -7.3482996 -54.822298 -2218.0391 0 314200 -2218.0391 -2218.0391 -0.40676083 2.3452025 -9.2891251 5.7236401 -2218.0391 0 314300 -2218.0391 -2218.0391 -0.17448848 -0.22630703 0.2166753 -0.5138337 -2218.0391 0 314400 -2218.0391 -2218.0391 1.9023094 1.2638873 2.0932057 2.3498351 -2218.0391 0 314500 -2218.0391 -2218.0391 -0.04102821 -0.0073705613 -0.029400285 -0.086313784 -2218.0391 0 314600 -2218.0391 -2218.0391 0.065872129 0.093572243 0.095056061 0.0089880823 -2218.0391 0 314700 -2218.0391 -2218.0391 -0.008141981 -0.00033527318 0.0087907196 -0.03288139 -2218.0391 0 314800 -2218.0391 -2218.0391 -0.00065750997 0.00067220833 -0.00094457387 -0.0017001644 -2218.0391 0 314859 -2218.0391 -2218.0391 0.0046814128 0.0051402432 0.0016315307 0.0072724643 -2218.0391 0 Loop time of 1.7317 on 1 procs for 890 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 = -2218.02861005 -2218.03906591 -2218.03906591 Force two-norm initial, final = 6.16426 2.99921e-05 Force max component initial, final = 6.02806 2.40754e-05 Final line search alpha, max atom move = 1 2.40754e-05 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2174 | 1.2174 | 1.2174 | 0.0 | 70.30 Neigh | 0.28032 | 0.28032 | 0.28032 | 0.0 | 16.19 Comm | 0.0708 | 0.0708 | 0.0708 | 0.0 | 4.09 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.05 Other | | 0.162 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 292 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314859 -2217.8658 -2217.8658 299.81984 -59.474704 20.230775 938.70346 -2217.8658 0 314900 -2217.8685 -2217.8685 85.599419 164.5835 -11.073785 103.28854 -2217.8685 0 315000 -2217.8686 -2217.8686 11.476342 19.034908 9.8499318 5.544186 -2217.8686 0 315100 -2217.8686 -2217.8686 -0.83379349 0.024334892 -1.1952249 -1.3304905 -2217.8686 0 315200 -2217.8686 -2217.8686 0.061067318 0.11507923 0.0073929835 0.060729745 -2217.8686 0 315300 -2217.8686 -2217.8686 -0.037533718 0.042932624 -0.05320401 -0.10232977 -2217.8686 0 315400 -2217.8686 -2217.8686 0.0024244473 0.0068490182 -0.02981991 0.030244234 -2217.8686 0 315500 -2217.8686 -2217.8686 -0.01760313 0.0030748423 -0.027011307 -0.028872924 -2217.8686 0 315563 -2217.8686 -2217.8686 -0.0034236233 -0.01815698 0.031869514 -0.023983403 -2217.8686 0 Loop time of 1.59087 on 1 procs for 704 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 = -2217.86579392 -2217.86859615 -2217.86859615 Force two-norm initial, final = 3.167 0.00014559 Force max component initial, final = 3.10802 0.000105527 Final line search alpha, max atom move = 1 0.000105527 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0284 | 1.0284 | 1.0284 | 0.0 | 64.65 Neigh | 0.34794 | 0.34794 | 0.34794 | 0.0 | 21.87 Comm | 0.072651 | 0.072651 | 0.072651 | 0.0 | 4.57 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.05 Other | | 0.1409 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 246 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315563 -2217.8574 -2217.8574 30.871151 12.326633 7.509425 72.777393 -2217.8574 0 315600 -2217.8574 -2217.8574 -2.9027568 -2.7367471 -4.8990484 -1.0724748 -2217.8574 0 315700 -2217.8574 -2217.8574 -0.18352645 0.13668418 -0.72759181 0.040328277 -2217.8574 0 315800 -2217.8574 -2217.8574 -0.14729204 0.12664193 -0.41435692 -0.15416115 -2217.8574 0 315855 -2217.8574 -2217.8574 -0.093425413 -0.18789961 0.037591646 -0.12996828 -2217.8574 0 Loop time of 0.719659 on 1 procs for 292 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 = -2217.85741994 -2217.85743605 -2217.85743605 Force two-norm initial, final = 0.249219 0.000848981 Force max component initial, final = 0.240983 0.000622183 Final line search alpha, max atom move = 1 0.000622183 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52642 | 0.52642 | 0.52642 | 0.0 | 73.15 Neigh | 0.11452 | 0.11452 | 0.11452 | 0.0 | 15.91 Comm | 0.036482 | 0.036482 | 0.036482 | 0.0 | 5.07 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.04 Other | | 0.04184 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315855 -2218.0019 -2218.0019 -240.98524 66.354319 -13.816381 -775.49365 -2218.0019 0 315900 -2218.0038 -2218.0038 -5.3877288 18.757521 2.1967736 -37.117481 -2218.0038 0 316000 -2218.0039 -2218.0039 11.543271 23.779074 -0.5769755 11.427716 -2218.0039 0 316100 -2218.0039 -2218.0039 -1.8900783 -1.0018083 -2.8520617 -1.816365 -2218.0039 0 316200 -2218.0039 -2218.0039 -0.82002092 -1.2300353 -0.33899135 -0.89103613 -2218.0039 0 316300 -2218.0039 -2218.0039 -0.16738404 -0.13805938 -0.32948869 -0.03460405 -2218.0039 0 316400 -2218.0039 -2218.0039 0.066734549 -0.014002206 0.48827845 -0.2740726 -2218.0039 0 316500 -2218.0039 -2218.0039 -0.08913122 -0.12792206 -0.012886526 -0.12658508 -2218.0039 0 316600 -2218.0039 -2218.0039 -0.058029902 -0.048827094 -0.15726929 0.032006676 -2218.0039 0 316683 -2218.0039 -2218.0039 0.011888897 0.011939976 0.025656404 -0.0019296907 -2218.0039 0 Loop time of 1.46646 on 1 procs for 828 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 = -2218.0019259 -2218.00392145 -2218.00392145 Force two-norm initial, final = 2.62082 0.000142005 Force max component initial, final = 2.56786 8.49498e-05 Final line search alpha, max atom move = 1 8.49498e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 72.14 Neigh | 0.21609 | 0.21609 | 0.21609 | 0.0 | 14.74 Comm | 0.054179 | 0.054179 | 0.054179 | 0.0 | 3.69 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.06 Other | | 0.1373 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 204 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316683 -2218.3011 -2218.3011 -469.41842 177.02499 -6.0027947 -1579.2774 -2218.3011 0 316700 -2218.3083 -2218.3083 55.956291 125.02954 44.413603 -1.5742692 -2218.3083 0 316800 -2218.3096 -2218.3096 17.497122 6.1574991 36.853961 9.4799069 -2218.3096 0 316900 -2218.3096 -2218.3096 4.1470735 9.784382 -9.7897223 12.446561 -2218.3096 0 317000 -2218.3096 -2218.3096 0.1198957 -0.53293611 0.29305424 0.59956896 -2218.3096 0 317100 -2218.3096 -2218.3096 0.0069259602 0.041903993 -0.1646133 0.14348719 -2218.3096 0 317200 -2218.3096 -2218.3096 0.26953935 0.28066021 0.70198819 -0.17403035 -2218.3096 0 317300 -2218.3096 -2218.3096 0.032861728 0.075348242 -0.04375178 0.066988723 -2218.3096 0 317400 -2218.3096 -2218.3096 -0.0071610367 -0.0052737195 -0.0067684382 -0.0094409524 -2218.3096 0 317500 -2218.3096 -2218.3096 -0.0040340076 -0.0091087517 0.0018616486 -0.0048549197 -2218.3096 0 317566 -2218.3096 -2218.3096 -0.015468388 -0.024244973 -0.0066343706 -0.015525822 -2218.3096 0 Loop time of 2.32184 on 1 procs for 883 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 = -2218.30111926 -2218.30963801 -2218.30963801 Force two-norm initial, final = 5.35122 9.81062e-05 Force max component initial, final = 5.22905 8.02646e-05 Final line search alpha, max atom move = 1 8.02646e-05 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5339 | 1.5339 | 1.5339 | 0.0 | 66.07 Neigh | 0.48674 | 0.48674 | 0.48674 | 0.0 | 20.96 Comm | 0.11981 | 0.11981 | 0.11981 | 0.0 | 5.16 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.04 Other | | 0.1801 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 268 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317566 -2218.7592 -2218.7592 -760.52289 195.12662 -75.870586 -2400.8247 -2218.7592 0 317600 -2218.7771 -2218.7771 130.16682 112.06041 38.82684 239.6132 -2218.7771 0 317700 -2218.779 -2218.779 -32.579303 71.89564 -88.492163 -81.141386 -2218.779 0 317800 -2218.7791 -2218.7791 1.0961646 2.8948011 5.2371555 -4.8434627 -2218.7791 0 317900 -2218.7791 -2218.7791 3.3317758 6.8422135 5.367236 -2.2141222 -2218.7791 0 318000 -2218.7791 -2218.7791 -0.099310793 0.017147195 -0.25554995 -0.059529623 -2218.7791 0 318011 -2218.7791 -2218.7791 -0.041525096 -0.057054225 -0.087035496 0.019514434 -2218.7791 0 Loop time of 1.02003 on 1 procs for 445 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 = -2218.75921599 -2218.77913825 -2218.77913825 Force two-norm initial, final = 8.11359 0.000600903 Force max component initial, final = 7.94818 0.000288086 Final line search alpha, max atom move = 1 0.000288086 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58211 | 0.58211 | 0.58211 | 0.0 | 57.07 Neigh | 0.32822 | 0.32822 | 0.32822 | 0.0 | 32.18 Comm | 0.042306 | 0.042306 | 0.042306 | 0.0 | 4.15 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.04 Other | | 0.06678 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 310 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318011 -2219.3819 -2219.3819 -1000.7913 264.64983 -81.577537 -3185.4462 -2219.3819 0 318100 -2219.4173 -2219.4173 24.88414 -14.134967 70.275125 18.512262 -2219.4173 0 318200 -2219.4177 -2219.4177 -16.566944 0.29141535 -10.908911 -39.083335 -2219.4177 0 318300 -2219.4178 -2219.4178 2.8657317 -0.23039453 6.3987666 2.4288231 -2219.4178 0 318400 -2219.4178 -2219.4178 -0.28886693 -0.57419143 -0.13017736 -0.16223198 -2219.4178 0 318500 -2219.4178 -2219.4178 -0.1318151 0.16574129 -0.56568562 0.0044990201 -2219.4178 0 318587 -2219.4178 -2219.4178 0.071749518 0.10315074 0.062727167 0.049370651 -2219.4178 0 Loop time of 2.0349 on 1 procs for 576 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 = -2219.38194331 -2219.41776569 -2219.41776569 Force two-norm initial, final = 10.7646 0.000471777 Force max component initial, final = 10.5436 0.000341318 Final line search alpha, max atom move = 1 0.000341318 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1482 | 1.1482 | 1.1482 | 0.0 | 56.42 Neigh | 0.62298 | 0.62298 | 0.62298 | 0.0 | 30.61 Comm | 0.074915 | 0.074915 | 0.074915 | 0.0 | 3.68 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.03 Other | | 0.1881 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 346 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318587 -2220.1755 -2220.1755 -1260.8044 292.53468 -115.37983 -3959.568 -2220.1755 0 318600 -2220.2211 -2220.2211 83.698403 104.14711 47.83302 99.11508 -2220.2211 0 318700 -2220.2309 -2220.2309 -33.788712 99.348198 -11.399523 -189.31481 -2220.2309 0 318800 -2220.232 -2220.232 -4.9209851 -3.1699271 -10.864584 -0.72844402 -2220.232 0 318900 -2220.232 -2220.232 0.38420075 0.057680447 1.6238295 -0.52890767 -2220.232 0 319000 -2220.232 -2220.232 -0.053744657 -0.13539757 -0.30417351 0.27833711 -2220.232 0 319100 -2220.232 -2220.232 0.081190945 0.094911391 0.11156757 0.03709387 -2220.232 0 319200 -2220.232 -2220.232 0.0018333257 0.0037470463 -0.0046806826 0.0064336135 -2220.232 0 319262 -2220.232 -2220.232 9.7142542e-05 0.00030435153 0.00046066344 -0.00047358734 -2220.232 0 Loop time of 1.27844 on 1 procs for 675 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 = -2220.17550908 -2220.23196709 -2220.23196709 Force two-norm initial, final = 13.3714 7.64244e-06 Force max component initial, final = 13.1022 1.5671e-06 Final line search alpha, max atom move = 1 1.5671e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84728 | 0.84728 | 0.84728 | 0.0 | 66.27 Neigh | 0.2783 | 0.2783 | 0.2783 | 0.0 | 21.77 Comm | 0.052063 | 0.052063 | 0.052063 | 0.0 | 4.07 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.05 Other | | 0.09995 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 289 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319262 -2221.1471 -2221.1471 -1479.4988 332.1179 -105.51186 -4665.1023 -2221.1471 0 319300 -2221.2223 -2221.2223 -73.496217 -135.45952 40.862039 -125.89117 -2221.2223 0 319400 -2221.2274 -2221.2274 -76.604474 -10.293454 -15.369691 -204.15028 -2221.2274 0 319500 -2221.2279 -2221.2279 -2.8071651 -6.4949435 -11.358057 9.4315052 -2221.2279 0 319600 -2221.2279 -2221.2279 -1.8699403 1.8312658 -6.0268182 -1.4142686 -2221.2279 0 319700 -2221.2279 -2221.2279 -0.4798164 -0.13135277 -0.38957732 -0.91851912 -2221.2279 0 319800 -2221.2279 -2221.2279 0.02009175 0.034927287 0.037182814 -0.011834852 -2221.2279 0 319895 -2221.2279 -2221.2279 0.039140262 0.031603692 0.051474689 0.034342407 -2221.2279 0 Loop time of 1.51135 on 1 procs for 633 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 = -2221.14709997 -2221.227893 -2221.227893 Force two-norm initial, final = 15.7507 0.000237782 Force max component initial, final = 15.4315 0.00017021 Final line search alpha, max atom move = 1 0.00017021 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82647 | 0.82647 | 0.82647 | 0.0 | 54.68 Neigh | 0.47341 | 0.47341 | 0.47341 | 0.0 | 31.32 Comm | 0.069324 | 0.069324 | 0.069324 | 0.0 | 4.59 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.05 Other | | 0.1413 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 408 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319895 -2222.2986 -2222.2986 -1747.6043 273.42874 -136.10379 -5380.1379 -2222.2986 0 319900 -2222.3695 -2222.3695 -586.4808 443.93052 466.00963 -2669.3825 -2222.3695 0 320000 -2222.4064 -2222.4064 15.620711 4.0803854 32.118409 10.663338 -2222.4064 0 320100 -2222.4077 -2222.4077 1.4187023 3.3632639 -7.1371411 8.0299841 -2222.4077 0 320200 -2222.4077 -2222.4077 -4.7777288 -5.9148769 -5.0685855 -3.3497238 -2222.4077 0 320300 -2222.4077 -2222.4077 -0.16402557 0.097374263 -0.07756608 -0.51188491 -2222.4077 0 320400 -2222.4077 -2222.4077 0.18014651 0.27478544 -0.096066968 0.36172107 -2222.4077 0 320500 -2222.4077 -2222.4077 -0.3778347 -0.6058374 0.51082862 -1.0384953 -2222.4077 0 320538 -2222.4077 -2222.4077 0.16144048 0.1853774 0.28447111 0.014472942 -2222.4077 0 Loop time of 1.19069 on 1 procs for 643 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 = -2222.2985803 -2222.40768959 -2222.40768959 Force two-norm initial, final = 18.14 0.00131033 Force max component initial, final = 17.7896 0.00094022 Final line search alpha, max atom move = 1 0.00094022 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76441 | 0.76441 | 0.76441 | 0.0 | 64.20 Neigh | 0.27455 | 0.27455 | 0.27455 | 0.0 | 23.06 Comm | 0.059287 | 0.059287 | 0.059287 | 0.0 | 4.98 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.06 Other | | 0.0916 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 297 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320538 -2223.6251 -2223.6251 -1977.3582 229.98317 -120.81762 -6041.24 -2223.6251 0 320600 -2223.7573 -2223.7573 -24.920064 45.98879 51.75714 -172.50612 -2223.7573 0 320700 -2223.7635 -2223.7635 -22.844965 -33.715241 -12.807536 -22.012116 -2223.7635 0 320800 -2223.7637 -2223.7637 -0.5154012 13.71854 -15.674977 0.41023316 -2223.7637 0 320900 -2223.7637 -2223.7637 -1.2884327 1.0573493 -0.21139298 -4.7112545 -2223.7637 0 321000 -2223.7637 -2223.7637 -0.018401751 0.3200638 -0.18789149 -0.18737757 -2223.7637 0 321100 -2223.7637 -2223.7637 -0.39650064 0.89498237 -1.5101097 -0.57437464 -2223.7637 0 321200 -2223.7637 -2223.7637 0.0055370282 -0.059455165 -0.54847337 0.62453962 -2223.7637 0 321300 -2223.7637 -2223.7637 0.038693938 0.034994996 -0.13298783 0.21407465 -2223.7637 0 321400 -2223.7637 -2223.7637 0.0040943096 0.015998294 0.033323563 -0.037038928 -2223.7637 0 321500 -2223.7637 -2223.7637 0.039362252 0.0018694152 0.038105514 0.078111828 -2223.7637 0 321600 -2223.7637 -2223.7637 0.35024567 0.10784604 0.57574269 0.36714828 -2223.7637 0 321700 -2223.7637 -2223.7637 -0.0067296764 0.0059324991 -0.015594659 -0.01052687 -2223.7637 0 321748 -2223.7637 -2223.7637 -0.00034695011 -0.00088340545 0.00041266873 -0.0005701136 -2223.7637 0 Loop time of 2.67896 on 1 procs for 1210 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.6250987 -2223.76372274 -2223.76372274 Force two-norm initial, final = 20.3465 3.87664e-06 Force max component initial, final = 19.9661 2.91785e-06 Final line search alpha, max atom move = 1 2.91785e-06 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7849 | 1.7849 | 1.7849 | 0.0 | 66.63 Neigh | 0.53391 | 0.53391 | 0.53391 | 0.0 | 19.93 Comm | 0.10544 | 0.10544 | 0.10544 | 0.0 | 3.94 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.05 Other | | 0.2531 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 426 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321748 -2225.1046 -2225.1046 -2109.1144 145.05848 -74.981058 -6397.4206 -2225.1046 0 321800 -2225.2575 -2225.2575 133.16939 451.13819 -256.90784 205.27783 -2225.2575 0 321900 -2225.2657 -2225.2657 -70.789894 28.023717 -60.324231 -180.06917 -2225.2657 0 322000 -2225.2661 -2225.2661 43.061416 31.073732 26.460708 71.649808 -2225.2661 0 322100 -2225.2661 -2225.2661 0.26353277 -11.539466 10.926785 1.4032793 -2225.2661 0 322200 -2225.2661 -2225.2661 -5.5298728 -8.6245097 2.4577622 -10.422871 -2225.2661 0 322300 -2225.2661 -2225.2661 -0.34727869 0.22961891 -1.646921 0.37546604 -2225.2661 0 322400 -2225.2661 -2225.2661 0.097719225 0.21017979 -0.3603479 0.44332578 -2225.2661 0 322497 -2225.2661 -2225.2661 0.018374541 -0.033251577 0.021704636 0.066670563 -2225.2661 0 Loop time of 2.25893 on 1 procs for 749 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 = -2225.10460876 -2225.26608957 -2225.26608957 Force two-norm initial, final = 21.5423 0.000272768 Force max component initial, final = 21.1322 0.000220239 Final line search alpha, max atom move = 1 0.000220239 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3356 | 1.3356 | 1.3356 | 0.0 | 59.13 Neigh | 0.66815 | 0.66815 | 0.66815 | 0.0 | 29.58 Comm | 0.10123 | 0.10123 | 0.10123 | 0.0 | 4.48 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.04 Other | | 0.1529 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 500 Dangerous builds = 356 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322497 -2226.677 -2226.677 -2197.2462 2.8493847 -45.271905 -6549.316 -2226.677 0 322500 -2226.6882 -2226.6882 670.53175 -1154.1964 -923.88221 4089.6739 -2226.6882 0 322600 -2226.8492 -2226.8492 25.566312 39.363724 41.750016 -4.414803 -2226.8492 0 322700 -2226.8497 -2226.8497 -11.139215 -18.299859 -3.1385958 -11.97919 -2226.8497 0 322800 -2226.8497 -2226.8497 -20.147393 -41.465795 -8.5009833 -10.475401 -2226.8497 0 322900 -2226.8497 -2226.8497 0.25054954 -2.4525719 1.6829796 1.5212409 -2226.8497 0 323000 -2226.8497 -2226.8497 0.76399541 -0.19914571 3.1983055 -0.70717356 -2226.8497 0 323100 -2226.8498 -2226.8498 -0.062533832 -0.071425901 -0.077598152 -0.038577444 -2226.8498 0 323200 -2226.8498 -2226.8498 0.017909094 0.1163509 0.061192755 -0.12381638 -2226.8498 0 323300 -2226.8498 -2226.8498 -0.036741535 -0.034861156 -0.042337093 -0.033026357 -2226.8498 0 323400 -2226.8498 -2226.8498 0.004469239 0.0011304817 -0.0010109658 0.013288201 -2226.8498 0 323449 -2226.8498 -2226.8498 0.0016249048 0.0020356693 0.0013971468 0.0014418982 -2226.8498 0 Loop time of 2.30767 on 1 procs for 952 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 = -2226.67703137 -2226.84975141 -2226.84975141 Force two-norm initial, final = 22.0478 9.49812e-06 Force max component initial, final = 21.6222 6.71617e-06 Final line search alpha, max atom move = 1 6.71617e-06 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4516 | 1.4516 | 1.4516 | 0.0 | 62.90 Neigh | 0.59346 | 0.59346 | 0.59346 | 0.0 | 25.72 Comm | 0.098175 | 0.098175 | 0.098175 | 0.0 | 4.25 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.04 Other | | 0.1632 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 445 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323449 -2228.2386 -2228.2386 -2148.3959 -234.9592 77.71364 -6287.9422 -2228.2386 0 323500 -2228.393 -2228.393 -35.879676 -26.4299 -63.010234 -18.198895 -2228.393 0 323600 -2228.3989 -2228.3989 122.48202 294.93083 34.549878 37.965341 -2228.3989 0 323700 -2228.3992 -2228.3992 1.0670313 4.330988 9.3873955 -10.51729 -2228.3992 0 323800 -2228.3992 -2228.3992 1.7678346 1.9785734 1.9735629 1.3513673 -2228.3992 0 323900 -2228.3993 -2228.3993 -1.0861621 -0.81156231 -2.0940146 -0.3529095 -2228.3993 0 324000 -2228.3993 -2228.3993 0.058451265 0.80834148 -0.03867748 -0.59431021 -2228.3993 0 324100 -2228.3993 -2228.3993 -0.048423232 -0.062642054 -0.058198617 -0.024429024 -2228.3993 0 324200 -2228.3993 -2228.3993 -0.040656623 -0.067389415 -0.05936422 0.0047837679 -2228.3993 0 324300 -2228.3993 -2228.3993 -0.024609734 -0.049300888 -0.074099294 0.049570979 -2228.3993 0 324400 -2228.3993 -2228.3993 -0.0010577789 0.00053647058 0.004320529 -0.0080303362 -2228.3993 0 324500 -2228.3993 -2228.3993 -2.1809877e-06 6.247835e-06 -1.5089345e-05 2.2985465e-06 -2228.3993 0 324600 -2228.3993 -2228.3993 6.6777314e-08 1.9580275e-07 -2.1032868e-08 2.5562058e-08 -2228.3993 0 324696 -2228.3993 -2228.3993 1.2025412e-08 -4.5989257e-08 8.7432987e-08 -5.367493e-09 -2228.3993 0 Loop time of 3.30726 on 1 procs for 1247 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 = -2228.23859853 -2228.39926183 -2228.39926183 Force two-norm initial, final = 21.1817 3.30475e-10 Force max component initial, final = 20.748 2.8836e-10 Final line search alpha, max atom move = 1 2.8836e-10 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2602 | 2.2602 | 2.2602 | 0.0 | 68.34 Neigh | 0.52279 | 0.52279 | 0.52279 | 0.0 | 15.81 Comm | 0.16889 | 0.16889 | 0.16889 | 0.0 | 5.11 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.04 Other | | 0.3536 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 428 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324696 -2229.6219 -2229.6219 -1902.0541 -521.46766 240.1352 -5424.83 -2229.6219 0 324700 -2229.6704 -2229.6704 -1936.5772 2218.3272 435.03269 -8463.0915 -2229.6704 0 324800 -2229.7399 -2229.7399 -7.4039736 -32.122578 -10.422656 20.333313 -2229.7399 0 324900 -2229.7403 -2229.7403 28.324544 -5.2375893 -6.130179 96.341401 -2229.7403 0 325000 -2229.7404 -2229.7404 -1.8048224 -4.6743038 -3.0044697 2.2643063 -2229.7404 0 325100 -2229.7404 -2229.7404 0.3386986 0.36117763 0.36189093 0.29302722 -2229.7404 0 325200 -2229.7404 -2229.7404 -0.028062095 -0.075889758 -0.18207903 0.17378251 -2229.7404 0 325300 -2229.7404 -2229.7404 -0.03166188 -0.023291111 -0.036334722 -0.035359807 -2229.7404 0 325400 -2229.7404 -2229.7404 -0.014808999 -0.03261709 0.019996543 -0.03180645 -2229.7404 0 325500 -2229.7404 -2229.7404 0.00024444246 0.00079567355 -1.8833209e-06 -6.0462838e-05 -2229.7404 0 325573 -2229.7404 -2229.7404 -4.9908788e-05 -3.5397573e-05 -4.4324038e-05 -7.0004753e-05 -2229.7404 0 Loop time of 1.79455 on 1 procs for 877 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 = -2229.62190669 -2229.74037642 -2229.74037642 Force two-norm initial, final = 18.3551 3.51626e-07 Force max component initial, final = 17.8909 2.30893e-07 Final line search alpha, max atom move = 1 2.30893e-07 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2299 | 1.2299 | 1.2299 | 0.0 | 68.53 Neigh | 0.36832 | 0.36832 | 0.36832 | 0.0 | 20.52 Comm | 0.064978 | 0.064978 | 0.064978 | 0.0 | 3.62 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.05 Other | | 0.1302 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 358 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325573 -2230.6113 -2230.6113 -1311.63 -749.11954 528.57753 -3714.3481 -2230.6113 0 325600 -2230.6609 -2230.6609 124.17102 69.027824 195.23281 108.25241 -2230.6609 0 325700 -2230.6669 -2230.6669 11.931346 94.926102 -53.224875 -5.9071895 -2230.6669 0 325800 -2230.6671 -2230.6671 -20.745719 -5.5194733 -31.900409 -24.817274 -2230.6671 0 325900 -2230.6671 -2230.6671 3.3668095 1.8719128 -2.7248649 10.953381 -2230.6671 0 326000 -2230.6671 -2230.6671 -2.0796827 -2.1608036 -0.68219852 -3.396046 -2230.6671 0 326100 -2230.6671 -2230.6671 -1.7750958 -2.3959849 -1.836425 -1.0928774 -2230.6671 0 326200 -2230.6671 -2230.6671 -0.01888031 -0.25205966 0.049800972 0.14561776 -2230.6671 0 326300 -2230.6671 -2230.6671 -0.090474844 0.027665713 -0.33911288 0.040022633 -2230.6671 0 326400 -2230.6671 -2230.6671 -0.037982202 -0.050048262 -0.062442606 -0.0014557377 -2230.6671 0 326442 -2230.6671 -2230.6671 -0.0077712197 0.0020922499 -0.011893119 -0.01351279 -2230.6671 0 Loop time of 1.84831 on 1 procs for 869 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 = -2230.61128059 -2230.66708902 -2230.66708902 Force two-norm initial, final = 12.8679 7.31303e-05 Force max component initial, final = 12.2445 4.45487e-05 Final line search alpha, max atom move = 1 4.45487e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1403 | 1.1403 | 1.1403 | 0.0 | 61.69 Neigh | 0.50814 | 0.50814 | 0.50814 | 0.0 | 27.49 Comm | 0.066892 | 0.066892 | 0.066892 | 0.0 | 3.62 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.05 Other | | 0.1318 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 372 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326442 -2231.0198 -2231.0198 -545.43927 -1017.1002 837.81265 -1457.0303 -2231.0198 0 326500 -2231.0277 -2231.0277 -17.301181 -46.096922 33.818962 -39.625583 -2231.0277 0 326600 -2231.0283 -2231.0283 -13.694831 -122.3451 10.718763 70.541847 -2231.0283 0 326700 -2231.0284 -2231.0284 -0.055631492 0.59632403 0.73747315 -1.5006917 -2231.0284 0 326800 -2231.0284 -2231.0284 -0.5082412 0.32961496 -0.98677685 -0.86756172 -2231.0284 0 326900 -2231.0284 -2231.0284 -0.10722749 -0.084311965 -0.15982276 -0.07754773 -2231.0284 0 327000 -2231.0284 -2231.0284 0.27918423 0.19793018 0.5462327 0.093389808 -2231.0284 0 327100 -2231.0284 -2231.0284 -0.014593699 0.048782753 -0.12524851 0.032684659 -2231.0284 0 327200 -2231.0284 -2231.0284 -0.010062439 -0.010378239 -0.0031498964 -0.016659182 -2231.0284 0 327300 -2231.0284 -2231.0284 -0.0031964042 -0.0033756549 -0.0033407338 -0.002872824 -2231.0284 0 327307 -2231.0284 -2231.0284 -0.0010177096 0.0051406727 -0.019802547 0.011608745 -2231.0284 0 Loop time of 1.68181 on 1 procs for 865 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 = -2231.01980122 -2231.02839231 -2231.02839231 Force two-norm initial, final = 6.55271 7.78706e-05 Force max component initial, final = 4.80183 6.52465e-05 Final line search alpha, max atom move = 1 6.52465e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1084 | 1.1084 | 1.1084 | 0.0 | 65.91 Neigh | 0.35651 | 0.35651 | 0.35651 | 0.0 | 21.20 Comm | 0.060501 | 0.060501 | 0.060501 | 0.0 | 3.60 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.05 Other | | 0.1553 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 288 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327307 -2230.8109 -2230.8109 303.81438 -1117.2381 1065.4425 963.23875 -2230.8109 0 327400 -2230.8148 -2230.8148 0.53792622 10.434563 13.32425 -22.145035 -2230.8148 0 327500 -2230.8149 -2230.8149 10.784782 0.55495208 30.711474 1.0879197 -2230.8149 0 327600 -2230.8149 -2230.8149 0.075676503 0.15841024 -1.0574127 1.1260319 -2230.8149 0 327696 -2230.8149 -2230.8149 0.28761152 0.47064001 0.27765222 0.11454233 -2230.8149 0 Loop time of 1.09419 on 1 procs for 389 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 = -2230.81087626 -2230.81491717 -2230.81491717 Force two-norm initial, final = 6.03327 0.00189004 Force max component initial, final = 3.6816 0.00155125 Final line search alpha, max atom move = 1 0.00155125 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57701 | 0.57701 | 0.57701 | 0.0 | 52.73 Neigh | 0.36236 | 0.36236 | 0.36236 | 0.0 | 33.12 Comm | 0.072324 | 0.072324 | 0.072324 | 0.0 | 6.61 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.04 Other | | 0.08204 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 274 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327696 -2230.1287 -2230.1287 984.86549 -1183.1645 1219.356 2918.405 -2230.1287 0 327700 -2230.1327 -2230.1327 -1577.2096 -2508.1916 -2217.1073 -6.329997 -2230.1327 0 327800 -2230.1593 -2230.1593 -54.970045 -31.527199 -159.64478 26.26184 -2230.1593 0 327900 -2230.16 -2230.16 -13.126021 -23.059176 13.716695 -30.035583 -2230.16 0 328000 -2230.16 -2230.16 0.64038132 0.83691362 0.74051762 0.34371271 -2230.16 0 328100 -2230.16 -2230.16 -0.35135401 -0.3368678 -0.18108574 -0.53610849 -2230.16 0 328200 -2230.16 -2230.16 -2.0335842 0.72852479 -6.7138361 -0.11544121 -2230.16 0 328300 -2230.16 -2230.16 -0.15732619 0.25702555 -0.41595885 -0.31304526 -2230.16 0 328400 -2230.16 -2230.16 0.23484692 0.44093654 1.4416631 -1.1780589 -2230.16 0 328500 -2230.16 -2230.16 -0.038167114 -0.031983872 -0.2026759 0.12015843 -2230.16 0 328600 -2230.16 -2230.16 -7.7639838e-06 0.0022082879 -0.002297591 6.6011149e-05 -2230.16 0 328700 -2230.16 -2230.16 -0.0040613213 -0.0045622993 -0.0062880383 -0.0013336262 -2230.16 0 328800 -2230.16 -2230.16 9.0033066e-05 0.00039689656 -0.00040648085 0.00027968349 -2230.16 0 328900 -2230.16 -2230.16 2.4751244e-08 1.4512329e-07 3.8121908e-08 -1.0899147e-07 -2230.16 0 328982 -2230.16 -2230.16 -5.3422138e-08 -1.5385824e-07 2.3638736e-07 -2.4279553e-07 -2230.16 0 Loop time of 3.19206 on 1 procs for 1286 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 = -2230.12871624 -2230.15999766 -2230.15999766 Force two-norm initial, final = 11.3136 1.23132e-09 Force max component initial, final = 9.6175 8.00075e-10 Final line search alpha, max atom move = 1 8.00075e-10 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1413 | 2.1413 | 2.1413 | 0.0 | 67.08 Neigh | 0.55592 | 0.55592 | 0.55592 | 0.0 | 17.42 Comm | 0.11955 | 0.11955 | 0.11955 | 0.0 | 3.75 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.04 Other | | 0.3735 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 366 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328982 -2229.3073 -2229.3073 1290.422 268.4295 -24.918781 3627.7553 -2229.3073 0 329000 -2229.346 -2229.346 -10.214009 -61.208596 47.49108 -16.924511 -2229.346 0 329100 -2229.3527 -2229.3527 30.541148 52.061019 29.620721 9.9417042 -2229.3527 0 329200 -2229.353 -2229.353 -1.474554 32.400806 -15.909526 -20.914942 -2229.353 0 329300 -2229.353 -2229.353 -0.37972455 -0.44081504 -1.5115374 0.81317882 -2229.353 0 329400 -2229.353 -2229.353 -5.9688093 -8.7225771 -9.3852812 0.20143051 -2229.353 0 329500 -2229.353 -2229.353 -0.096810573 -0.09653684 -0.099123571 -0.094771307 -2229.353 0 329600 -2229.353 -2229.353 0.027670891 0.22264753 -0.24776032 0.10812546 -2229.353 0 329700 -2229.353 -2229.353 0.034606142 0.076691889 0.0063119893 0.020814547 -2229.353 0 329800 -2229.353 -2229.353 0.055291324 0.044741578 0.034370658 0.086761736 -2229.353 0 329900 -2229.353 -2229.353 0.0037306913 -0.0033280692 0.0034137099 0.011106433 -2229.353 0 330000 -2229.353 -2229.353 -0.00032882579 -0.00021595024 -0.004895757 0.0041252299 -2229.353 0 330003 -2229.353 -2229.353 -0.002030923 -0.0097913504 -0.0057196495 0.0094182308 -2229.353 0 Loop time of 2.119 on 1 procs for 1021 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 = -2229.30730718 -2229.35301886 -2229.35301886 Force two-norm initial, final = 12.2481 5.33576e-05 Force max component initial, final = 11.9574 3.22816e-05 Final line search alpha, max atom move = 1 3.22816e-05 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4022 | 1.4022 | 1.4022 | 0.0 | 66.17 Neigh | 0.44086 | 0.44086 | 0.44086 | 0.0 | 20.81 Comm | 0.099328 | 0.099328 | 0.099328 | 0.0 | 4.69 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.05 Other | | 0.1752 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 337 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330003 -2228.2875 -2228.2875 1608.9692 -935.1862 1085.05 4677.0439 -2228.2875 0 330100 -2228.3587 -2228.3587 -98.527148 -7.5743006 -370.73445 82.727307 -2228.3587 0 330200 -2228.3605 -2228.3605 -48.12535 -89.660817 25.354616 -80.069848 -2228.3605 0 330300 -2228.3607 -2228.3607 -8.2684037 -7.7694944 -16.082631 -0.95308624 -2228.3607 0 330400 -2228.3607 -2228.3607 0.89286218 1.1889853 1.4688686 0.020732629 -2228.3607 0 330500 -2228.3607 -2228.3607 -0.14063005 -1.1219757 0.082932818 0.61715271 -2228.3607 0 330600 -2228.3607 -2228.3607 0.28982925 0.58563174 0.21265325 0.071202766 -2228.3607 0 330700 -2228.3607 -2228.3607 0.24834046 0.092857142 0.16183492 0.49032933 -2228.3607 0 330800 -2228.3607 -2228.3607 -0.022292886 -0.005158038 -0.060596739 -0.0011238814 -2228.3607 0 330819 -2228.3607 -2228.3607 0.17561014 0.26435911 0.0024957052 0.25997561 -2228.3607 0 Loop time of 1.56957 on 1 procs for 816 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 = -2228.28751064 -2228.36067895 -2228.36067895 Force two-norm initial, final = 16.4377 0.00123163 Force max component initial, final = 15.4198 0.000871987 Final line search alpha, max atom move = 1 0.000871987 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96716 | 0.96716 | 0.96716 | 0.0 | 61.62 Neigh | 0.40991 | 0.40991 | 0.40991 | 0.0 | 26.12 Comm | 0.063745 | 0.063745 | 0.063745 | 0.0 | 4.06 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.06 Other | | 0.1277 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 389 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330819 -2227.2602 -2227.2602 1674.7165 -858.2097 990.87972 4891.4795 -2227.2602 0 330900 -2227.3371 -2227.3371 68.517958 90.845835 57.899398 56.808641 -2227.3371 0 331000 -2227.3385 -2227.3385 88.887916 30.93504 156.38412 79.344593 -2227.3385 0 331100 -2227.3386 -2227.3386 -0.59009321 -1.6983382 0.064171431 -0.13611286 -2227.3386 0 331200 -2227.3386 -2227.3386 2.6673752 7.3127212 9.2030747 -8.5136703 -2227.3386 0 331300 -2227.3386 -2227.3386 -1.4367602 -0.65736012 -1.9223268 -1.7305938 -2227.3386 0 331400 -2227.3386 -2227.3386 -0.11062764 -1.1138295 -0.013273246 0.79521983 -2227.3386 0 331500 -2227.3386 -2227.3386 -0.10938697 -0.19352486 -0.16367028 0.029034239 -2227.3386 0 331600 -2227.3386 -2227.3386 -0.0013053485 -0.0065204491 0.013736783 -0.011132379 -2227.3386 0 331700 -2227.3386 -2227.3386 -0.014857264 -0.014993268 -0.024119089 -0.0054594346 -2227.3386 0 331734 -2227.3386 -2227.3386 0.027004841 0.0060638166 0.031793322 0.043157385 -2227.3386 0 Loop time of 1.82769 on 1 procs for 915 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 = -2227.26023378 -2227.33859265 -2227.33859265 Force two-norm initial, final = 17.0235 0.000179009 Force max component initial, final = 16.1319 0.000142323 Final line search alpha, max atom move = 1 0.000142323 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1945 | 1.1945 | 1.1945 | 0.0 | 65.35 Neigh | 0.41202 | 0.41202 | 0.41202 | 0.0 | 22.54 Comm | 0.085153 | 0.085153 | 0.085153 | 0.0 | 4.66 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.05 Other | | 0.1349 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 392 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331734 -2226.3233 -2226.3233 1553.4348 -760.51352 858.90294 4561.915 -2226.3233 0 331800 -2226.3883 -2226.3883 -12.942022 -11.443142 47.647778 -75.030701 -2226.3883 0 331900 -2226.3909 -2226.3909 32.060232 24.409143 -15.969126 87.740679 -2226.3909 0 332000 -2226.3912 -2226.3912 1.5975067 4.7019373 0.41468954 -0.3241068 -2226.3912 0 332100 -2226.3912 -2226.3912 0.34919031 0.4879443 0.26267467 0.29695196 -2226.3912 0 332200 -2226.3912 -2226.3912 -0.016211849 0.29657028 0.40271913 -0.74792496 -2226.3912 0 332300 -2226.3912 -2226.3912 0.15126349 0.18372564 0.1395833 0.13048152 -2226.3912 0 332400 -2226.3912 -2226.3912 0.43805696 0.71744999 0.34042491 0.25629596 -2226.3912 0 332500 -2226.3912 -2226.3912 0.068432534 0.15201682 0.028641623 0.024639162 -2226.3912 0 332600 -2226.3912 -2226.3912 -0.0078750611 -0.0091920745 -0.0054561569 -0.0089769518 -2226.3912 0 332700 -2226.3912 -2226.3912 -0.00041984102 0.0005806945 -0.00080761668 -0.0010326009 -2226.3912 0 332800 -2226.3912 -2226.3912 -1.9150775e-05 -1.5473388e-05 -1.7549751e-05 -2.4429186e-05 -2226.3912 0 332900 -2226.3912 -2226.3912 1.2066452e-07 -2.8904546e-07 -9.8086307e-07 1.6319021e-06 -2226.3912 0 332938 -2226.3912 -2226.3912 -8.1606901e-08 3.3536292e-07 -1.7006066e-07 -4.1012297e-07 -2226.3912 0 Loop time of 2.48929 on 1 procs for 1204 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 = -2226.32330113 -2226.39120876 -2226.39120876 Force two-norm initial, final = 15.8175 1.85592e-09 Force max component initial, final = 15.0501 1.35297e-09 Final line search alpha, max atom move = 1 1.35297e-09 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7304 | 1.7304 | 1.7304 | 0.0 | 69.51 Neigh | 0.44451 | 0.44451 | 0.44451 | 0.0 | 17.86 Comm | 0.095867 | 0.095867 | 0.095867 | 0.0 | 3.85 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.05 Other | | 0.2169 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 356 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332938 -2225.525 -2225.525 1344.5221 -617.3259 703.59083 3947.3013 -2225.525 0 333000 -2225.5742 -2225.5742 -39.882816 -50.127454 -26.105617 -43.415378 -2225.5742 0 333100 -2225.5757 -2225.5757 -0.7311727 4.6628413 -6.8474651 -0.0088942778 -2225.5757 0 333200 -2225.5758 -2225.5758 -1.3519776 -4.0557595 -3.88533 3.8851568 -2225.5758 0 333300 -2225.5758 -2225.5758 1.1960317 -0.027226503 -0.53310541 4.148427 -2225.5758 0 333400 -2225.5758 -2225.5758 -0.2299878 0.72667411 -1.0670337 -0.34960378 -2225.5758 0 333500 -2225.5758 -2225.5758 0.12650203 0.086644982 0.11365106 0.17921004 -2225.5758 0 333600 -2225.5758 -2225.5758 0.0021003931 0.00014724644 0.0052997713 0.00085416173 -2225.5758 0 333700 -2225.5758 -2225.5758 -1.7023528e-05 -6.1928138e-05 6.1056803e-05 -5.0199249e-05 -2225.5758 0 333800 -2225.5758 -2225.5758 -4.441461e-09 -9.7341248e-08 3.1360774e-07 -2.2959088e-07 -2225.5758 0 333867 -2225.5758 -2225.5758 -4.3372856e-09 -4.4674098e-09 -8.4752095e-09 -6.9237473e-11 -2225.5758 0 Loop time of 1.63651 on 1 procs for 929 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 = -2225.52504297 -2225.57581604 -2225.57581604 Force two-norm initial, final = 13.6426 9.24966e-11 Force max component initial, final = 13.0266 2.79762e-11 Final line search alpha, max atom move = 1 2.79762e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1135 | 1.1135 | 1.1135 | 0.0 | 68.04 Neigh | 0.31801 | 0.31801 | 0.31801 | 0.0 | 19.43 Comm | 0.065948 | 0.065948 | 0.065948 | 0.0 | 4.03 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.07 Other | | 0.1377 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 312 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333867 -2224.8911 -2224.8911 1068.8442 -473.33898 539.32346 3140.548 -2224.8911 0 333900 -2224.9212 -2224.9212 353.52099 290.26791 290.10053 480.19453 -2224.9212 0 334000 -2224.9238 -2224.9238 7.7716481 12.73925 -1.7163076 12.292002 -2224.9238 0 334100 -2224.9239 -2224.9239 0.0075619311 2.5216113 -0.039116848 -2.4598087 -2224.9239 0 334200 -2224.9239 -2224.9239 0.076370309 -0.21245621 0.29093287 0.15063427 -2224.9239 0 334300 -2224.9239 -2224.9239 0.41044259 0.47224874 0.60916131 0.14991771 -2224.9239 0 334400 -2224.9239 -2224.9239 0.32941998 0.68466207 0.039345625 0.26425223 -2224.9239 0 334500 -2224.9239 -2224.9239 0.023401896 -0.01494331 0.064714428 0.02043457 -2224.9239 0 334593 -2224.9239 -2224.9239 -0.00047538896 -0.0073134278 -0.0062053208 0.012092582 -2224.9239 0 Loop time of 1.8201 on 1 procs for 726 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 = -2224.89111413 -2224.92389502 -2224.92389502 Force two-norm initial, final = 10.8367 6.06788e-05 Force max component initial, final = 10.3672 3.99178e-05 Final line search alpha, max atom move = 1 3.99178e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0682 | 1.0682 | 1.0682 | 0.0 | 58.69 Neigh | 0.50505 | 0.50505 | 0.50505 | 0.0 | 27.75 Comm | 0.089027 | 0.089027 | 0.089027 | 0.0 | 4.89 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.04 Other | | 0.1568 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 348 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334593 -2224.4325 -2224.4325 746.40265 -367.23926 368.56725 2237.88 -2224.4325 0 334600 -2224.4441 -2224.4441 69.710957 -148.67109 82.605173 275.19879 -2224.4441 0 334700 -2224.4495 -2224.4495 -12.836589 -91.841736 50.933692 2.3982771 -2224.4495 0 334800 -2224.4497 -2224.4497 -8.4162076 -8.4121082 5.6128721 -22.449387 -2224.4497 0 334900 -2224.4497 -2224.4497 0.28144716 -0.59964115 1.843364 -0.39938135 -2224.4497 0 335000 -2224.4497 -2224.4497 0.97591616 3.9278573 -2.5819267 1.5818179 -2224.4497 0 335100 -2224.4497 -2224.4497 -0.00012736425 -0.033163212 0.040976511 -0.0081953917 -2224.4497 0 335200 -2224.4497 -2224.4497 0.025487423 -0.043574342 -0.0022224142 0.12225903 -2224.4497 0 335300 -2224.4497 -2224.4497 0.0042202617 0.011210168 -0.10592492 0.10737554 -2224.4497 0 335355 -2224.4497 -2224.4497 0.0061200625 0.0089959285 0.0014471937 0.0079170654 -2224.4497 0 Loop time of 1.38811 on 1 procs for 762 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 = -2224.43247948 -2224.4496706 -2224.4496706 Force two-norm initial, final = 7.73347 5.14815e-05 Force max component initial, final = 7.38913 2.97091e-05 Final line search alpha, max atom move = 1 2.97091e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94656 | 0.94656 | 0.94656 | 0.0 | 68.19 Neigh | 0.24775 | 0.24775 | 0.24775 | 0.0 | 17.85 Comm | 0.052331 | 0.052331 | 0.052331 | 0.0 | 3.77 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.06 Other | | 0.1405 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 256 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335355 -2224.1536 -2224.1536 470.6045 -200.51854 234.46163 1377.8704 -2224.1536 0 335400 -2224.1597 -2224.1597 -24.704853 132.05731 -181.79067 -24.3812 -2224.1597 0 335500 -2224.1601 -2224.1601 6.2082422 24.169351 -7.8521355 2.3075112 -2224.1601 0 335600 -2224.1602 -2224.1602 0.56545582 1.2280793 -0.020169888 0.48845803 -2224.1602 0 335700 -2224.1602 -2224.1602 0.077108623 -0.25377467 0.40441499 0.080685547 -2224.1602 0 335800 -2224.1602 -2224.1602 -0.16030424 -0.37705557 0.049374185 -0.15323132 -2224.1602 0 335900 -2224.1602 -2224.1602 -0.10926618 -0.11029924 -0.089617232 -0.12788207 -2224.1602 0 335974 -2224.1602 -2224.1602 -0.12612305 -0.10542617 -0.17155624 -0.10138674 -2224.1602 0 Loop time of 1.16074 on 1 procs for 619 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 = -2224.15364986 -2224.16017563 -2224.16017563 Force two-norm initial, final = 4.75203 0.000813175 Force max component initial, final = 4.55029 0.000566603 Final line search alpha, max atom move = 1 0.000566603 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74248 | 0.74248 | 0.74248 | 0.0 | 63.97 Neigh | 0.25772 | 0.25772 | 0.25772 | 0.0 | 22.20 Comm | 0.04493 | 0.04493 | 0.04493 | 0.0 | 3.87 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.06 Other | | 0.1148 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 254 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335974 -2224.0555 -2224.0555 163.36358 -92.010926 80.209223 501.89244 -2224.0555 0 336000 -2224.0563 -2224.0563 -7.8748992 18.927261 -8.7244584 -33.8275 -2224.0563 0 336100 -2224.0564 -2224.0564 -0.71751161 0.79754538 11.533349 -14.483429 -2224.0564 0 336200 -2224.0564 -2224.0564 -0.15310284 0.23788286 -0.081711455 -0.61547992 -2224.0564 0 336300 -2224.0564 -2224.0564 -0.17863787 -1.2612412 -0.24190264 0.96723025 -2224.0564 0 336400 -2224.0564 -2224.0564 -0.10529906 -0.23034653 0.050061518 -0.13561218 -2224.0564 0 336443 -2224.0564 -2224.0564 -0.12683263 -0.24376589 -0.078867546 -0.057864448 -2224.0564 0 Loop time of 0.946583 on 1 procs for 469 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 = -2224.05550935 -2224.05637249 -2224.05637249 Force two-norm initial, final = 1.73736 0.000899353 Force max component initial, final = 1.65763 0.000805136 Final line search alpha, max atom move = 1 0.000805136 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62464 | 0.62464 | 0.62464 | 0.0 | 65.99 Neigh | 0.19089 | 0.19089 | 0.19089 | 0.0 | 20.17 Comm | 0.03172 | 0.03172 | 0.03172 | 0.0 | 3.35 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.05 Other | | 0.09879 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 175 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336443 -2224.1372 -2224.1372 -137.45312 52.355218 -66.012707 -398.70186 -2224.1372 0 336500 -2224.1377 -2224.1377 -14.360207 10.730108 -41.94703 -11.863699 -2224.1377 0 336600 -2224.1377 -2224.1377 -0.28763013 -0.1701302 -0.10781103 -0.58494915 -2224.1377 0 336700 -2224.1377 -2224.1377 -0.041448966 0.1968249 0.17917228 -0.50034408 -2224.1377 0 336769 -2224.1377 -2224.1377 0.10144122 -0.068939225 0.19066462 0.18259827 -2224.1377 0 Loop time of 0.83892 on 1 procs for 326 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 = -2224.1372091 -2224.13771265 -2224.13771265 Force two-norm initial, final = 1.36786 0.00109167 Force max component initial, final = 1.31687 0.000629725 Final line search alpha, max atom move = 1 0.000629725 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.505 | 0.505 | 0.505 | 0.0 | 60.20 Neigh | 0.23718 | 0.23718 | 0.23718 | 0.0 | 28.27 Comm | 0.027676 | 0.027676 | 0.027676 | 0.0 | 3.30 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.04 Other | | 0.06862 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 162 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336769 -2224.3995 -2224.3995 -380.68812 215.31991 -190.5788 -1166.8055 -2224.3995 0 336800 -2224.4041 -2224.4041 52.757099 79.995216 28.075893 50.200189 -2224.4041 0 336900 -2224.4047 -2224.4047 -18.064447 -9.8027048 -28.839955 -15.55068 -2224.4047 0 337000 -2224.4047 -2224.4047 0.85392379 0.94374972 0.77310881 0.84491286 -2224.4047 0 337100 -2224.4047 -2224.4047 -0.33797219 -0.64922159 0.98024534 -1.3449403 -2224.4047 0 337200 -2224.4047 -2224.4047 0.72337377 1.2534395 0.92586428 -0.0091824845 -2224.4047 0 337300 -2224.4047 -2224.4047 0.0080310984 0.073568933 0.0013177605 -0.050793398 -2224.4047 0 337400 -2224.4047 -2224.4047 -6.6962249e-05 -0.00029345084 3.4018856e-05 5.854524e-05 -2224.4047 0 337500 -2224.4047 -2224.4047 2.7487919e-05 4.5893215e-05 8.6168771e-06 2.7953664e-05 -2224.4047 0 337580 -2224.4047 -2224.4047 -6.3634155e-09 -1.0318236e-08 -1.8270932e-08 9.498921e-09 -2224.4047 0 Loop time of 1.55538 on 1 procs for 811 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 = -2224.39951454 -2224.40469826 -2224.40469826 Force two-norm initial, final = 4.04764 1.19927e-10 Force max component initial, final = 3.8537 6.03397e-11 Final line search alpha, max atom move = 1 6.03397e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.153 | 1.153 | 1.153 | 0.0 | 74.13 Neigh | 0.20867 | 0.20867 | 0.20867 | 0.0 | 13.42 Comm | 0.054808 | 0.054808 | 0.054808 | 0.0 | 3.52 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.06 Other | | 0.1378 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 226 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337580 -2224.8412 -2224.8412 -644.87809 334.31958 -305.96523 -1962.9886 -2224.8412 0 337600 -2224.8539 -2224.8539 27.186615 32.619061 73.599381 -24.658596 -2224.8539 0 337700 -2224.8558 -2224.8558 80.333125 138.11971 -13.384316 116.26399 -2224.8558 0 337800 -2224.8559 -2224.8559 5.6980484 28.173227 2.0527762 -13.131858 -2224.8559 0 337900 -2224.8559 -2224.8559 -0.57745403 -0.39157995 -0.56135108 -0.77943106 -2224.8559 0 338000 -2224.8559 -2224.8559 0.10595752 0.40050291 -0.41546551 0.33283516 -2224.8559 0 338100 -2224.8559 -2224.8559 0.067258511 0.11752822 -0.073929649 0.15817696 -2224.8559 0 338200 -2224.8559 -2224.8559 -0.076950809 0.056247493 -0.17970167 -0.10739825 -2224.8559 0 338300 -2224.8559 -2224.8559 0.022902026 -0.32366441 0.41295498 -0.020584486 -2224.8559 0 338400 -2224.8559 -2224.8559 -0.00033289808 0.0011489685 -0.011852287 0.0097046246 -2224.8559 0 338500 -2224.8559 -2224.8559 0.0016879898 -0.00073150287 0.0010498099 0.0047456623 -2224.8559 0 338600 -2224.8559 -2224.8559 -0.02442491 -0.039413326 -0.016510532 -0.017350871 -2224.8559 0 338677 -2224.8559 -2224.8559 5.4370876e-05 0.0005509876 0.0011539888 -0.0015418638 -2224.8559 0 Loop time of 2.37041 on 1 procs for 1097 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 = -2224.84123328 -2224.85589741 -2224.85589741 Force two-norm initial, final = 6.7839 1.11912e-05 Force max component initial, final = 6.4827 5.09199e-06 Final line search alpha, max atom move = 1 5.09199e-06 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6484 | 1.6484 | 1.6484 | 0.0 | 69.54 Neigh | 0.37983 | 0.37983 | 0.37983 | 0.0 | 16.02 Comm | 0.11508 | 0.11508 | 0.11508 | 0.0 | 4.85 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.01 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.06 Other | | 0.2254 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 324 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338677 -2225.4579 -2225.4579 -917.90085 439.26106 -427.74543 -2765.2182 -2225.4579 0 338700 -2225.4828 -2225.4828 -161.29786 -740.36378 137.68817 118.78203 -2225.4828 0 338800 -2225.4861 -2225.4861 5.1876994 -0.65679494 12.627259 3.5926339 -2225.4861 0 338900 -2225.4862 -2225.4862 3.3273517 5.4459024 -11.28144 15.817592 -2225.4862 0 339000 -2225.4862 -2225.4862 -1.031834 -3.0398293 2.0881991 -2.1438719 -2225.4862 0 339100 -2225.4862 -2225.4862 -0.72277466 -0.02163207 -0.56516777 -1.5815241 -2225.4862 0 339200 -2225.4862 -2225.4862 -0.16681908 -0.019107118 -0.12857668 -0.35277344 -2225.4862 0 339300 -2225.4862 -2225.4862 -0.12278277 -0.20003256 -0.22994655 0.061630789 -2225.4862 0 339354 -2225.4862 -2225.4862 -0.11257284 -0.1286113 -0.17133043 -0.037776797 -2225.4862 0 Loop time of 1.82464 on 1 procs for 677 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 = -2225.45791002 -2225.48624896 -2225.48624896 Force two-norm initial, final = 9.52893 0.000929043 Force max component initial, final = 9.13057 0.00056561 Final line search alpha, max atom move = 1 0.00056561 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1632 | 1.1632 | 1.1632 | 0.0 | 63.75 Neigh | 0.36265 | 0.36265 | 0.36265 | 0.0 | 19.88 Comm | 0.084142 | 0.084142 | 0.084142 | 0.0 | 4.61 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.05 Other | | 0.2136 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 314 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339354 -2226.2375 -2226.2375 -1177.7614 526.64839 -601.97783 -3457.9547 -2226.2375 0 339400 -2226.2792 -2226.2792 -36.495116 47.352324 -90.272154 -66.56552 -2226.2792 0 339500 -2226.2822 -2226.2822 26.733854 97.264503 -30.230046 13.167105 -2226.2822 0 339600 -2226.2822 -2226.2822 -8.9659763 -16.737756 -6.6790017 -3.4811716 -2226.2822 0 339700 -2226.2822 -2226.2822 -2.2763916 -2.4313422 -5.4660042 1.0681715 -2226.2822 0 339800 -2226.2822 -2226.2822 1.5637005 0.074287238 3.7381282 0.87868609 -2226.2822 0 339900 -2226.2822 -2226.2822 -0.21817596 -0.60365658 0.36630612 -0.41717741 -2226.2822 0 340000 -2226.2822 -2226.2822 -0.055728002 -0.14369246 -0.025419543 0.0019279975 -2226.2822 0 340100 -2226.2822 -2226.2822 0.0093964401 -0.043833698 0.12401093 -0.05198791 -2226.2822 0 340128 -2226.2822 -2226.2822 -0.0024890269 0.0034449157 -0.017231435 0.0063194384 -2226.2822 0 Loop time of 1.96954 on 1 procs for 774 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 = -2226.23753067 -2226.28224571 -2226.28224571 Force two-norm initial, final = 11.936 6.19503e-05 Force max component initial, final = 11.4154 5.68708e-05 Final line search alpha, max atom move = 1 5.68708e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2662 | 1.2662 | 1.2662 | 0.0 | 64.29 Neigh | 0.45901 | 0.45901 | 0.45901 | 0.0 | 23.31 Comm | 0.076984 | 0.076984 | 0.076984 | 0.0 | 3.91 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.05 Other | | 0.1662 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 338 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340128 -2227.1558 -2227.1558 -1351.2695 645.12938 -726.55605 -3972.3819 -2227.1558 0 340200 -2227.2146 -2227.2146 -19.488976 -182.78641 290.65645 -166.33697 -2227.2146 0 340300 -2227.2161 -2227.2161 15.076126 37.185951 -12.416446 20.458872 -2227.2161 0 340400 -2227.2162 -2227.2162 -6.1620701 -9.71244 -1.2321592 -7.5416112 -2227.2162 0 340500 -2227.2162 -2227.2162 -0.5453804 -0.94516457 -0.29816548 -0.39281116 -2227.2162 0 340600 -2227.2162 -2227.2162 0.69962146 -0.19343772 0.75007618 1.5422259 -2227.2162 0 340700 -2227.2162 -2227.2162 0.076288646 -0.51283001 0.66231131 0.079384642 -2227.2162 0 340800 -2227.2162 -2227.2162 0.069003175 0.09470192 0.049258733 0.063048871 -2227.2162 0 340859 -2227.2162 -2227.2162 0.037902731 0.02933844 0.069558428 0.014811325 -2227.2162 0 Loop time of 1.68794 on 1 procs for 731 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 = -2227.15584793 -2227.21617038 -2227.21617038 Force two-norm initial, final = 13.7515 0.000260448 Force max component initial, final = 13.11 0.000229502 Final line search alpha, max atom move = 1 0.000229502 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0425 | 1.0425 | 1.0425 | 0.0 | 61.76 Neigh | 0.4232 | 0.4232 | 0.4232 | 0.0 | 25.07 Comm | 0.07547 | 0.07547 | 0.07547 | 0.0 | 4.47 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.04 Other | | 0.1458 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 366 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340859 -2228.1645 -2228.1645 -1483.263 723.78135 -846.06949 -4327.5008 -2228.1645 0 340900 -2228.2306 -2228.2306 -2.9744595 -63.287223 -15.840392 70.204236 -2228.2306 0 341000 -2228.2356 -2228.2356 -11.707662 -8.9025629 0.3879591 -26.608383 -2228.2356 0 341100 -2228.2357 -2228.2357 -2.2241924 -2.8129964 -1.9703956 -1.8891852 -2228.2357 0 341200 -2228.2357 -2228.2357 0.36288478 0.94009919 -0.35205082 0.50060597 -2228.2357 0 341300 -2228.2357 -2228.2357 0.094547588 -0.0062603312 0.35166877 -0.061765671 -2228.2357 0 341400 -2228.2357 -2228.2357 0.074484781 0.093107781 0.08714776 0.043198803 -2228.2357 0 341468 -2228.2357 -2228.2357 -0.16527899 -0.19623153 0.071720815 -0.37132626 -2228.2357 0 Loop time of 1.12763 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.16449452 -2228.23567945 -2228.23567945 Force two-norm initial, final = 15.0153 0.00142897 Force max component initial, final = 14.2775 0.00122516 Final line search alpha, max atom move = 1 0.00122516 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68074 | 0.68074 | 0.68074 | 0.0 | 60.37 Neigh | 0.3117 | 0.3117 | 0.3117 | 0.0 | 27.64 Comm | 0.049286 | 0.049286 | 0.049286 | 0.0 | 4.37 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.06 Other | | 0.08515 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 340 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341468 -2229.175 -2229.175 -1435.9115 824.4135 -954.93556 -4177.2123 -2229.175 0 341500 -2229.2377 -2229.2377 127.95077 207.15541 -85.090159 261.78705 -2229.2377 0 341600 -2229.2435 -2229.2435 -17.231596 -60.78356 11.713547 -2.6247752 -2229.2435 0 341700 -2229.2435 -2229.2435 0.69569691 0.73001936 0.68452738 0.67254399 -2229.2435 0 341800 -2229.2436 -2229.2436 11.976485 -0.8657433 6.1184266 30.676772 -2229.2436 0 341900 -2229.2436 -2229.2436 -1.5617212 -2.510929 -1.28878 -0.88545458 -2229.2436 0 342000 -2229.2436 -2229.2436 -0.15227775 0.92932613 -0.17670707 -1.2094523 -2229.2436 0 342100 -2229.2436 -2229.2436 0.087263752 -0.083663978 0.17963697 0.16581827 -2229.2436 0 342200 -2229.2436 -2229.2436 -0.0059208503 -0.0076608825 -0.0093021617 -0.0007995066 -2229.2436 0 342300 -2229.2436 -2229.2436 -0.0016250193 0.0046058297 -0.004424468 -0.0050564196 -2229.2436 0 342321 -2229.2436 -2229.2436 0.0026812094 0.0076792183 0.0036382083 -0.0032737984 -2229.2436 0 Loop time of 1.55061 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.17496232 -2229.24355902 -2229.24355902 Force two-norm initial, final = 14.6632 3.02374e-05 Force max component initial, final = 13.777 2.53148e-05 Final line search alpha, max atom move = 1 2.53148e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9114 | 0.9114 | 0.9114 | 0.0 | 58.78 Neigh | 0.45996 | 0.45996 | 0.45996 | 0.0 | 29.66 Comm | 0.067923 | 0.067923 | 0.067923 | 0.0 | 4.38 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.05 Other | | 0.1103 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 486 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342321 -2230.0414 -2230.0414 -1216.8665 865.39356 -970.52793 -3545.4652 -2230.0414 0 342400 -2230.0894 -2230.0894 37.789343 -8.7111537 95.570336 26.508848 -2230.0894 0 342500 -2230.0905 -2230.0905 -3.0757426 -4.4144454 -7.2906488 2.4778664 -2230.0905 0 342600 -2230.0905 -2230.0905 -9.9372084 2.6585013 -25.408529 -7.0615974 -2230.0905 0 342700 -2230.0905 -2230.0905 1.3777489 9.4318557 -13.737811 8.4392022 -2230.0905 0 342800 -2230.0905 -2230.0905 0.21236737 -0.15537773 0.55291802 0.23956184 -2230.0905 0 342900 -2230.0905 -2230.0905 0.0046337991 0.017042886 0.019991347 -0.023132836 -2230.0905 0 343000 -2230.0905 -2230.0905 0.028222421 -0.007952867 0.0065317411 0.086088388 -2230.0905 0 343006 -2230.0905 -2230.0905 0.046502294 0.037484579 0.026441971 0.075580333 -2230.0905 0 Loop time of 1.2381 on 1 procs for 685 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.04143878 -2230.09054477 -2230.09054477 Force two-norm initial, final = 12.6774 0.000342414 Force max component initial, final = 11.6897 0.00024921 Final line search alpha, max atom move = 1 0.00024921 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73151 | 0.73151 | 0.73151 | 0.0 | 59.08 Neigh | 0.36179 | 0.36179 | 0.36179 | 0.0 | 29.22 Comm | 0.055064 | 0.055064 | 0.055064 | 0.0 | 4.45 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.05 Other | | 0.0889 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 406 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343006 -2230.5677 -2230.5677 -697.60758 913.75735 -920.45109 -2086.129 -2230.5677 0 343100 -2230.5847 -2230.5847 -16.254435 11.177507 -33.072491 -26.868321 -2230.5847 0 343200 -2230.5852 -2230.5852 -5.997139 -9.5729112 5.0776915 -13.496197 -2230.5852 0 343300 -2230.5852 -2230.5852 -3.5399244 -4.2533062 -0.54900808 -5.817459 -2230.5852 0 343400 -2230.5852 -2230.5852 0.81389261 1.4319776 0.1025801 0.90712008 -2230.5852 0 343500 -2230.5852 -2230.5852 -0.43821356 -0.70167571 -0.32684899 -0.28611598 -2230.5852 0 343600 -2230.5852 -2230.5852 -0.24095036 -0.20115087 -0.53354253 0.01184231 -2230.5852 0 343700 -2230.5852 -2230.5852 0.012602983 -0.042522784 -0.16431804 0.24464977 -2230.5852 0 343800 -2230.5852 -2230.5852 -0.12131884 -0.14755679 -0.2338529 0.017453178 -2230.5852 0 343900 -2230.5852 -2230.5852 -0.16918469 -0.18815523 -0.16565397 -0.15374486 -2230.5852 0 344000 -2230.5852 -2230.5852 0.030403321 -0.076660194 -0.0010410483 0.16891121 -2230.5852 0 344100 -2230.5852 -2230.5852 0.063163543 -0.10385294 0.29825485 -0.0049112851 -2230.5852 0 344154 -2230.5852 -2230.5852 0.018168137 -0.043346143 0.15033329 -0.052482741 -2230.5852 0 Loop time of 1.85977 on 1 procs for 1148 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.56767317 -2230.58518907 -2230.58518907 Force two-norm initial, final = 8.22318 0.000557489 Force max component initial, final = 6.87631 0.000495521 Final line search alpha, max atom move = 1 0.000495521 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2695 | 1.2695 | 1.2695 | 0.0 | 68.26 Neigh | 0.35392 | 0.35392 | 0.35392 | 0.0 | 19.03 Comm | 0.077726 | 0.077726 | 0.077726 | 0.0 | 4.18 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.06 Other | | 0.1572 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 370 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344154 -2230.5533 -2230.5533 63.263377 877.20477 -773.58725 86.172613 -2230.5533 0 344200 -2230.5537 -2230.5537 0.92230656 1.0251328 0.73908277 1.0027041 -2230.5537 0 344300 -2230.5537 -2230.5537 0.4544197 -0.94673194 2.202454 0.10753701 -2230.5537 0 344400 -2230.5537 -2230.5537 -0.0036788032 -0.001392549 0.010523195 -0.020167056 -2230.5537 0 344500 -2230.5537 -2230.5537 -0.029429734 -0.046894118 -0.059662746 0.018267661 -2230.5537 0 344600 -2230.5537 -2230.5537 -0.0082597045 -0.0099546264 -0.008833493 -0.0059909941 -2230.5537 0 344687 -2230.5537 -2230.5537 0.022071032 -0.006735343 0.024366365 0.048582075 -2230.5537 0 Loop time of 0.762264 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.55331985 -2230.55366116 -2230.55366116 Force two-norm initial, final = 3.86552 0.000181935 Force max component initial, final = 2.89103 0.000160114 Final line search alpha, max atom move = 1 0.000160114 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58723 | 0.58723 | 0.58723 | 0.0 | 77.04 Neigh | 0.073027 | 0.073027 | 0.073027 | 0.0 | 9.58 Comm | 0.029456 | 0.029456 | 0.029456 | 0.0 | 3.86 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.07 Other | | 0.07191 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48590 ave 48590 max 48590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48590 Ave neighs/atom = 418.879 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344687 -2229.9082 -2229.9082 977.90682 765.86137 -555.8983 2723.7574 -2229.9082 0 344700 -2229.9292 -2229.9292 72.997428 155.0328 56.445191 7.5142962 -2229.9292 0 344800 -2229.9342 -2229.9342 -57.390315 -38.850216 2.6152318 -135.93596 -2229.9342 0 344900 -2229.9345 -2229.9345 -29.272986 -63.739353 -3.8224834 -20.257122 -2229.9345 0 345000 -2229.9345 -2229.9345 -7.1022971 -23.365846 -2.7136573 4.7726117 -2229.9345 0 345100 -2229.9345 -2229.9345 3.0230971 2.7713885 0.70457375 5.5933291 -2229.9345 0 345200 -2229.9345 -2229.9345 -0.016561042 -0.11433697 -0.0066706013 0.071324444 -2229.9345 0 345300 -2229.9345 -2229.9345 -0.044062861 -0.04167411 -0.059842334 -0.030672139 -2229.9345 0 345386 -2229.9345 -2229.9345 -0.042023668 -0.03984057 -0.10970903 0.023478592 -2229.9345 0 Loop time of 1.26102 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.90816483 -2229.93447181 -2229.93447181 Force two-norm initial, final = 9.68543 0.000400998 Force max component initial, final = 8.97687 0.00036167 Final line search alpha, max atom move = 1 0.00036167 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78451 | 0.78451 | 0.78451 | 0.0 | 62.21 Neigh | 0.32386 | 0.32386 | 0.32386 | 0.0 | 25.68 Comm | 0.054388 | 0.054388 | 0.054388 | 0.0 | 4.31 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.06 Other | | 0.09738 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48574 ave 48574 max 48574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48574 Ave neighs/atom = 418.741 Neighbor list builds = 349 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345386 -2228.7322 -2228.7322 1795.6331 525.13093 -291.72071 5153.4892 -2228.7322 0 345400 -2228.8041 -2228.8041 108.45002 81.667091 78.135056 165.54792 -2228.8041 0 345500 -2228.8208 -2228.8208 -15.42609 -137.64037 -9.3268888 100.68899 -2228.8208 0 345600 -2228.8216 -2228.8216 -15.260048 3.9324484 -46.503638 -3.208953 -2228.8216 0 345700 -2228.8216 -2228.8216 4.9281122 10.570076 -0.40271296 4.6169734 -2228.8216 0 345800 -2228.8217 -2228.8217 -0.60098734 -0.64556373 0.042712717 -1.200111 -2228.8217 0 345900 -2228.8217 -2228.8217 -0.047415204 0.66097365 -0.22419503 -0.57902423 -2228.8217 0 346000 -2228.8217 -2228.8217 -0.027663846 -0.11805911 0.14476019 -0.10969262 -2228.8217 0 346100 -2228.8217 -2228.8217 0.020553481 0.26745885 -0.14530808 -0.060490326 -2228.8217 0 346200 -2228.8217 -2228.8217 0.045324743 0.053520928 0.044983969 0.037469334 -2228.8217 0 346300 -2228.8217 -2228.8217 3.6636386e-05 -2.7482258e-06 6.7983526e-06 0.00010585903 -2228.8217 0 346309 -2228.8217 -2228.8217 -0.00055745123 -0.00040478456 0.00015381014 -0.0014213793 -2228.8217 0 Loop time of 1.63794 on 1 procs for 923 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 = -2228.73215586 -2228.82165768 -2228.82165768 Force two-norm initial, final = 17.4651 5.07575e-06 Force max component initial, final = 16.9879 4.68505e-06 Final line search alpha, max atom move = 1 4.68505e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0693 | 1.0693 | 1.0693 | 0.0 | 65.28 Neigh | 0.3697 | 0.3697 | 0.3697 | 0.0 | 22.57 Comm | 0.068526 | 0.068526 | 0.068526 | 0.0 | 4.18 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.06 Other | | 0.1292 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 402 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346309 -2227.2548 -2227.2548 2372.7423 268.40241 -72.51867 6922.3431 -2227.2548 0 346400 -2227.4039 -2227.4039 11.769948 -31.218125 -207.37477 273.90273 -2227.4039 0 346500 -2227.4065 -2227.4065 -155.00152 -106.4758 -205.88557 -152.64318 -2227.4065 0 346600 -2227.4067 -2227.4067 -16.625347 -24.132581 -15.156113 -10.587347 -2227.4067 0 346700 -2227.4067 -2227.4067 -3.5684339 3.8214925 -3.3361044 -11.19069 -2227.4067 0 346800 -2227.4067 -2227.4067 -0.033309743 -0.19522594 0.93049059 -0.83519388 -2227.4067 0 346900 -2227.4067 -2227.4067 -0.19942968 -0.16721721 -0.65506487 0.22399303 -2227.4067 0 347000 -2227.4067 -2227.4067 0.035635838 0.064122984 0.070691723 -0.027907193 -2227.4067 0 347016 -2227.4067 -2227.4067 -0.0079299522 0.027254047 -0.098503878 0.047459975 -2227.4067 0 Loop time of 1.46961 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 = energy tolerance Energy initial, next-to-last, final = -2227.25478186 -2227.40674496 -2227.40674496 Force two-norm initial, final = 23.3175 0.000373528 Force max component initial, final = 22.8266 0.00032496 Final line search alpha, max atom move = 1 0.00032496 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86974 | 0.86974 | 0.86974 | 0.0 | 59.18 Neigh | 0.42208 | 0.42208 | 0.42208 | 0.0 | 28.72 Comm | 0.070257 | 0.070257 | 0.070257 | 0.0 | 4.78 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.05 Other | | 0.1066 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 416 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347016 -2225.7022 -2225.7022 2575.7964 -25.313901 86.955458 7665.7476 -2225.7022 0 347100 -2225.8807 -2225.8807 9.095814 178.93335 -377.25518 225.60927 -2225.8807 0 347200 -2225.884 -2225.884 2.7297405 -4.5821319 -7.1788271 19.95018 -2225.884 0 347300 -2225.8841 -2225.8841 9.6277373 4.2010427 12.067654 12.614515 -2225.8841 0 347400 -2225.8841 -2225.8841 -7.4065626 -12.244554 -11.916491 1.9413575 -2225.8841 0 347500 -2225.8841 -2225.8841 1.3398766 0.31769379 1.3246327 2.3773033 -2225.8841 0 347600 -2225.8841 -2225.8841 -0.0014016025 0.0020895583 0.029298894 -0.03559326 -2225.8841 0 347700 -2225.8841 -2225.8841 -0.14156233 -0.04445811 -0.26103766 -0.11919121 -2225.8841 0 347747 -2225.8841 -2225.8841 0.0072007547 0.013219023 0.0033867776 0.0049964636 -2225.8841 0 Loop time of 1.29586 on 1 procs for 731 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 = -2225.70215385 -2225.8840745 -2225.8840745 Force two-norm initial, final = 25.8095 5.47632e-05 Force max component initial, final = 25.2896 4.36379e-05 Final line search alpha, max atom move = 1 4.36379e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81057 | 0.81057 | 0.81057 | 0.0 | 62.55 Neigh | 0.33092 | 0.33092 | 0.33092 | 0.0 | 25.54 Comm | 0.055971 | 0.055971 | 0.055971 | 0.0 | 4.32 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.06 Other | | 0.09752 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 364 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347747 -2224.2142 -2224.2142 2562.4939 -198.18642 163.82721 7721.8409 -2224.2142 0 347800 -2224.3872 -2224.3872 -40.417782 -23.62196 41.814283 -139.44567 -2224.3872 0 347900 -2224.3945 -2224.3945 45.875224 -61.980347 -55.714927 255.32095 -2224.3945 0 348000 -2224.395 -2224.395 -10.818118 -23.063549 -8.4543279 -0.93647608 -2224.395 0 348100 -2224.395 -2224.395 1.7437639 1.9271103 1.4528368 1.8513445 -2224.395 0 348200 -2224.395 -2224.395 -2.3557548 -7.8477164 -1.5736689 2.3541208 -2224.395 0 348300 -2224.395 -2224.395 -0.048835647 -0.094362922 0.013904098 -0.066048116 -2224.395 0 348400 -2224.395 -2224.395 -0.011200254 -0.024308536 -0.007167833 -0.0021243932 -2224.395 0 348500 -2224.395 -2224.395 0.013464169 -0.0083120715 0.020425569 0.028279011 -2224.395 0 348586 -2224.395 -2224.395 0.0015056553 0.0042105813 -0.0071351321 0.0074415166 -2224.395 0 Loop time of 1.4908 on 1 procs for 839 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 = -2224.21423165 -2224.39499955 -2224.39499955 Force two-norm initial, final = 26.008 3.69367e-05 Force max component initial, final = 25.4877 2.45611e-05 Final line search alpha, max atom move = 1 2.45611e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93325 | 0.93325 | 0.93325 | 0.0 | 62.60 Neigh | 0.37511 | 0.37511 | 0.37511 | 0.0 | 25.16 Comm | 0.064351 | 0.064351 | 0.064351 | 0.0 | 4.32 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.06 Other | | 0.117 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 400 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348586 -2222.865 -2222.865 2375.9713 -327.30398 193.8931 7261.3246 -2222.865 0 348600 -2222.9925 -2222.9925 140.64005 19.579553 40.382813 361.95777 -2222.9925 0 348700 -2223.0225 -2223.0225 -4.2882437 14.853808 9.532706 -37.251245 -2223.0225 0 348800 -2223.0232 -2223.0232 6.6550574 11.727073 -0.31269821 8.5507977 -2223.0232 0 348900 -2223.0232 -2223.0232 10.658739 20.693641 2.255589 9.0269856 -2223.0232 0 349000 -2223.0232 -2223.0232 -3.2473368 -1.5086858 -2.2769469 -5.9563776 -2223.0232 0 349100 -2223.0232 -2223.0232 0.097092319 0.049518467 0.13992249 0.101836 -2223.0232 0 349200 -2223.0232 -2223.0232 -0.059827592 -0.029734215 -0.11377501 -0.035973546 -2223.0232 0 349300 -2223.0232 -2223.0232 0.052742077 0.0092727587 0.053292684 0.095660789 -2223.0232 0 349400 -2223.0232 -2223.0232 0.08732952 0.06049392 0.093805976 0.10768866 -2223.0232 0 349500 -2223.0232 -2223.0232 0.012400747 0.0068342396 0.0036335494 0.026734451 -2223.0232 0 349508 -2223.0232 -2223.0232 0.01348439 0.020725227 0.032551164 -0.012823221 -2223.0232 0 Loop time of 1.57201 on 1 procs for 922 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.86501721 -2223.0231914 -2223.0231914 Force two-norm initial, final = 24.4755 0.000171981 Force max component initial, final = 23.9804 0.000107549 Final line search alpha, max atom move = 1 0.000107549 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0231 | 1.0231 | 1.0231 | 0.0 | 65.08 Neigh | 0.35226 | 0.35226 | 0.35226 | 0.0 | 22.41 Comm | 0.067123 | 0.067123 | 0.067123 | 0.0 | 4.27 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.06 Other | | 0.1283 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 381 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349508 -2221.6875 -2221.6875 2123.46 -381.77301 204.69881 6547.4542 -2221.6875 0 349600 -2221.812 -2221.812 38.069875 248.05052 106.03194 -239.87284 -2221.812 0 349700 -2221.8148 -2221.8148 2.4433847 -1.4612979 4.4388611 4.3525908 -2221.8148 0 349800 -2221.8148 -2221.8148 -1.7994743 -3.844471 -1.195277 -0.35867485 -2221.8148 0 349900 -2221.8148 -2221.8148 -1.2667725 -0.54074428 -0.68626239 -2.5733109 -2221.8148 0 350000 -2221.8148 -2221.8148 -0.35534273 -0.038464059 -0.44179251 -0.58577162 -2221.8148 0 350100 -2221.8148 -2221.8148 0.020681624 -0.053465049 -0.050243196 0.16575312 -2221.8148 0 350200 -2221.8148 -2221.8148 0.049041105 -0.13476544 0.20895805 0.072930705 -2221.8148 0 350300 -2221.8148 -2221.8148 -1.6115619e-05 -0.00022198204 -0.0003149406 0.00048857578 -2221.8148 0 Loop time of 1.36451 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.68752799 -2221.8148359 -2221.8148359 Force two-norm initial, final = 22.0823 2.35312e-06 Force max component initial, final = 21.634 1.61432e-06 Final line search alpha, max atom move = 1 1.61432e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87495 | 0.87495 | 0.87495 | 0.0 | 64.12 Neigh | 0.32069 | 0.32069 | 0.32069 | 0.0 | 23.50 Comm | 0.059148 | 0.059148 | 0.059148 | 0.0 | 4.33 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.06 Other | | 0.1088 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 354 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350300 -2220.6915 -2220.6915 1768.9796 -440.1725 160.41151 5586.6998 -2220.6915 0 350400 -2220.7854 -2220.7854 -20.274041 -63.899972 10.204186 -7.1263362 -2220.7854 0 350500 -2220.7857 -2220.7857 -2.2474576 -11.579265 4.4347632 0.40212882 -2220.7857 0 350600 -2220.7857 -2220.7857 -0.39231647 -2.2283291 -2.0038408 3.0552205 -2220.7857 0 350700 -2220.7857 -2220.7857 -0.1049533 -0.14432536 -0.051267661 -0.11926686 -2220.7857 0 350800 -2220.7857 -2220.7857 0.14377193 0.029396757 0.35250816 0.049410872 -2220.7857 0 350900 -2220.7857 -2220.7857 0.25660905 0.16756686 0.14728817 0.45497213 -2220.7857 0 351000 -2220.7857 -2220.7857 0.0073925628 0.032671766 -0.032390049 0.021895971 -2220.7857 0 351100 -2220.7857 -2220.7857 0.013966734 0.0097452747 0.016726011 0.015428917 -2220.7857 0 351200 -2220.7857 -2220.7857 -0.00014037542 9.4629514e-05 -0.00019273072 -0.00032302505 -2220.7857 0 351262 -2220.7857 -2220.7857 0.00021758441 9.9809041e-05 0.00025247751 0.00030046666 -2220.7857 0 Loop time of 1.75001 on 1 procs for 962 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 = -2220.6914996 -2220.78570064 -2220.78570064 Force two-norm initial, final = 18.8722 1.34619e-06 Force max component initial, final = 18.4682 9.93255e-07 Final line search alpha, max atom move = 1 9.93255e-07 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.26 | 1.26 | 1.26 | 0.0 | 72.00 Neigh | 0.27547 | 0.27547 | 0.27547 | 0.0 | 15.74 Comm | 0.064091 | 0.064091 | 0.064091 | 0.0 | 3.66 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.06 Other | | 0.1493 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 306 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351262 -2219.8718 -2219.8718 1457.2855 -400.61684 147.1456 4625.3277 -2219.8718 0 351300 -2219.9332 -2219.9332 -64.565592 149.06135 -125.4017 -217.35643 -2219.9332 0 351400 -2219.937 -2219.937 -77.586191 -106.5332 -50.156726 -76.06865 -2219.937 0 351500 -2219.9371 -2219.9371 -1.9488416 -41.590381 12.632248 23.111609 -2219.9371 0 351600 -2219.9372 -2219.9372 -0.29929159 -0.64441763 -0.67706751 0.42361037 -2219.9372 0 351700 -2219.9372 -2219.9372 -1.2770063 0.78972355 -9.3233803 4.702638 -2219.9372 0 351800 -2219.9372 -2219.9372 -0.15590541 -0.20979161 -0.10936217 -0.14856245 -2219.9372 0 351900 -2219.9372 -2219.9372 0.36191527 0.93425191 0.35698208 -0.20548818 -2219.9372 0 352000 -2219.9372 -2219.9372 0.0032524126 -0.015658125 0.016028531 0.009386831 -2219.9372 0 352100 -2219.9372 -2219.9372 0.0001336919 -0.0032112656 0.0033070578 0.00030528345 -2219.9372 0 352200 -2219.9372 -2219.9372 -1.0958766e-05 -5.5100031e-05 2.8315886e-06 1.9392144e-05 -2219.9372 0 352238 -2219.9372 -2219.9372 -7.5421389e-09 1.9504035e-07 8.1010953e-08 -2.9867772e-07 -2219.9372 0 Loop time of 1.66265 on 1 procs for 976 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.871789 -2219.93718145 -2219.93718145 Force two-norm initial, final = 15.6378 1.98401e-09 Force max component initial, final = 15.2964 9.87754e-10 Final line search alpha, max atom move = 1 9.87754e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0884 | 1.0884 | 1.0884 | 0.0 | 65.46 Neigh | 0.36707 | 0.36707 | 0.36707 | 0.0 | 22.08 Comm | 0.070095 | 0.070095 | 0.070095 | 0.0 | 4.22 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.06 Other | | 0.1359 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 396 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352238 -2219.2243 -2219.2243 1166.5577 -322.16806 132.89887 3688.9423 -2219.2243 0 352300 -2219.2647 -2219.2647 17.028631 74.835119 -40.945663 17.196437 -2219.2647 0 352400 -2219.266 -2219.266 -0.70794086 -3.2034113 7.0208004 -5.9412117 -2219.266 0 352500 -2219.2661 -2219.2661 -8.7147837 -6.588532 -13.840178 -5.715641 -2219.2661 0 352600 -2219.2661 -2219.2661 -0.25073294 -0.79920738 -0.76950128 0.81650984 -2219.2661 0 352700 -2219.2661 -2219.2661 -0.45089189 -0.87474702 -0.41738662 -0.060542038 -2219.2661 0 352800 -2219.2661 -2219.2661 0.19275985 0.20827293 0.059369349 0.31063728 -2219.2661 0 352891 -2219.2661 -2219.2661 0.0076927805 0.010626943 0.017048896 -0.0045974975 -2219.2661 0 Loop time of 1.24255 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.22431648 -2219.26612413 -2219.26612413 Force two-norm initial, final = 12.4731 0.000177972 Force max component initial, final = 12.204 5.64165e-05 Final line search alpha, max atom move = 1 5.64165e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72094 | 0.72094 | 0.72094 | 0.0 | 58.02 Neigh | 0.3591 | 0.3591 | 0.3591 | 0.0 | 28.90 Comm | 0.070728 | 0.070728 | 0.070728 | 0.0 | 5.69 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.05 Other | | 0.09101 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 392 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352891 -2218.7436 -2218.7436 853.00105 -263.91617 88.639201 2734.2801 -2218.7436 0 352900 -2218.7593 -2218.7593 325.18942 504.79415 467.67769 3.0964161 -2218.7593 0 353000 -2218.7668 -2218.7668 -2.0510162 9.7866856 12.474776 -28.41451 -2218.7668 0 353100 -2218.767 -2218.767 0.80217047 0.74568149 -0.24234552 1.9031754 -2218.767 0 353200 -2218.767 -2218.767 3.9252294 8.291901 0.80505873 2.6787284 -2218.767 0 353300 -2218.767 -2218.767 -0.004343118 -0.090077789 -1.720393 1.7974414 -2218.767 0 353400 -2218.767 -2218.767 0.068925716 0.055052814 0.072400167 0.079324165 -2218.767 0 353498 -2218.767 -2218.767 -0.0072882419 -0.043906973 -0.0095792984 0.031621545 -2218.767 0 Loop time of 1.08817 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.74363952 -2218.76698579 -2218.76698579 Force two-norm initial, final = 9.25266 0.000184769 Force max component initial, final = 9.04828 0.000145331 Final line search alpha, max atom move = 1 0.000145331 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65416 | 0.65416 | 0.65416 | 0.0 | 60.12 Neigh | 0.30316 | 0.30316 | 0.30316 | 0.0 | 27.86 Comm | 0.048445 | 0.048445 | 0.048445 | 0.0 | 4.45 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.06 Other | | 0.08166 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 338 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353498 -2218.4235 -2218.4235 557.05969 -199.81831 53.704012 1817.2934 -2218.4235 0 353500 -2218.4241 -2218.4241 -16.144438 76.087545 72.452893 -196.97375 -2218.4241 0 353600 -2218.4338 -2218.4338 -25.075375 -36.838383 39.077615 -77.465356 -2218.4338 0 353700 -2218.434 -2218.434 1.2384467 -1.0487653 2.1993592 2.5647463 -2218.434 0 353800 -2218.434 -2218.434 1.1023097 8.4012513 0.372162 -5.4664843 -2218.434 0 353900 -2218.434 -2218.434 0.036204706 -0.43640383 0.49982178 0.04519616 -2218.434 0 354000 -2218.434 -2218.434 -0.026556433 -0.14227276 0.05840695 0.0041965072 -2218.434 0 354100 -2218.434 -2218.434 -0.0017903584 0.0032222685 -0.001865428 -0.0067279158 -2218.434 0 354200 -2218.434 -2218.434 -4.312448e-06 2.4270967e-05 -6.2446856e-06 -3.0963625e-05 -2218.434 0 354300 -2218.434 -2218.434 7.2689603e-07 8.8257243e-07 5.7782786e-07 7.2028781e-07 -2218.434 0 354400 -2218.434 -2218.434 -6.5230069e-10 4.834449e-09 -4.9334648e-10 -6.2980046e-09 -2218.434 0 354424 -2218.434 -2218.434 1.0647284e-08 -5.8943813e-09 2.5174275e-08 1.2661958e-08 -2218.434 0 Loop time of 1.43693 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.4235372 -2218.43397969 -2218.43397969 Force two-norm initial, final = 6.15705 1.02397e-10 Force max component initial, final = 6.01508 8.33354e-11 Final line search alpha, max atom move = 1 8.33354e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0122 | 1.0122 | 1.0122 | 0.0 | 70.44 Neigh | 0.23996 | 0.23996 | 0.23996 | 0.0 | 16.70 Comm | 0.058836 | 0.058836 | 0.058836 | 0.0 | 4.09 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.07 Other | | 0.1248 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 258 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354424 -2218.2604 -2218.2604 332.09236 -37.574244 67.354599 966.49672 -2218.2604 0 354500 -2218.2632 -2218.2632 -7.8185579 9.3528658 -22.363357 -10.445182 -2218.2632 0 354600 -2218.2633 -2218.2633 -1.8065665 -0.23617784 -0.19242838 -4.9910933 -2218.2633 0 354700 -2218.2633 -2218.2633 -2.5962652 -4.1750384 -0.21932569 -3.3944315 -2218.2633 0 354800 -2218.2633 -2218.2633 -0.12357339 0.17712544 -0.064341848 -0.48350376 -2218.2633 0 354900 -2218.2633 -2218.2633 -0.0059369691 0.0077296716 -0.026958373 0.0014177939 -2218.2633 0 355000 -2218.2633 -2218.2633 0.02704684 0.039959892 0.026284807 0.014895822 -2218.2633 0 355089 -2218.2633 -2218.2633 -0.0045239973 0.0048338864 -0.013236387 -0.0051694908 -2218.2633 0 Loop time of 1.04909 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.26041625 -2218.26328318 -2218.26328318 Force two-norm initial, final = 3.26069 6.93374e-05 Force max component initial, final = 3.19948 4.38209e-05 Final line search alpha, max atom move = 1 4.38209e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71831 | 0.71831 | 0.71831 | 0.0 | 68.47 Neigh | 0.1987 | 0.1987 | 0.1987 | 0.0 | 18.94 Comm | 0.043701 | 0.043701 | 0.043701 | 0.0 | 4.17 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.06 Other | | 0.0876 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 218 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355089 -2218.2536 -2218.2536 1.0782497 -26.025003 -2.9666962 32.226449 -2218.2536 0 355100 -2218.2536 -2218.2536 -1.7708771 -0.16226307 -0.33325209 -4.8171161 -2218.2536 0 355200 -2218.2536 -2218.2536 0.34324329 0.48547686 0.81427273 -0.27001972 -2218.2536 0 355210 -2218.2536 -2218.2536 0.08789109 -0.14047341 0.043960109 0.36018657 -2218.2536 0 Loop time of 0.19174 on 1 procs for 121 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 = -2218.25357947 -2218.25358748 -2218.25358748 Force two-norm initial, final = 0.141598 0.00155909 Force max component initial, final = 0.106691 0.00119246 Final line search alpha, max atom move = 1 0.00119246 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13517 | 0.13517 | 0.13517 | 0.0 | 70.50 Neigh | 0.03176 | 0.03176 | 0.03176 | 0.0 | 16.56 Comm | 0.0077026 | 0.0077026 | 0.0077026 | 0.0 | 4.02 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.03 Modify | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.05 Other | | 0.01695 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355210 -2218.4017 -2218.4017 -240.15535 85.845811 -25.998251 -780.3136 -2218.4017 0 355300 -2218.4038 -2218.4038 1.1853568 -29.317339 11.515064 21.358346 -2218.4038 0 355400 -2218.4038 -2218.4038 -0.88047369 20.381284 -12.46349 -10.559215 -2218.4038 0 355500 -2218.4038 -2218.4038 -0.51423596 -0.06259643 -0.79409537 -0.68601608 -2218.4038 0 355600 -2218.4038 -2218.4038 -0.52807578 -0.48198083 -0.59492892 -0.5073176 -2218.4038 0 355700 -2218.4038 -2218.4038 -0.14319292 -0.013007746 -0.17784784 -0.23872317 -2218.4038 0 355719 -2218.4038 -2218.4038 -0.061984747 -0.028753066 -0.034796687 -0.12240449 -2218.4038 0 Loop time of 0.85681 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.40174752 -2218.40379291 -2218.40379291 Force two-norm initial, final = 2.64466 0.000491881 Force max component initial, final = 2.58336 0.000405241 Final line search alpha, max atom move = 1 0.000405241 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54912 | 0.54912 | 0.54912 | 0.0 | 64.09 Neigh | 0.20206 | 0.20206 | 0.20206 | 0.0 | 23.58 Comm | 0.037323 | 0.037323 | 0.037323 | 0.0 | 4.36 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.06 Other | | 0.0677 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 236 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355719 -2218.7067 -2218.7067 -481.76499 189.90775 -34.639621 -1600.5631 -2218.7067 0 355800 -2218.7152 -2218.7152 5.6051139 1.0765223 12.110649 3.6281699 -2218.7152 0 355900 -2218.7154 -2218.7154 -2.2239869 17.911099 -12.238658 -12.344402 -2218.7154 0 356000 -2218.7154 -2218.7154 -1.4949347 -2.5704047 -2.4026593 0.4882598 -2218.7154 0 356100 -2218.7154 -2218.7154 -0.58169538 -1.3220505 -0.11867246 -0.30436321 -2218.7154 0 356200 -2218.7154 -2218.7154 -0.32845169 -0.01129294 -1.2541752 0.28011305 -2218.7154 0 356300 -2218.7154 -2218.7154 0.0070229595 0.0082879777 0.043851369 -0.031070468 -2218.7154 0 356400 -2218.7154 -2218.7154 0.0052350108 0.0074442417 0.0028581215 0.0054026693 -2218.7154 0 356500 -2218.7154 -2218.7154 -5.7461023e-06 -5.9655676e-05 -2.3396497e-05 6.5813866e-05 -2218.7154 0 356600 -2218.7154 -2218.7154 7.4334541e-07 7.9843255e-07 7.9794421e-07 6.3365947e-07 -2218.7154 0 356665 -2218.7154 -2218.7154 -3.6024271e-09 -8.7621993e-09 1.1501938e-08 -1.354702e-08 -2218.7154 0 Loop time of 1.45295 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.70669555 -2218.71542653 -2218.71542653 Force two-norm initial, final = 5.42755 1.48096e-10 Force max component initial, final = 5.29859 4.48469e-11 Final line search alpha, max atom move = 1 4.48469e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0353 | 1.0353 | 1.0353 | 0.0 | 71.26 Neigh | 0.22837 | 0.22837 | 0.22837 | 0.0 | 15.72 Comm | 0.059559 | 0.059559 | 0.059559 | 0.0 | 4.10 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.07 Other | | 0.1285 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 245 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356665 -2219.172 -2219.172 -763.15717 206.50434 -80.374643 -2415.6012 -2219.172 0 356700 -2219.1909 -2219.1909 -23.62891 -18.024222 -33.552823 -19.309684 -2219.1909 0 356800 -2219.1921 -2219.1921 -2.6605306 -23.028911 -9.9744361 25.021755 -2219.1921 0 356900 -2219.1922 -2219.1922 -0.19793293 -1.6133165 0.65527794 0.36423976 -2219.1922 0 357000 -2219.1922 -2219.1922 2.8665207 -1.9855753 4.6330376 5.9520997 -2219.1922 0 357100 -2219.1922 -2219.1922 -0.32896962 -0.20741103 0.39656854 -1.1760664 -2219.1922 0 357200 -2219.1922 -2219.1922 -0.23050854 0.068833735 0.27303939 -1.0333987 -2219.1922 0 357300 -2219.1922 -2219.1922 -0.031853743 0.23703361 -0.28023081 -0.052364032 -2219.1922 0 357400 -2219.1922 -2219.1922 0.52208813 0.51453502 1.4030147 -0.35128535 -2219.1922 0 357500 -2219.1922 -2219.1922 -0.0079145703 -0.046744837 0.0019349184 0.021066208 -2219.1922 0 357600 -2219.1922 -2219.1922 -0.011055189 -0.012669357 -0.0057747001 -0.014721508 -2219.1922 0 357700 -2219.1922 -2219.1922 -0.0038144442 0.023195447 -0.023522464 -0.011116315 -2219.1922 0 357800 -2219.1922 -2219.1922 -0.0025254098 -0.0040057815 -0.00064363581 -0.002926812 -2219.1922 0 357804 -2219.1922 -2219.1922 -0.00065100053 -0.00024460768 -0.0011925097 -0.00051588421 -2219.1922 0 Loop time of 1.7926 on 1 procs for 1139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.17198248 -2219.19220033 -2219.19220033 Force two-norm initial, final = 8.16641 5.01422e-06 Force max component initial, final = 7.99568 3.94648e-06 Final line search alpha, max atom move = 1 3.94648e-06 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2773 | 1.2773 | 1.2773 | 0.0 | 71.26 Neigh | 0.28571 | 0.28571 | 0.28571 | 0.0 | 15.94 Comm | 0.071785 | 0.071785 | 0.071785 | 0.0 | 4.00 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.06 Other | | 0.1564 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 308 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357804 -2219.8033 -2219.8033 -1014.9853 272.19696 -115.83447 -3201.3184 -2219.8033 0 357900 -2219.839 -2219.839 58.330272 130.01827 154.85228 -109.87973 -2219.839 0 358000 -2219.8395 -2219.8395 1.703964 -10.213702 6.6491194 8.6764749 -2219.8395 0 358100 -2219.8395 -2219.8395 10.146758 4.2466279 19.856276 6.3373706 -2219.8395 0 358200 -2219.8395 -2219.8395 -0.41313104 0.88681709 -1.5224265 -0.60378374 -2219.8395 0 358300 -2219.8395 -2219.8395 1.1382497 2.2418828 1.4924327 -0.31956639 -2219.8395 0 358400 -2219.8395 -2219.8395 -0.30124065 -0.28140586 0.021788579 -0.64410466 -2219.8395 0 358500 -2219.8395 -2219.8395 -0.11471749 -0.20276039 -0.0053464534 -0.13604564 -2219.8395 0 358567 -2219.8395 -2219.8395 -0.0058664417 -0.0074210389 -0.0058397218 -0.0043385643 -2219.8395 0 Loop time of 1.36363 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.80327767 -2219.83954371 -2219.83954371 Force two-norm initial, final = 10.823 0.000110586 Force max component initial, final = 10.5942 2.45512e-05 Final line search alpha, max atom move = 1 2.45512e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84479 | 0.84479 | 0.84479 | 0.0 | 61.95 Neigh | 0.35212 | 0.35212 | 0.35212 | 0.0 | 25.82 Comm | 0.059883 | 0.059883 | 0.059883 | 0.0 | 4.39 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.06 Other | | 0.1059 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 384 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358567 -2220.606 -2220.606 -1257.9934 314.08181 -126.4082 -3961.6539 -2220.606 0 358600 -2220.6584 -2220.6584 -371.92803 -37.354443 -516.36821 -562.06143 -2220.6584 0 358700 -2220.6626 -2220.6626 4.6292338 -1.7459807 -37.074155 52.707838 -2220.6626 0 358800 -2220.6628 -2220.6628 -9.8381117 -6.7604446 -27.187156 4.433266 -2220.6628 0 358900 -2220.6628 -2220.6628 0.19155144 0.18931095 0.69121461 -0.30587123 -2220.6628 0 359000 -2220.6628 -2220.6628 1.0916252 3.1605893 2.2063991 -2.0921129 -2220.6628 0 359100 -2220.6628 -2220.6628 -0.095867713 -0.18109701 0.00056531835 -0.10707145 -2220.6628 0 359200 -2220.6628 -2220.6628 -0.0090694222 -0.01436335 0.003929186 -0.016774103 -2220.6628 0 359282 -2220.6628 -2220.6628 0.071218137 0.066806955 0.093907018 0.052940437 -2220.6628 0 Loop time of 1.19881 on 1 procs for 715 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 = -2220.60603262 -2220.66279099 -2220.66279099 Force two-norm initial, final = 13.385 0.000419984 Force max component initial, final = 13.1068 0.000310588 Final line search alpha, max atom move = 1 0.000310588 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76875 | 0.76875 | 0.76875 | 0.0 | 64.13 Neigh | 0.28271 | 0.28271 | 0.28271 | 0.0 | 23.58 Comm | 0.051884 | 0.051884 | 0.051884 | 0.0 | 4.33 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.06 Other | | 0.0946 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 310 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359282 -2221.5849 -2221.5849 -1510.9303 322.6524 -162.79939 -4692.6438 -2221.5849 0 359300 -2221.6538 -2221.6538 73.982307 55.058229 26.041307 140.84739 -2221.6538 0 359400 -2221.6656 -2221.6656 -12.520555 21.242147 6.4790056 -65.282819 -2221.6656 0 359500 -2221.6662 -2221.6662 1.4711121 3.4954068 -3.8610008 4.7789305 -2221.6662 0 359600 -2221.6662 -2221.6662 -2.6374308 -16.678523 2.2073328 6.5588982 -2221.6662 0 359700 -2221.6662 -2221.6662 4.3321949 3.1596815 3.226687 6.6102163 -2221.6662 0 359800 -2221.6662 -2221.6662 0.0095124035 0.058583795 0.0052024185 -0.035249003 -2221.6662 0 359817 -2221.6662 -2221.6662 -0.20292213 -0.35613389 -0.11681297 -0.13581952 -2221.6662 0 Loop time of 1.05881 on 1 procs for 535 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.5848746 -2221.66619965 -2221.66619965 Force two-norm initial, final = 15.843 0.00132869 Force max component initial, final = 15.5199 0.0011773 Final line search alpha, max atom move = 1 0.0011773 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6089 | 0.6089 | 0.6089 | 0.0 | 57.51 Neigh | 0.32285 | 0.32285 | 0.32285 | 0.0 | 30.49 Comm | 0.048035 | 0.048035 | 0.048035 | 0.0 | 4.54 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.05 Other | | 0.07833 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 344 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359817 -2222.7412 -2222.7412 -1745.6171 307.01502 -189.20048 -5354.6658 -2222.7412 0 359900 -2222.8462 -2222.8462 -216.49813 -240.08204 -496.98491 87.572547 -2222.8462 0 360000 -2222.8492 -2222.8492 -26.740564 -119.30552 34.60196 4.4818685 -2222.8492 0 360100 -2222.8495 -2222.8495 0.81203766 -1.975077 0.90117962 3.5100104 -2222.8495 0 360200 -2222.8495 -2222.8495 0.71066896 0.14303015 1.2873914 0.70158533 -2222.8495 0 360300 -2222.8495 -2222.8495 -1.3413224 -2.7672137 -4.0249769 2.7682235 -2222.8495 0 360400 -2222.8495 -2222.8495 0.20547273 0.27335037 0.1666433 0.17642453 -2222.8495 0 360500 -2222.8495 -2222.8495 -0.5413089 -0.47527045 -0.32076344 -0.82789282 -2222.8495 0 360600 -2222.8495 -2222.8495 0.0065134734 -0.0055989587 -0.031701991 0.056841369 -2222.8495 0 360700 -2222.8495 -2222.8495 -0.0025857579 0.0065150527 -0.01744911 0.0031767834 -2222.8495 0 360800 -2222.8495 -2222.8495 -0.002632021 -0.0023106562 -0.0020864713 -0.0034989353 -2222.8495 0 360829 -2222.8495 -2222.8495 0.0041393454 0.0059289804 0.003606648 0.002882408 -2222.8495 0 Loop time of 1.69766 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.7411808 -2222.84949962 -2222.84949962 Force two-norm initial, final = 18.0651 2.68401e-05 Force max component initial, final = 17.7022 1.95904e-05 Final line search alpha, max atom move = 1 1.95904e-05 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.091 | 1.091 | 1.091 | 0.0 | 64.27 Neigh | 0.39855 | 0.39855 | 0.39855 | 0.0 | 23.48 Comm | 0.0733 | 0.0733 | 0.0733 | 0.0 | 4.32 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.06 Other | | 0.1335 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 439 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360829 -2224.0632 -2224.0632 -1972.0512 256.76164 -167.80001 -6005.1152 -2224.0632 0 360900 -2224.1941 -2224.1941 65.872478 -9.5081219 73.88125 133.24431 -2224.1941 0 361000 -2224.1987 -2224.1987 -7.3766936 -6.5178438 -1.490137 -14.1221 -2224.1987 0 361100 -2224.199 -2224.199 6.3481174 16.679782 3.8467658 -1.482196 -2224.199 0 361200 -2224.199 -2224.199 -0.19687631 -0.72245547 -0.27116256 0.40298911 -2224.199 0 361300 -2224.199 -2224.199 -1.166716 -1.5445833 -0.70685012 -1.2487146 -2224.199 0 361400 -2224.199 -2224.199 -1.2974199 -1.6489218 -1.9471895 -0.29614841 -2224.199 0 361500 -2224.199 -2224.199 0.35782273 0.20492758 0.21045574 0.65808488 -2224.199 0 361600 -2224.199 -2224.199 -0.40131731 -0.66606331 -0.56150883 0.023620198 -2224.199 0 361700 -2224.199 -2224.199 -0.064254124 -0.057691237 -0.098442737 -0.036628397 -2224.199 0 361800 -2224.199 -2224.199 -0.048398983 -0.11308274 -0.18021733 0.14810311 -2224.199 0 361900 -2224.199 -2224.199 0.00017612985 -0.00037349692 -0.007929718 0.0088316044 -2224.199 0 362000 -2224.199 -2224.199 0.056679005 -0.020981788 0.13674205 0.054276758 -2224.199 0 362100 -2224.199 -2224.199 0.011180317 0.028892617 0.003656178 0.00099215498 -2224.199 0 362104 -2224.199 -2224.199 0.017609505 0.010134247 0.032485404 0.010208863 -2224.199 0 Loop time of 2.10007 on 1 procs for 1275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.06318776 -2224.19899421 -2224.19899421 Force two-norm initial, final = 20.2281 0.000135332 Force max component initial, final = 19.8433 0.000107296 Final line search alpha, max atom move = 1 0.000107296 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4076 | 1.4076 | 1.4076 | 0.0 | 67.03 Neigh | 0.42605 | 0.42605 | 0.42605 | 0.0 | 20.29 Comm | 0.089318 | 0.089318 | 0.089318 | 0.0 | 4.25 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.07 Other | | 0.1754 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 457 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362104 -2225.5192 -2225.5192 -2071.7553 174.54589 -136.88207 -6252.9297 -2225.5192 0 362200 -2225.6715 -2225.6715 -72.11048 -101.83775 12.488612 -126.98231 -2225.6715 0 362300 -2225.6736 -2225.6736 5.6623614 -1.8656521 11.09386 7.7588764 -2225.6736 0 362400 -2225.6737 -2225.6737 -34.280691 -36.280781 -21.875049 -44.686242 -2225.6737 0 362500 -2225.6737 -2225.6737 -0.61318139 3.1275703 -7.6736338 2.7065193 -2225.6737 0 362600 -2225.6737 -2225.6737 -0.076700457 -0.044342861 -0.088899745 -0.096858765 -2225.6737 0 362700 -2225.6737 -2225.6737 -0.39090543 -0.09440623 -1.4027023 0.32439224 -2225.6737 0 362800 -2225.6737 -2225.6737 -0.05414168 -0.071000719 0.01326266 -0.10468698 -2225.6737 0 362818 -2225.6737 -2225.6737 0.0049960742 0.0038574524 0.0071738901 0.00395688 -2225.6737 0 Loop time of 1.32078 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.51923236 -2225.67369144 -2225.67369144 Force two-norm initial, final = 21.0619 3.09512e-05 Force max component initial, final = 20.6516 2.36823e-05 Final line search alpha, max atom move = 1 2.36823e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79703 | 0.79703 | 0.79703 | 0.0 | 60.35 Neigh | 0.36529 | 0.36529 | 0.36529 | 0.0 | 27.66 Comm | 0.058031 | 0.058031 | 0.058031 | 0.0 | 4.39 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.06 Other | | 0.0995 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 394 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362818 -2227.0357 -2227.0357 -2100.8905 44.718071 -71.003774 -6276.3858 -2227.0357 0 362900 -2227.1929 -2227.1929 -248.48151 -263.11793 -418.65614 -63.670463 -2227.1929 0 363000 -2227.1944 -2227.1944 18.671296 39.446864 21.367826 -4.8008029 -2227.1944 0 363100 -2227.1946 -2227.1946 -2.5593569 -0.75091872 -1.6995898 -5.2275621 -2227.1946 0 363200 -2227.1946 -2227.1946 0.0075139233 -3.1232913 -1.1388565 4.2846896 -2227.1946 0 363300 -2227.1946 -2227.1946 -1.2447168 -1.7312176 -1.2270944 -0.77583832 -2227.1946 0 363400 -2227.1946 -2227.1946 0.07454207 0.077648627 0.089967621 0.056009961 -2227.1946 0 363500 -2227.1946 -2227.1946 0.0015917934 0.11333172 -0.0097661796 -0.098790164 -2227.1946 0 363600 -2227.1946 -2227.1946 -0.023931052 -0.048048439 -0.0026381582 -0.021106558 -2227.1946 0 363700 -2227.1946 -2227.1946 -0.01066856 -0.0039120644 -0.027037326 -0.0010562897 -2227.1946 0 363800 -2227.1946 -2227.1946 -0.0072699137 -0.0068477298 -0.0005221707 -0.014439841 -2227.1946 0 363881 -2227.1946 -2227.1946 0.0023984606 0.0030971599 0.003999972 9.824967e-05 -2227.1946 0 Loop time of 1.81414 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.03565787 -2227.19461403 -2227.19461403 Force two-norm initial, final = 21.1313 1.68716e-05 Force max component initial, final = 20.7182 1.31976e-05 Final line search alpha, max atom move = 1 1.31976e-05 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1863 | 1.1863 | 1.1863 | 0.0 | 65.39 Neigh | 0.374 | 0.374 | 0.374 | 0.0 | 20.62 Comm | 0.073857 | 0.073857 | 0.073857 | 0.0 | 4.07 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.06 Other | | 0.1787 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 406 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363881 -2228.4917 -2228.4917 -1983.0028 -155.54952 28.077868 -5821.5368 -2228.4917 0 363900 -2228.6111 -2228.6111 -452.82845 -441.26187 -179.51498 -737.70851 -2228.6111 0 364000 -2228.6275 -2228.6275 -266.829 -370.13754 46.853034 -477.20249 -2228.6275 0 364100 -2228.6291 -2228.6291 -120.12812 -249.24886 -81.267153 -29.86835 -2228.6291 0 364200 -2228.6296 -2228.6296 39.916659 26.048848 73.321164 20.379965 -2228.6296 0 364300 -2228.6296 -2228.6296 -0.62484305 2.1584256 -3.4733334 -0.55962137 -2228.6296 0 364400 -2228.6296 -2228.6296 0.015872573 0.53633177 -0.62390329 0.13518923 -2228.6296 0 364500 -2228.6296 -2228.6296 0.66529521 -0.5013436 1.640044 0.85718522 -2228.6296 0 364600 -2228.6296 -2228.6296 0.0044963755 0.0020398723 0.0045301353 0.0069191189 -2228.6296 0 364670 -2228.6296 -2228.6296 -0.00066933265 0.0005559961 -0.002738344 0.00017434992 -2228.6296 0 Loop time of 1.44136 on 1 procs for 789 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.49173894 -2228.62961249 -2228.62961249 Force two-norm initial, final = 19.6057 4.89842e-05 Force max component initial, final = 19.2067 9.03054e-06 Final line search alpha, max atom move = 1 9.03054e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86447 | 0.86447 | 0.86447 | 0.0 | 59.98 Neigh | 0.40567 | 0.40567 | 0.40567 | 0.0 | 28.15 Comm | 0.063475 | 0.063475 | 0.063475 | 0.0 | 4.40 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.06 Other | | 0.1067 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48362 ave 48362 max 48362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48362 Ave neighs/atom = 416.914 Neighbor list builds = 444 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364670 -2229.7015 -2229.7015 -1613.4049 -407.15249 239.71793 -4672.7803 -2229.7015 0 364700 -2229.7823 -2229.7823 289.75461 547.92621 59.246939 262.09068 -2229.7823 0 364800 -2229.7901 -2229.7901 43.618128 41.453558 -40.141237 129.54206 -2229.7901 0 364900 -2229.7904 -2229.7904 -14.485286 -35.132648 19.25949 -27.582701 -2229.7904 0 365000 -2229.7904 -2229.7904 0.4460417 0.59786567 0.40659987 0.33365955 -2229.7904 0 365100 -2229.7904 -2229.7904 0.50559021 -0.34094207 2.7097262 -0.8520135 -2229.7904 0 365200 -2229.7904 -2229.7904 -0.34612244 0.96990092 -0.51019674 -1.4980715 -2229.7904 0 365300 -2229.7904 -2229.7904 -0.11894082 -0.12218758 -0.06586917 -0.1687657 -2229.7904 0 365400 -2229.7904 -2229.7904 0.099387804 0.1019145 0.094765946 0.10148297 -2229.7904 0 365500 -2229.7904 -2229.7904 0.0020528173 0.0029066216 0.0013606726 0.0018911577 -2229.7904 0 365600 -2229.7904 -2229.7904 -5.7854241e-05 0.00095081111 -0.0013685615 0.00024418768 -2229.7904 0 365700 -2229.7904 -2229.7904 -1.3180199e-06 -3.6410445e-06 6.3858595e-07 -9.5160111e-07 -2229.7904 0 365798 -2229.7904 -2229.7904 -2.0060368e-08 -9.3968803e-08 3.110032e-08 2.6873788e-09 -2229.7904 0 Loop time of 1.75196 on 1 procs for 1128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.7015281 -2229.79038592 -2229.79038592 Force two-norm initial, final = 15.8116 7.56354e-10 Force max component initial, final = 15.4095 3.09749e-10 Final line search alpha, max atom move = 1 3.09749e-10 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.211 | 1.211 | 1.211 | 0.0 | 69.12 Neigh | 0.32063 | 0.32063 | 0.32063 | 0.0 | 18.30 Comm | 0.072592 | 0.072592 | 0.072592 | 0.0 | 4.14 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.06 Other | | 0.1464 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 368 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365798 -2230.4492 -2230.4492 -985.15931 -652.28786 481.71023 -2784.9003 -2230.4492 0 365800 -2230.4508 -2230.4508 -282.40068 -369.4451 -407.4864 -70.270526 -2230.4508 0 365900 -2230.4797 -2230.4797 147.0269 244.78289 72.415443 123.88238 -2230.4797 0 366000 -2230.4802 -2230.4802 3.5346081 8.9700628 3.6546963 -2.0209348 -2230.4802 0 366100 -2230.4803 -2230.4803 -2.3921233 -10.444798 -0.32595725 3.5943858 -2230.4803 0 366200 -2230.4803 -2230.4803 -1.5812569 -0.12236531 -2.8999446 -1.7214608 -2230.4803 0 366300 -2230.4803 -2230.4803 -1.6021366 -2.5342268 -0.80710479 -1.4650783 -2230.4803 0 366400 -2230.4803 -2230.4803 -0.030109007 0.056125739 0.026106405 -0.17255917 -2230.4803 0 366473 -2230.4803 -2230.4803 0.0052438679 -0.00063050703 0.0086829755 0.0076791352 -2230.4803 0 Loop time of 1.46789 on 1 procs for 675 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 = -2230.44920348 -2230.4802678 -2230.4802678 Force two-norm initial, final = 9.75395 4.39299e-05 Force max component initial, final = 9.18048 2.86158e-05 Final line search alpha, max atom move = 1 2.86158e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91254 | 0.91254 | 0.91254 | 0.0 | 62.17 Neigh | 0.37588 | 0.37588 | 0.37588 | 0.0 | 25.61 Comm | 0.065413 | 0.065413 | 0.065413 | 0.0 | 4.46 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.05 Other | | 0.1132 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 382 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366473 -2230.5866 -2230.5866 -204.6121 -904.85138 734.08175 -443.06669 -2230.5866 0 366500 -2230.5875 -2230.5875 1.1280386 7.3519247 1.3507512 -5.31856 -2230.5875 0 366600 -2230.5876 -2230.5876 2.3987426 4.8031534 -0.13275699 2.5258313 -2230.5876 0 366700 -2230.5876 -2230.5876 4.0453134 7.4884775 4.5492996 0.098162987 -2230.5876 0 366800 -2230.5876 -2230.5876 -1.1342249 -1.8948577 0.92804422 -2.4358613 -2230.5876 0 366900 -2230.5876 -2230.5876 0.16124865 0.053383602 0.48295071 -0.052588365 -2230.5876 0 367000 -2230.5876 -2230.5876 0.0015010651 0.044435203 -0.023236659 -0.016695349 -2230.5876 0 367100 -2230.5876 -2230.5876 0.015315227 -0.090562764 0.11184148 0.024666963 -2230.5876 0 367200 -2230.5876 -2230.5876 -0.0015750473 0.00057223922 -0.0031479598 -0.0021494214 -2230.5876 0 367300 -2230.5876 -2230.5876 -7.0168638e-06 -9.5071073e-05 -2.8321086e-05 0.00010234157 -2230.5876 0 367330 -2230.5876 -2230.5876 3.1736655e-05 -0.00086901534 -4.1773367e-05 0.0010059987 -2230.5876 0 Loop time of 1.24378 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.58659799 -2230.58758178 -2230.58758178 Force two-norm initial, final = 4.11878 4.38989e-06 Force max component initial, final = 2.98224 3.3156e-06 Final line search alpha, max atom move = 1 3.3156e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90844 | 0.90844 | 0.90844 | 0.0 | 73.04 Neigh | 0.17518 | 0.17518 | 0.17518 | 0.0 | 14.08 Comm | 0.050043 | 0.050043 | 0.050043 | 0.0 | 4.02 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.07 Other | | 0.1091 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 Neighbor list builds = 200 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367330 -2230.1399 -2230.1399 647.53901 -968.87044 963.95355 1947.5339 -2230.1399 0 367400 -2230.1539 -2230.1539 -3.1651845 -4.5919901 15.696046 -20.59961 -2230.1539 0 367500 -2230.1541 -2230.1541 -17.119318 -12.079185 -17.983794 -21.294975 -2230.1541 0 367600 -2230.1541 -2230.1541 -8.6269117 -4.9531106 -14.523198 -6.4044261 -2230.1541 0 367700 -2230.1541 -2230.1541 4.6815876 -2.7444873 6.4496332 10.339617 -2230.1541 0 367800 -2230.1541 -2230.1541 -0.12681343 0.52574542 -0.68030297 -0.22588273 -2230.1541 0 367900 -2230.1541 -2230.1541 0.033036797 0.066746014 0.017050406 0.015313973 -2230.1541 0 367940 -2230.1541 -2230.1541 0.01428418 0.041084771 -0.01304983 0.014817599 -2230.1541 0 Loop time of 1.05394 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.13992274 -2230.15413577 -2230.15413577 Force two-norm initial, final = 7.95571 0.000259668 Force max component initial, final = 6.4185 0.000135444 Final line search alpha, max atom move = 1 0.000135444 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66401 | 0.66401 | 0.66401 | 0.0 | 63.00 Neigh | 0.25947 | 0.25947 | 0.25947 | 0.0 | 24.62 Comm | 0.046042 | 0.046042 | 0.046042 | 0.0 | 4.37 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.06 Other | | 0.08369 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 296 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367940 -2229.2953 -2229.2953 1245.5943 -1036.56 1083.6214 3689.7217 -2229.2953 0 368000 -2229.3415 -2229.3415 30.53045 43.135457 9.4518624 39.004032 -2229.3415 0 368100 -2229.3434 -2229.3434 -65.359124 -0.90581797 -175.44056 -19.730991 -2229.3434 0 368200 -2229.3434 -2229.3434 1.1837538 2.1312332 -1.2651983 2.6852266 -2229.3434 0 368300 -2229.3434 -2229.3434 -1.9309815 0.94564844 -1.1463503 -5.5922425 -2229.3434 0 368400 -2229.3435 -2229.3435 -0.19948243 -0.048392276 -0.35118237 -0.19887264 -2229.3435 0 368500 -2229.3435 -2229.3435 0.126014 0.15308454 -0.049603569 0.27456102 -2229.3435 0 368600 -2229.3435 -2229.3435 0.04413113 0.05166914 0.10542913 -0.024704883 -2229.3435 0 368700 -2229.3435 -2229.3435 0.0088032698 0.022161771 0.038769988 -0.034521949 -2229.3435 0 368786 -2229.3435 -2229.3435 -0.1060732 -0.16837075 0.0077306968 -0.15757954 -2229.3435 0 Loop time of 1.40385 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.29528589 -2229.34345107 -2229.34345107 Force two-norm initial, final = 13.3743 0.000781992 Force max component initial, final = 12.1618 0.000555212 Final line search alpha, max atom move = 1 0.000555212 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92983 | 0.92983 | 0.92983 | 0.0 | 66.23 Neigh | 0.29775 | 0.29775 | 0.29775 | 0.0 | 21.21 Comm | 0.059465 | 0.059465 | 0.059465 | 0.0 | 4.24 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.06 Other | | 0.1158 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 328 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368786 -2228.491 -2228.491 1294.8773 274.36277 -71.06667 3681.3357 -2228.491 0 368800 -2228.5283 -2228.5283 -624.59631 -974.25813 -465.18053 -434.35026 -2228.5283 0 368900 -2228.5373 -2228.5373 -2.0170308 17.715031 1.8225249 -25.588649 -2228.5373 0 369000 -2228.5375 -2228.5375 3.8144589 -5.3614915 5.9359362 10.868932 -2228.5375 0 369100 -2228.5375 -2228.5375 0.04280323 -1.7806501 0.64618671 1.2628731 -2228.5375 0 369200 -2228.5375 -2228.5375 -4.4740771 -4.0852631 -6.7819417 -2.5550266 -2228.5375 0 369300 -2228.5375 -2228.5375 0.26041104 -1.1364537 0.99298418 0.92470264 -2228.5375 0 369400 -2228.5375 -2228.5375 -0.0032937401 0.00032387919 -0.0049529528 -0.0052521468 -2228.5375 0 369500 -2228.5375 -2228.5375 -0.00010396096 -0.0049923492 0.0051803291 -0.00049986279 -2228.5375 0 369600 -2228.5375 -2228.5375 -2.7360398e-07 5.3244973e-06 -6.6058972e-06 4.6058801e-07 -2228.5375 0 369700 -2228.5375 -2228.5375 4.9680724e-08 2.4758222e-07 4.03203e-08 -1.3886035e-07 -2228.5375 0 369716 -2228.5375 -2228.5375 4.2661359e-08 -4.7554556e-08 6.0776178e-08 1.1476246e-07 -2228.5375 0 Loop time of 1.56403 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.49101728 -2228.53747144 -2228.53747144 Force two-norm initial, final = 12.4305 4.88222e-10 Force max component initial, final = 12.1371 3.78347e-10 Final line search alpha, max atom move = 1 3.78347e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0363 | 1.0363 | 1.0363 | 0.0 | 66.26 Neigh | 0.33337 | 0.33337 | 0.33337 | 0.0 | 21.31 Comm | 0.065314 | 0.065314 | 0.065314 | 0.0 | 4.18 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.06 Other | | 0.1278 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 374 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369716 -2227.3825 -2227.3825 1735.5185 -844.16231 935.96196 5114.7558 -2227.3825 0 369800 -2227.466 -2227.466 -2.3843957 -241.42666 89.669505 144.60397 -2227.466 0 369900 -2227.4683 -2227.4683 75.164405 23.025057 122.26397 80.20419 -2227.4683 0 370000 -2227.4686 -2227.4686 -0.67499814 -0.22467356 -0.34851169 -1.4518092 -2227.4686 0 370100 -2227.4686 -2227.4686 -2.4832459 -5.9011622 5.3820931 -6.9306684 -2227.4686 0 370200 -2227.4686 -2227.4686 -0.12764689 -0.21110566 -0.19672931 0.024894309 -2227.4686 0 370300 -2227.4686 -2227.4686 0.17655563 0.097053655 0.68307265 -0.2504594 -2227.4686 0 370400 -2227.4686 -2227.4686 -0.036900895 -0.17784979 -0.13295253 0.20009964 -2227.4686 0 370500 -2227.4686 -2227.4686 -0.011140536 -0.014438336 -0.0072588183 -0.011724454 -2227.4686 0 370563 -2227.4686 -2227.4686 -0.005152489 -0.0050761425 -0.0033861518 -0.0069951728 -2227.4686 0 Loop time of 1.51092 on 1 procs for 847 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.38250553 -2227.46861703 -2227.46861703 Force two-norm initial, final = 17.7148 4.08054e-05 Force max component initial, final = 16.8674 2.30671e-05 Final line search alpha, max atom move = 1 2.30671e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93864 | 0.93864 | 0.93864 | 0.0 | 62.12 Neigh | 0.39049 | 0.39049 | 0.39049 | 0.0 | 25.84 Comm | 0.064885 | 0.064885 | 0.064885 | 0.0 | 4.29 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.06 Other | | 0.1159 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 417 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370563 -2226.3262 -2226.3262 1746.8748 -764.47114 847.69931 5157.3962 -2226.3262 0 370600 -2226.4059 -2226.4059 30.526946 143.00736 7.3767219 -58.803242 -2226.4059 0 370700 -2226.4114 -2226.4114 24.031178 136.19391 6.7701393 -70.870519 -2226.4114 0 370800 -2226.4121 -2226.4121 -28.253444 -35.428625 -24.336499 -24.995209 -2226.4121 0 370900 -2226.4122 -2226.4122 -4.1029274 1.6121834 -1.7253623 -12.195603 -2226.4122 0 371000 -2226.4122 -2226.4122 -0.37760759 -2.1138469 2.16611 -1.1850858 -2226.4122 0 371100 -2226.4122 -2226.4122 0.16806516 0.022544871 -0.0051293083 0.48677991 -2226.4122 0 371200 -2226.4122 -2226.4122 -0.075022725 -0.12686299 -0.10730075 0.0090955627 -2226.4122 0 371300 -2226.4122 -2226.4122 -0.010934015 -0.05289298 0.040140191 -0.020049256 -2226.4122 0 371400 -2226.4122 -2226.4122 -0.0020537111 -0.0049988615 -0.014861516 0.013699244 -2226.4122 0 371500 -2226.4122 -2226.4122 -0.00052640508 8.9945959e-05 0.00045437665 -0.0021235379 -2226.4122 0 371600 -2226.4122 -2226.4122 0.00043050559 0.00031997422 0.00057532266 0.0003962199 -2226.4122 0 371700 -2226.4122 -2226.4122 1.3228946e-06 2.0494702e-06 2.3033093e-06 -3.8409583e-07 -2226.4122 0 371764 -2226.4122 -2226.4122 1.2404561e-08 -1.3915358e-08 -4.0095916e-08 9.1224957e-08 -2226.4122 0 Loop time of 1.9121 on 1 procs for 1201 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.32624242 -2226.4121644 -2226.4121644 Force two-norm initial, final = 17.7636 6.32809e-10 Force max component initial, final = 17.0138 3.00929e-10 Final line search alpha, max atom move = 1 3.00929e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3112 | 1.3112 | 1.3112 | 0.0 | 68.57 Neigh | 0.36215 | 0.36215 | 0.36215 | 0.0 | 18.94 Comm | 0.078641 | 0.078641 | 0.078641 | 0.0 | 4.11 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.06 Other | | 0.1587 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 404 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371764 -2225.3839 -2225.3839 1575.9392 -696.9461 725.41001 4699.3536 -2225.3839 0 371800 -2225.4497 -2225.4497 142.23701 -84.570067 684.79803 -173.51694 -2225.4497 0 371900 -2225.4547 -2225.4547 62.859017 65.382643 119.50077 3.6936337 -2225.4547 0 372000 -2225.4549 -2225.4549 -2.833828 -3.1547127 -6.75 1.4032285 -2225.4549 0 372100 -2225.4549 -2225.4549 3.6378693 -1.2951596 6.5599229 5.6488446 -2225.4549 0 372200 -2225.4549 -2225.4549 2.1443886 6.0540272 -1.6889582 2.0680968 -2225.4549 0 372300 -2225.4549 -2225.4549 0.3771526 0.73605622 -1.8221543 2.2175558 -2225.4549 0 372400 -2225.4549 -2225.4549 -0.099874356 0.09247874 -0.17749194 -0.21460987 -2225.4549 0 372500 -2225.4549 -2225.4549 -0.012094864 -0.13057114 -0.015169075 0.10945562 -2225.4549 0 372600 -2225.4549 -2225.4549 0.21890841 0.29869107 -0.23981746 0.59785162 -2225.4549 0 372700 -2225.4549 -2225.4549 -0.11861732 -0.19130238 -0.14360704 -0.020942552 -2225.4549 0 372728 -2225.4549 -2225.4549 0.0726379 0.089345617 -0.0072469438 0.13581503 -2225.4549 0 Loop time of 1.59142 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.38393711 -2225.45491884 -2225.45491884 Force two-norm initial, final = 16.1647 0.000565631 Force max component initial, final = 15.5084 0.000448189 Final line search alpha, max atom move = 1 0.000448189 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0419 | 1.0419 | 1.0419 | 0.0 | 65.47 Neigh | 0.35604 | 0.35604 | 0.35604 | 0.0 | 22.37 Comm | 0.066527 | 0.066527 | 0.066527 | 0.0 | 4.18 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.06 Other | | 0.1258 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 405 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372728 -2224.5908 -2224.5908 1359.5778 -539.75822 600.64066 4017.8509 -2224.5908 0 372800 -2224.6413 -2224.6413 -28.30091 -12.960146 -22.631039 -49.311546 -2224.6413 0 372900 -2224.6426 -2224.6426 -12.943675 -19.130497 -27.419753 7.7192237 -2224.6426 0 373000 -2224.6426 -2224.6426 2.3986287 0.86516788 1.3819319 4.9487862 -2224.6426 0 373100 -2224.6426 -2224.6426 -0.15603064 1.4149305 2.4228843 -4.3059068 -2224.6426 0 373200 -2224.6426 -2224.6426 -0.1225605 -0.12378154 -0.1422632 -0.10163676 -2224.6426 0 373300 -2224.6426 -2224.6426 0.070374267 0.28118442 -0.012390719 -0.057670904 -2224.6426 0 373400 -2224.6426 -2224.6426 0.088131818 -0.11311799 -0.19222335 0.56973679 -2224.6426 0 373500 -2224.6426 -2224.6426 -0.0041336141 -0.030249218 -0.015419152 0.033267527 -2224.6426 0 373600 -2224.6426 -2224.6426 4.8713889e-05 -0.0010828495 0.00043383297 0.00079515821 -2224.6426 0 373700 -2224.6426 -2224.6426 2.2896254e-06 -7.9433693e-06 7.6463089e-06 7.1659368e-06 -2224.6426 0 373800 -2224.6426 -2224.6426 1.2826578e-07 1.9360588e-09 1.3249866e-07 2.5036262e-07 -2224.6426 0 373900 -2224.6426 -2224.6426 -1.0227878e-07 -3.3386648e-08 5.744462e-08 -3.308943e-07 -2224.6426 0 373941 -2224.6426 -2224.6426 -1.0649765e-08 -5.4860567e-09 -1.2481611e-08 -1.3981628e-08 -2224.6426 0 Loop time of 1.8154 on 1 procs for 1213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.59075886 -2224.64259193 -2224.64259193 Force two-norm initial, final = 13.785 1.05363e-10 Force max component initial, final = 13.2638 4.61553e-11 Final line search alpha, max atom move = 1 4.61553e-11 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3157 | 1.3157 | 1.3157 | 0.0 | 72.47 Neigh | 0.27088 | 0.27088 | 0.27088 | 0.0 | 14.92 Comm | 0.071157 | 0.071157 | 0.071157 | 0.0 | 3.92 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.07 Other | | 0.1563 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 309 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373941 -2223.9657 -2223.9657 1062.0917 -453.25759 456.52724 3183.0054 -2223.9657 0 374000 -2223.9976 -2223.9976 -407.94247 -363.99895 -427.49635 -432.33213 -2223.9976 0 374100 -2223.9984 -2223.9984 10.699589 5.8009361 40.029084 -13.731254 -2223.9984 0 374200 -2223.9985 -2223.9985 1.3964167 5.5121694 -6.8722975 5.5493783 -2223.9985 0 374300 -2223.9985 -2223.9985 16.680116 -12.378831 30.598393 31.820787 -2223.9985 0 374400 -2223.9986 -2223.9986 -0.67896823 -0.092303271 -0.16941944 -1.775182 -2223.9986 0 374500 -2223.9986 -2223.9986 -0.15319384 -0.20978165 -0.11784586 -0.13195401 -2223.9986 0 374600 -2223.9986 -2223.9986 -0.10546516 -0.11918445 -0.12685901 -0.070352031 -2223.9986 0 374700 -2223.9986 -2223.9986 -0.0031289404 0.024124744 -0.017425928 -0.016085637 -2223.9986 0 374800 -2223.9986 -2223.9986 -0.0027305281 -0.0036810822 -0.0021719501 -0.0023385521 -2223.9986 0 374900 -2223.9986 -2223.9986 -0.0034868972 -0.018655233 0.0032224063 0.0049721355 -2223.9986 0 375000 -2223.9986 -2223.9986 -1.3581863e-05 -0.00012593484 -0.00013393128 0.00021912053 -2223.9986 0 375069 -2223.9986 -2223.9986 7.66522e-05 7.0116175e-05 7.5638763e-05 8.4201663e-05 -2223.9986 0 Loop time of 1.79034 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.96574224 -2223.9985518 -2223.9985518 Force two-norm initial, final = 10.9236 4.42287e-07 Force max component initial, final = 10.5108 2.78045e-07 Final line search alpha, max atom move = 1 2.78045e-07 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2268 | 1.2268 | 1.2268 | 0.0 | 68.52 Neigh | 0.33975 | 0.33975 | 0.33975 | 0.0 | 18.98 Comm | 0.073457 | 0.073457 | 0.073457 | 0.0 | 4.10 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.06 Other | | 0.149 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 378 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375069 -2223.5149 -2223.5149 764.59833 -348.14306 329.40088 2312.5372 -2223.5149 0 375100 -2223.5308 -2223.5308 -48.828149 -66.985828 -29.01837 -50.48025 -2223.5308 0 375200 -2223.5323 -2223.5323 -1.9852689 -10.280341 -4.3635431 8.6880779 -2223.5323 0 375300 -2223.5323 -2223.5323 -0.88186512 -0.24422749 -0.71112336 -1.6902445 -2223.5323 0 375400 -2223.5323 -2223.5323 -0.22246262 8.1815556 -9.5376149 0.68867149 -2223.5323 0 375500 -2223.5323 -2223.5323 0.52606543 0.57724217 0.15804865 0.84290547 -2223.5323 0 375600 -2223.5323 -2223.5323 0.064862959 0.25072818 -0.036580097 -0.019559204 -2223.5323 0 375646 -2223.5323 -2223.5323 0.0070130276 0.0091126006 0.01740857 -0.0054820876 -2223.5323 0 Loop time of 0.984212 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.51491024 -2223.53228571 -2223.53228571 Force two-norm initial, final = 7.94219 6.79269e-05 Force max component initial, final = 7.63821 5.75089e-05 Final line search alpha, max atom move = 1 5.75089e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6299 | 0.6299 | 0.6299 | 0.0 | 64.00 Neigh | 0.23502 | 0.23502 | 0.23502 | 0.0 | 23.88 Comm | 0.041899 | 0.041899 | 0.041899 | 0.0 | 4.26 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.06 Other | | 0.07665 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 260 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375646 -2223.2421 -2223.2421 457.13599 -190.2481 184.80913 1376.847 -2223.2421 0 375700 -2223.2482 -2223.2482 -9.9714394 2.3699539 -20.678099 -11.606173 -2223.2482 0 375800 -2223.2485 -2223.2485 -0.21298886 -5.2264229 -20.145671 24.733127 -2223.2485 0 375900 -2223.2485 -2223.2485 2.9554098 4.7535828 5.2742599 -1.1616134 -2223.2485 0 376000 -2223.2485 -2223.2485 -0.63513511 0.27832599 0.084006017 -2.2677373 -2223.2485 0 376100 -2223.2485 -2223.2485 0.022585983 0.029682361 0.019756639 0.018318948 -2223.2485 0 376200 -2223.2485 -2223.2485 -0.0088513461 -0.0068355144 -0.0065473253 -0.013171199 -2223.2485 0 376262 -2223.2485 -2223.2485 -0.016834226 -0.02627641 -0.0098434061 -0.014382863 -2223.2485 0 Loop time of 0.943728 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.24211318 -2223.24851295 -2223.24851295 Force two-norm initial, final = 4.71905 0.000105181 Force max component initial, final = 4.54847 8.68155e-05 Final line search alpha, max atom move = 1 8.68155e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65985 | 0.65985 | 0.65985 | 0.0 | 69.92 Neigh | 0.1659 | 0.1659 | 0.1659 | 0.0 | 17.58 Comm | 0.038372 | 0.038372 | 0.038372 | 0.0 | 4.07 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.06 Other | | 0.07889 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 192 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376262 -2223.1471 -2223.1471 147.65472 -87.272648 63.301144 466.93565 -2223.1471 0 376300 -2223.1478 -2223.1478 -24.316113 -36.642578 -13.989151 -22.316611 -2223.1478 0 376400 -2223.1479 -2223.1479 -2.7278136 -1.429218 -5.7132292 -1.0409936 -2223.1479 0 376500 -2223.1479 -2223.1479 1.218977 1.5260365 0.56660124 1.5642933 -2223.1479 0 376600 -2223.1479 -2223.1479 -0.84678945 -0.7609413 -1.2553655 -0.52406157 -2223.1479 0 376700 -2223.1479 -2223.1479 -0.091792742 -0.096409056 -0.1348711 -0.044098071 -2223.1479 0 376800 -2223.1479 -2223.1479 -0.026077766 -0.046028532 -0.021134399 -0.011070369 -2223.1479 0 376900 -2223.1479 -2223.1479 -0.0470652 -0.035804396 -0.035874118 -0.069517086 -2223.1479 0 377000 -2223.1479 -2223.1479 0.016917183 0.01946765 -0.0020787518 0.033362652 -2223.1479 0 377086 -2223.1479 -2223.1479 0.0057435586 0.00092210833 0.0052482246 0.011060343 -2223.1479 0 Loop time of 1.33814 on 1 procs for 824 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 = -2223.14706723 -2223.14786992 -2223.14786992 Force two-norm initial, final = 1.6149 4.45265e-05 Force max component initial, final = 1.5427 3.65421e-05 Final line search alpha, max atom move = 1 3.65421e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0224 | 1.0224 | 1.0224 | 0.0 | 76.40 Neigh | 0.15925 | 0.15925 | 0.15925 | 0.0 | 11.90 Comm | 0.047405 | 0.047405 | 0.047405 | 0.0 | 3.54 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.06 Other | | 0.1081 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377086 -2223.2295 -2223.2295 -127.88185 51.543218 -54.586397 -380.60237 -2223.2295 0 377100 -2223.2299 -2223.2299 6.9130465 1.2704584 -9.5608919 29.029573 -2223.2299 0 377200 -2223.23 -2223.23 1.7507516 1.9426607 0.71639078 2.5932032 -2223.23 0 377300 -2223.23 -2223.23 0.70696674 1.6572541 0.59104381 -0.12739774 -2223.23 0 377381 -2223.23 -2223.23 -0.15969178 -0.1618616 -0.2686653 -0.048548439 -2223.23 0 Loop time of 0.52301 on 1 procs for 295 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 = -2223.22951504 -2223.23001784 -2223.23001784 Force two-norm initial, final = 1.30496 0.00124461 Force max component initial, final = 1.25751 0.000887648 Final line search alpha, max atom move = 1 0.000887648 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32519 | 0.32519 | 0.32519 | 0.0 | 62.18 Neigh | 0.13489 | 0.13489 | 0.13489 | 0.0 | 25.79 Comm | 0.022774 | 0.022774 | 0.022774 | 0.0 | 4.35 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.05 Other | | 0.03981 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 148 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377381 -2223.4894 -2223.4894 -400.69327 198.61986 -168.85281 -1231.8469 -2223.4894 0 377400 -2223.494 -2223.494 -13.48087 -85.45759 87.448949 -42.433968 -2223.494 0 377500 -2223.4946 -2223.4946 -23.106479 8.6806175 -18.607029 -59.393026 -2223.4946 0 377600 -2223.4947 -2223.4947 -2.573862 -1.5756075 -2.8831288 -3.2628498 -2223.4947 0 377700 -2223.4947 -2223.4947 0.61694009 -1.2667922 1.3528801 1.7647324 -2223.4947 0 377800 -2223.4947 -2223.4947 0.37171701 0.34091102 0.80878636 -0.034546358 -2223.4947 0 377900 -2223.4947 -2223.4947 0.058284048 0.13952846 -0.0050947011 0.040418386 -2223.4947 0 378000 -2223.4947 -2223.4947 0.038461069 0.13104822 0.052933368 -0.068598385 -2223.4947 0 378100 -2223.4947 -2223.4947 0.099333123 -0.012362222 0.13706273 0.17329886 -2223.4947 0 378134 -2223.4947 -2223.4947 0.002945376 -0.017363836 0.03035244 -0.0041524764 -2223.4947 0 Loop time of 1.25202 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.48938419 -2223.49468442 -2223.49468442 Force two-norm initial, final = 4.23545 0.000128045 Force max component initial, final = 4.06991 0.000100273 Final line search alpha, max atom move = 1 0.000100273 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86895 | 0.86895 | 0.86895 | 0.0 | 69.40 Neigh | 0.22325 | 0.22325 | 0.22325 | 0.0 | 17.83 Comm | 0.050448 | 0.050448 | 0.050448 | 0.0 | 4.03 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.06 Other | | 0.1084 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 226 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378134 -2223.926 -2223.926 -678.69365 301.84259 -282.91153 -2055.012 -2223.926 0 378200 -2223.9405 -2223.9405 -14.295349 -4.4172473 -33.351799 -5.1170001 -2223.9405 0 378300 -2223.9409 -2223.9409 -3.3865507 13.068136 -31.008919 7.7811306 -2223.9409 0 378400 -2223.9409 -2223.9409 -0.33929073 1.6526856 -2.7344679 0.063910189 -2223.9409 0 378500 -2223.941 -2223.941 -2.7989385 3.1600021 -5.7663053 -5.7905125 -2223.941 0 378600 -2223.941 -2223.941 0.0048215536 0.022015162 -0.019120215 0.011569714 -2223.941 0 378700 -2223.941 -2223.941 -0.028979802 0.0037253406 0.034827475 -0.12549222 -2223.941 0 378743 -2223.941 -2223.941 0.06227437 0.056808525 -0.013852702 0.14386729 -2223.941 0 Loop time of 1.09371 on 1 procs for 609 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.92596328 -2223.94095367 -2223.94095367 Force two-norm initial, final = 7.05108 0.000604367 Force max component initial, final = 6.78891 0.000475282 Final line search alpha, max atom move = 1 0.000475282 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69304 | 0.69304 | 0.69304 | 0.0 | 63.37 Neigh | 0.26654 | 0.26654 | 0.26654 | 0.0 | 24.37 Comm | 0.046468 | 0.046468 | 0.046468 | 0.0 | 4.25 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.05 Other | | 0.08694 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 274 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378743 -2224.5369 -2224.5369 -936.22421 381.32795 -384.03987 -2805.9607 -2224.5369 0 378800 -2224.5643 -2224.5643 221.35626 399.69332 150.4561 113.91935 -2224.5643 0 378900 -2224.5655 -2224.5655 10.870686 20.445997 -7.94858 20.114641 -2224.5655 0 379000 -2224.5656 -2224.5656 -0.93549629 -15.650345 -1.2944335 14.13829 -2224.5656 0 379100 -2224.5657 -2224.5657 -0.6568501 -0.70512273 -0.38523035 -0.88019722 -2224.5657 0 379200 -2224.5657 -2224.5657 0.86204467 0.63846739 0.67122304 1.2764436 -2224.5657 0 379300 -2224.5657 -2224.5657 -0.3099437 0.1538164 -0.60953068 -0.47411682 -2224.5657 0 379400 -2224.5657 -2224.5657 0.039719101 0.049107781 -0.038808225 0.10885775 -2224.5657 0 379500 -2224.5657 -2224.5657 -0.12477939 0.017531651 -0.088715524 -0.30315431 -2224.5657 0 379600 -2224.5657 -2224.5657 0.082299689 0.088768173 0.029170892 0.12896 -2224.5657 0 379700 -2224.5657 -2224.5657 -0.0095730943 -0.036893637 0.019214068 -0.011039714 -2224.5657 0 379800 -2224.5657 -2224.5657 0.00076665831 0.0013222872 0.0028182922 -0.0018406045 -2224.5657 0 379818 -2224.5657 -2224.5657 0.00057793114 0.0028006075 0.0092466778 -0.010313492 -2224.5657 0 Loop time of 1.82025 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.53685133 -2224.56565422 -2224.56565422 Force two-norm initial, final = 9.61487 4.71829e-05 Force max component initial, final = 9.2682 3.40663e-05 Final line search alpha, max atom move = 1 3.40663e-05 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2404 | 1.2404 | 1.2404 | 0.0 | 68.14 Neigh | 0.35052 | 0.35052 | 0.35052 | 0.0 | 19.26 Comm | 0.07351 | 0.07351 | 0.07351 | 0.0 | 4.04 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.07 Other | | 0.1544 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 372 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379818 -2225.315 -2225.315 -1159.6818 490.12796 -479.04705 -3490.1263 -2225.315 0 379900 -2225.3587 -2225.3587 183.41045 155.86468 407.8489 -13.482244 -2225.3587 0 380000 -2225.3604 -2225.3604 4.8709669 4.0037748 3.2916599 7.3174659 -2225.3604 0 380100 -2225.3605 -2225.3605 -0.14058711 -4.3058898 3.1778587 0.70626975 -2225.3605 0 380200 -2225.3605 -2225.3605 -0.6337465 2.1567125 -0.26003075 -3.7979213 -2225.3605 0 380300 -2225.3605 -2225.3605 0.036274411 -0.0085336082 0.057602781 0.05975406 -2225.3605 0 380400 -2225.3605 -2225.3605 0.057150012 -0.018047157 0.031866805 0.15763039 -2225.3605 0 380418 -2225.3605 -2225.3605 0.17536598 0.29987342 0.029850305 0.1963742 -2225.3605 0 Loop time of 1.19435 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.31500357 -2225.3604983 -2225.3604983 Force two-norm initial, final = 11.9667 0.00123368 Force max component initial, final = 11.5254 0.000989933 Final line search alpha, max atom move = 1 0.000989933 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71745 | 0.71745 | 0.71745 | 0.0 | 60.07 Neigh | 0.3312 | 0.3312 | 0.3312 | 0.0 | 27.73 Comm | 0.051899 | 0.051899 | 0.051899 | 0.0 | 4.35 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.06 Other | | 0.093 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 Neighbor list builds = 344 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380418 -2226.2412 -2226.2412 -1364.7209 591.76855 -611.68248 -4074.2488 -2226.2412 0 380500 -2226.303 -2226.303 13.241311 -2.5275132 49.62055 -7.369105 -2226.303 0 380600 -2226.3042 -2226.3042 -6.9556917 -1.0431675 -10.62121 -9.2026982 -2226.3042 0 380700 -2226.3042 -2226.3042 -2.4805254 0.64319371 2.113895 -10.198665 -2226.3042 0 380800 -2226.3042 -2226.3042 2.0218697 0.31819505 0.83512388 4.9122903 -2226.3042 0 380900 -2226.3042 -2226.3042 0.063456278 -0.43293501 0.31532128 0.30798257 -2226.3042 0 381000 -2226.3042 -2226.3042 0.016720632 -0.0095409099 0.090258656 -0.03055585 -2226.3042 0 381011 -2226.3042 -2226.3042 -0.036013331 -0.025386518 -0.052484476 -0.030169 -2226.3042 0 Loop time of 1.21081 on 1 procs for 593 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 = -2226.24123736 -2226.30417971 -2226.30417971 Force two-norm initial, final = 13.9999 0.000229785 Force max component initial, final = 13.4505 0.000173221 Final line search alpha, max atom move = 1 0.000173221 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70782 | 0.70782 | 0.70782 | 0.0 | 58.46 Neigh | 0.35691 | 0.35691 | 0.35691 | 0.0 | 29.48 Comm | 0.052769 | 0.052769 | 0.052769 | 0.0 | 4.36 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.05 Other | | 0.09253 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 362 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381011 -2227.2773 -2227.2773 -1531.1034 640.95027 -720.61246 -4513.6481 -2227.2773 0 381100 -2227.3531 -2227.3531 -199.9784 68.746151 -107.48271 -561.19864 -2227.3531 0 381200 -2227.3542 -2227.3542 -13.139967 -34.964678 -1.8126775 -2.642546 -2227.3542 0 381300 -2227.3542 -2227.3542 1.6393895 7.5330318 -4.0630171 1.4481537 -2227.3542 0 381400 -2227.3543 -2227.3543 -0.10938531 -0.079812801 -0.32338474 0.075041614 -2227.3543 0 381500 -2227.3543 -2227.3543 0.22551083 0.56986749 0.027255137 0.07940986 -2227.3543 0 381548 -2227.3543 -2227.3543 0.15997539 0.19354988 0.19705595 0.089320323 -2227.3543 0 Loop time of 1.08981 on 1 procs for 537 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 = -2227.27732517 -2227.35425775 -2227.35425775 Force two-norm initial, final = 15.5153 0.00159472 Force max component initial, final = 14.8962 0.000650144 Final line search alpha, max atom move = 1 0.000650144 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62656 | 0.62656 | 0.62656 | 0.0 | 57.49 Neigh | 0.33375 | 0.33375 | 0.33375 | 0.0 | 30.62 Comm | 0.048376 | 0.048376 | 0.048376 | 0.0 | 4.44 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.05 Other | | 0.08043 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 346 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381548 -2228.3515 -2228.3515 -1516.5463 718.37755 -791.77968 -4476.2369 -2228.3515 0 381600 -2228.4256 -2228.4256 -129.26217 287.14402 -604.83833 -70.092201 -2228.4256 0 381700 -2228.4301 -2228.4301 -43.426994 -52.339503 -8.5752484 -69.36623 -2228.4301 0 381800 -2228.4303 -2228.4303 -19.349649 -30.820506 -5.7092025 -21.519239 -2228.4303 0 381900 -2228.4303 -2228.4303 -2.9952979 -6.4848507 -1.9704758 -0.53056729 -2228.4303 0 382000 -2228.4303 -2228.4303 -0.77369972 -1.1986775 -0.84961543 -0.2728062 -2228.4303 0 382100 -2228.4303 -2228.4303 1.4085663 -2.9738916 3.4796333 3.7199572 -2228.4303 0 382200 -2228.4303 -2228.4303 -0.12548519 -0.089156741 -0.15182339 -0.13547545 -2228.4303 0 382300 -2228.4303 -2228.4303 0.20003163 0.18265104 0.31667109 0.10077274 -2228.4303 0 382363 -2228.4303 -2228.4303 -0.0047260588 -0.014627992 0.016522669 -0.016072853 -2228.4303 0 Loop time of 1.51238 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.35149056 -2228.43032873 -2228.43032873 Force two-norm initial, final = 15.4765 0.000146228 Force max component initial, final = 14.7675 5.44952e-05 Final line search alpha, max atom move = 1 5.44952e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9293 | 0.9293 | 0.9293 | 0.0 | 61.45 Neigh | 0.40013 | 0.40013 | 0.40013 | 0.0 | 26.46 Comm | 0.065277 | 0.065277 | 0.065277 | 0.0 | 4.32 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.06 Other | | 0.1166 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 429 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382363 -2229.3357 -2229.3357 -1360.3377 754.92173 -825.5402 -4010.3947 -2229.3357 0 382400 -2229.3945 -2229.3945 -389.55708 -490.53126 -90.521871 -587.61812 -2229.3945 0 382500 -2229.3999 -2229.3999 4.8456153 19.321704 4.4582979 -9.2431555 -2229.3999 0 382600 -2229.4001 -2229.4001 -0.22125043 -0.145873 -3.5482576 3.0303793 -2229.4001 0 382700 -2229.4001 -2229.4001 -0.014485671 -1.7474034 -1.5314008 3.2353472 -2229.4001 0 382800 -2229.4001 -2229.4001 1.0728363 0.41694146 2.1460907 0.65547684 -2229.4001 0 382900 -2229.4001 -2229.4001 -0.034346183 0.042519411 0.48381035 -0.62936831 -2229.4001 0 383000 -2229.4001 -2229.4001 0.1184818 0.048238481 0.23910618 0.068100742 -2229.4001 0 383100 -2229.4001 -2229.4001 -0.069474912 0.11358122 -0.2482388 -0.073767155 -2229.4001 0 383179 -2229.4001 -2229.4001 0.0046665933 0.0070429257 0.003671662 0.0032851922 -2229.4001 0 Loop time of 1.47864 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.33573271 -2229.40012134 -2229.40012134 Force two-norm initial, final = 13.997 3.01013e-05 Force max component initial, final = 13.226 2.3216e-05 Final line search alpha, max atom move = 1 2.3216e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94311 | 0.94311 | 0.94311 | 0.0 | 63.78 Neigh | 0.35223 | 0.35223 | 0.35223 | 0.0 | 23.82 Comm | 0.062567 | 0.062567 | 0.062567 | 0.0 | 4.23 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.06 Other | | 0.1197 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 368 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383179 -2230.0508 -2230.0508 -979.71589 746.2782 -812.28426 -2873.1416 -2230.0508 0 383200 -2230.0791 -2230.0791 -84.875749 -60.668853 -148.97037 -44.988028 -2230.0791 0 383300 -2230.0834 -2230.0834 -22.423538 -71.138809 24.636024 -20.767828 -2230.0834 0 383400 -2230.0835 -2230.0835 -0.86264355 -1.3747137 -0.086021445 -1.1271955 -2230.0835 0 383500 -2230.0835 -2230.0835 -2.6674827 -2.2180564 -3.4970176 -2.287374 -2230.0835 0 383600 -2230.0835 -2230.0835 -0.025086127 0.94421473 -0.25911097 -0.76036214 -2230.0835 0 383700 -2230.0835 -2230.0835 0.37136145 4.6799245 -4.8136518 1.2478117 -2230.0835 0 383800 -2230.0835 -2230.0835 -0.019421038 -0.014118769 -0.020659816 -0.023484528 -2230.0835 0 383900 -2230.0835 -2230.0835 -0.0039335035 -0.0023478697 -0.0039957056 -0.0054569351 -2230.0835 0 384000 -2230.0835 -2230.0835 -3.3607901e-05 -0.00016510685 -2.1694911e-05 8.5978058e-05 -2230.0835 0 384072 -2230.0835 -2230.0835 -5.0169275e-06 -6.4002064e-06 -1.0169097e-06 -7.6336664e-06 -2230.0835 0 Loop time of 1.66052 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.05083738 -2230.08351734 -2230.08351734 Force two-norm initial, final = 10.3334 9.8193e-08 Force max component initial, final = 9.47252 2.5169e-08 Final line search alpha, max atom move = 1 2.5169e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0448 | 1.0448 | 1.0448 | 0.0 | 62.92 Neigh | 0.41023 | 0.41023 | 0.41023 | 0.0 | 24.70 Comm | 0.070785 | 0.070785 | 0.070785 | 0.0 | 4.26 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.06 Other | | 0.1336 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 Neighbor list builds = 426 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384072 -2230.288 -2230.288 -302.18698 705.51758 -685.26486 -926.81366 -2230.288 0 384100 -2230.2912 -2230.2912 22.201378 -20.564694 62.823694 24.345134 -2230.2912 0 384200 -2230.2915 -2230.2915 1.9613876 4.2590505 0.6006227 1.0244897 -2230.2915 0 384300 -2230.2915 -2230.2915 0.97091704 -4.6820076 3.8040233 3.7907354 -2230.2915 0 384400 -2230.2916 -2230.2916 1.0373577 0.34500743 1.1484557 1.6186099 -2230.2916 0 384500 -2230.2916 -2230.2916 0.23200168 -0.75162915 0.91452245 0.53311174 -2230.2916 0 384600 -2230.2916 -2230.2916 -0.011144574 0.0072477738 -0.018307744 -0.022373751 -2230.2916 0 384672 -2230.2916 -2230.2916 -0.00059657832 -0.00071925786 0.00017990432 -0.0012503814 -2230.2916 0 Loop time of 1.12036 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.28799636 -2230.29155086 -2230.29155086 Force two-norm initial, final = 4.49967 5.186e-06 Force max component initial, final = 3.05499 4.12164e-06 Final line search alpha, max atom move = 1 4.12164e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72988 | 0.72988 | 0.72988 | 0.0 | 65.15 Neigh | 0.24841 | 0.24841 | 0.24841 | 0.0 | 22.17 Comm | 0.046929 | 0.046929 | 0.046929 | 0.0 | 4.19 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.06 Other | | 0.09431 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48574 ave 48574 max 48574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48574 Ave neighs/atom = 418.741 Neighbor list builds = 248 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384672 -2229.9093 -2229.9093 585.79424 609.82797 -472.63883 1620.1936 -2229.9093 0 384700 -2229.9177 -2229.9177 -11.55094 22.785096 10.617708 -68.055626 -2229.9177 0 384800 -2229.9186 -2229.9186 -45.873936 106.53185 -59.576109 -184.57755 -2229.9186 0 384900 -2229.9187 -2229.9187 -0.54148753 -0.092446773 -0.27677565 -1.2552402 -2229.9187 0 385000 -2229.9187 -2229.9187 0.61470519 0.41680263 1.0471964 0.38011653 -2229.9187 0 385100 -2229.9187 -2229.9187 0.052707424 0.3801473 0.43806736 -0.66009239 -2229.9187 0 385200 -2229.9187 -2229.9187 -0.0032806924 -0.0055379786 0.0033476385 -0.007651737 -2229.9187 0 385300 -2229.9187 -2229.9187 -0.0020453795 -0.0022499488 -0.0033019299 -0.00058425981 -2229.9187 0 385400 -2229.9187 -2229.9187 2.8886423e-06 6.7417031e-05 -7.5263939e-06 -5.122471e-05 -2229.9187 0 385458 -2229.9187 -2229.9187 8.090472e-06 -5.6562513e-05 -8.1671792e-05 0.00016250572 -2229.9187 0 Loop time of 1.29202 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.90927762 -2229.91870226 -2229.91870226 Force two-norm initial, final = 6.01645 6.31032e-07 Force max component initial, final = 5.3402 5.35609e-07 Final line search alpha, max atom move = 1 5.35609e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9051 | 0.9051 | 0.9051 | 0.0 | 70.05 Neigh | 0.22209 | 0.22209 | 0.22209 | 0.0 | 17.19 Comm | 0.05154 | 0.05154 | 0.05154 | 0.0 | 3.99 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.06 Other | | 0.1123 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48574 ave 48574 max 48574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48574 Ave neighs/atom = 418.741 Neighbor list builds = 237 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385458 -2228.9515 -2228.9515 1448.3619 405.24865 -206.38831 4146.2255 -2228.9515 0 385500 -2229.007 -2229.007 48.644583 395.34233 282.09505 -531.50363 -2229.007 0 385600 -2229.0104 -2229.0104 -53.629633 -69.792377 -33.383718 -57.712804 -2229.0104 0 385700 -2229.0106 -2229.0106 -0.30196244 -0.45927973 1.7666833 -2.2132909 -2229.0106 0 385800 -2229.0106 -2229.0106 -0.54656209 -1.7391296 -0.79195013 0.89139349 -2229.0106 0 385900 -2229.0106 -2229.0106 -0.85927774 -1.9684527 0.23260626 -0.84198675 -2229.0106 0 386000 -2229.0106 -2229.0106 0.0029301542 0.11433848 -0.29072919 0.18518118 -2229.0106 0 386100 -2229.0106 -2229.0106 0.045272 0.20520636 -0.098665297 0.029274934 -2229.0106 0 386200 -2229.0106 -2229.0106 0.068107051 0.035251455 -0.10828382 0.27735351 -2229.0106 0 386300 -2229.0106 -2229.0106 -0.0075669609 0.064351151 -0.050954933 -0.036097101 -2229.0106 0 386400 -2229.0106 -2229.0106 0.19580191 0.12656614 0.3449736 0.115866 -2229.0106 0 386500 -2229.0106 -2229.0106 -0.0036541274 0.015103059 0.026045618 -0.052111059 -2229.0106 0 386600 -2229.0106 -2229.0106 -0.00074517067 -0.0061279164 0.012927911 -0.0090355071 -2229.0106 0 386700 -2229.0106 -2229.0106 0.00011690108 0.00037372995 0.00050676281 -0.00052978952 -2229.0106 0 386800 -2229.0106 -2229.0106 -2.336787e-08 4.7684206e-09 2.0062601e-08 -9.4934632e-08 -2229.0106 0 386844 -2229.0106 -2229.0106 1.1777677e-07 1.2942808e-07 1.3567297e-07 8.8229261e-08 -2229.0106 0 Loop time of 2.33728 on 1 procs for 1386 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 = -2228.95153464 -2229.01060268 -2229.01060268 Force two-norm initial, final = 14.0411 1.07993e-09 Force max component initial, final = 13.6676 4.47364e-10 Final line search alpha, max atom move = 1 4.47364e-10 Iterations, force evaluations = 1386 2772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6584 | 1.6584 | 1.6584 | 0.0 | 70.96 Neigh | 0.371 | 0.371 | 0.371 | 0.0 | 15.87 Comm | 0.091277 | 0.091277 | 0.091277 | 0.0 | 3.91 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.01 Modify | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 0.06 Other | | 0.2148 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 366 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386844 -2227.6145 -2227.6145 2121.7003 190.01558 26.207222 6148.8781 -2227.6145 0 386900 -2227.7299 -2227.7299 -31.320604 -59.334484 -41.840056 7.2127293 -2227.7299 0 387000 -2227.7368 -2227.7368 -27.425841 -18.609177 -55.686469 -7.9818786 -2227.7368 0 387100 -2227.7369 -2227.7369 22.096578 10.328235 17.183282 38.778218 -2227.7369 0 387200 -2227.7369 -2227.7369 -0.49539471 -0.70645347 -0.42450582 -0.35522483 -2227.7369 0 387300 -2227.7369 -2227.7369 -0.11574114 -0.46104415 -0.043958369 0.1577791 -2227.7369 0 387400 -2227.7369 -2227.7369 0.036931066 0.22043092 -0.20494533 0.095307605 -2227.7369 0 387500 -2227.7369 -2227.7369 -0.08352238 -0.078532067 -0.078722362 -0.09331271 -2227.7369 0 387600 -2227.7369 -2227.7369 0.08414937 0.36040655 -0.37734108 0.26938264 -2227.7369 0 387700 -2227.7369 -2227.7369 0.0011754107 0.016435914 -0.0080443774 -0.0048653044 -2227.7369 0 387800 -2227.7369 -2227.7369 -0.00081506225 -0.00578126 -0.0044288172 0.0077648905 -2227.7369 0 387900 -2227.7369 -2227.7369 0.0003101178 0.00024920501 0.00017724757 0.00050390083 -2227.7369 0 387988 -2227.7369 -2227.7369 -0.0020679501 0.00025207217 -0.0004223928 -0.0060335296 -2227.7369 0 Loop time of 1.8564 on 1 procs for 1144 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.61450762 -2227.73686893 -2227.73686893 Force two-norm initial, final = 20.7062 2.03647e-05 Force max component initial, final = 20.2748 1.98929e-05 Final line search alpha, max atom move = 1 1.98929e-05 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3041 | 1.3041 | 1.3041 | 0.0 | 70.25 Neigh | 0.31368 | 0.31368 | 0.31368 | 0.0 | 16.90 Comm | 0.074539 | 0.074539 | 0.074539 | 0.0 | 4.02 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.06 Other | | 0.1626 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 317 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387988 -2226.137 -2226.137 2392.1358 -116.79383 159.77581 7133.4255 -2226.137 0 388000 -2226.2667 -2226.2667 -384.79893 -352.69419 -409.82172 -391.88089 -2226.2667 0 388100 -2226.2973 -2226.2973 2.2580565 19.21972 20.568781 -33.014332 -2226.2973 0 388200 -2226.2977 -2226.2977 -15.198936 -6.5481446 -9.5872925 -29.461372 -2226.2977 0 388300 -2226.2978 -2226.2978 0.72244165 0.18187237 1.6222457 0.36320694 -2226.2978 0 388400 -2226.2978 -2226.2978 1.1324982 0.50852006 2.8411267 0.04784766 -2226.2978 0 388500 -2226.2978 -2226.2978 0.093056556 -0.64640133 1.1378763 -0.2123053 -2226.2978 0 388600 -2226.2978 -2226.2978 -0.1315489 -0.12454687 -0.14357519 -0.12652466 -2226.2978 0 388700 -2226.2978 -2226.2978 -0.00073630645 -0.0078908079 0.0002345528 0.0054473357 -2226.2978 0 388754 -2226.2978 -2226.2978 -0.0058082335 -0.00086817571 -0.0013756354 -0.015180889 -2226.2978 0 Loop time of 1.40124 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.13697192 -2226.29776282 -2226.29776282 Force two-norm initial, final = 24.0278 0.000118585 Force max component initial, final = 23.531 5.00733e-05 Final line search alpha, max atom move = 1 5.00733e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88548 | 0.88548 | 0.88548 | 0.0 | 63.19 Neigh | 0.34279 | 0.34279 | 0.34279 | 0.0 | 24.46 Comm | 0.059301 | 0.059301 | 0.059301 | 0.0 | 4.23 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.06 Other | | 0.1126 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 359 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388754 -2224.6827 -2224.6827 2468.3392 -248.4525 236.76393 7416.7062 -2224.6827 0 388800 -2224.8419 -2224.8419 61.514855 71.423391 49.490141 63.631034 -2224.8419 0 388900 -2224.8508 -2224.8508 -8.6288258 -17.229071 -3.9322701 -4.7251364 -2224.8508 0 389000 -2224.851 -2224.851 1.231065 7.8351284 -11.607916 7.465983 -2224.851 0 389100 -2224.8511 -2224.8511 -3.7679356 -4.8508012 6.69871 -13.151716 -2224.8511 0 389200 -2224.8511 -2224.8511 -0.15664558 0.05926345 -1.0780911 0.54889085 -2224.8511 0 389300 -2224.8511 -2224.8511 0.1464581 -0.33000018 0.57017188 0.1992026 -2224.8511 0 389400 -2224.8511 -2224.8511 -0.016150943 -0.040676494 -0.033403178 0.025626842 -2224.8511 0 389442 -2224.8511 -2224.8511 -0.013575553 -0.033755618 0.051834386 -0.058805427 -2224.8511 0 Loop time of 1.40253 on 1 procs for 688 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 = -2224.68272173 -2224.85105623 -2224.85105623 Force two-norm initial, final = 24.9931 0.000285762 Force max component initial, final = 24.4771 0.000194063 Final line search alpha, max atom move = 1 0.000194063 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81536 | 0.81536 | 0.81536 | 0.0 | 58.14 Neigh | 0.41873 | 0.41873 | 0.41873 | 0.0 | 29.86 Comm | 0.062128 | 0.062128 | 0.062128 | 0.0 | 4.43 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.05 Other | | 0.1054 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 432 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389442 -2223.3441 -2223.3441 2329.6943 -365.88557 260.87833 7094.0901 -2223.3441 0 389500 -2223.4895 -2223.4895 31.613878 -372.64403 438.13804 29.347626 -2223.4895 0 389600 -2223.4959 -2223.4959 8.1620866 -70.577237 69.559533 25.503964 -2223.4959 0 389700 -2223.4962 -2223.4962 -2.3330224 -1.4711225 -1.8511032 -3.6768414 -2223.4962 0 389800 -2223.4962 -2223.4962 -0.18631606 -0.65499157 -0.19434062 0.29038401 -2223.4962 0 389900 -2223.4962 -2223.4962 -1.539161 0.63888791 -2.59671 -2.6596608 -2223.4962 0 390000 -2223.4962 -2223.4962 -0.75184029 0.71086671 -1.166218 -1.8001695 -2223.4962 0 390100 -2223.4962 -2223.4962 0.074964339 0.60204238 0.052058589 -0.42920795 -2223.4962 0 390156 -2223.4962 -2223.4962 -0.1560947 -0.1797925 -0.35825351 0.069761905 -2223.4962 0 Loop time of 1.37374 on 1 procs for 714 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 = -2223.34411362 -2223.49620177 -2223.49620177 Force two-norm initial, final = 23.9265 0.00135673 Force max component initial, final = 23.4242 0.00118345 Final line search alpha, max atom move = 1 0.00118345 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82797 | 0.82797 | 0.82797 | 0.0 | 60.27 Neigh | 0.37968 | 0.37968 | 0.37968 | 0.0 | 27.64 Comm | 0.059737 | 0.059737 | 0.059737 | 0.0 | 4.35 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.06 Other | | 0.1054 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 394 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390156 -2222.1658 -2222.1658 2088.7586 -427.61813 236.7086 6457.1853 -2222.1658 0 390200 -2222.2855 -2222.2855 -11.864443 -39.937473 15.812497 -11.468354 -2222.2855 0 390300 -2222.2903 -2222.2903 -2.8258983 127.4245 -24.33437 -111.56782 -2222.2903 0 390400 -2222.2906 -2222.2906 6.7967162 12.787459 -26.226321 33.829011 -2222.2906 0 390500 -2222.2906 -2222.2906 -1.9411091 4.4271354 8.3684092 -18.618872 -2222.2906 0 390600 -2222.2906 -2222.2906 -13.256229 11.81722 -16.58322 -35.002687 -2222.2906 0 390700 -2222.2906 -2222.2906 0.72734378 0.53816092 1.0226873 0.62118309 -2222.2906 0 390800 -2222.2906 -2222.2906 -0.20774264 -0.27191449 -0.29679926 -0.054514155 -2222.2906 0 390900 -2222.2906 -2222.2906 0.12207602 -0.076347612 -0.015865985 0.45844167 -2222.2906 0 391000 -2222.2906 -2222.2906 -0.0021763544 0.11044974 -0.071434227 -0.045544576 -2222.2906 0 391100 -2222.2906 -2222.2906 -0.0068633858 0.086098404 -0.092615165 -0.014073396 -2222.2906 0 391200 -2222.2906 -2222.2906 -0.00043757989 -0.0059722482 -0.0060175464 0.010677055 -2222.2906 0 391244 -2222.2906 -2222.2906 -0.0031053427 -0.017726187 0.0092623996 -0.00085224044 -2222.2906 0 Loop time of 1.96418 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.16582063 -2222.2906117 -2222.2906117 Force two-norm initial, final = 21.7923 6.6843e-05 Force max component initial, final = 21.3318 5.85917e-05 Final line search alpha, max atom move = 1 5.85917e-05 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2773 | 1.2773 | 1.2773 | 0.0 | 65.03 Neigh | 0.44006 | 0.44006 | 0.44006 | 0.0 | 22.40 Comm | 0.081592 | 0.081592 | 0.081592 | 0.0 | 4.15 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.06 Other | | 0.1638 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 448 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391244 -2221.1648 -2221.1648 1786.445 -419.04933 215.41168 5562.9727 -2221.1648 0 391300 -2221.255 -2221.255 -47.67807 9.5337757 -241.19115 88.623168 -2221.255 0 391400 -2221.2583 -2221.2583 8.331785 60.493448 -38.929388 3.4312949 -2221.2583 0 391500 -2221.2584 -2221.2584 -15.854908 -38.462807 1.3979086 -10.499826 -2221.2584 0 391600 -2221.2584 -2221.2584 -1.2038987 -1.8458821 -0.58420964 -1.1816045 -2221.2584 0 391700 -2221.2584 -2221.2584 -1.1228572 -1.461154 1.695711 -3.6031286 -2221.2584 0 391800 -2221.2584 -2221.2584 0.16636946 0.062161971 0.74166007 -0.30471365 -2221.2584 0 391900 -2221.2584 -2221.2584 -0.095821442 0.5640251 -0.22294684 -0.62854258 -2221.2584 0 392000 -2221.2584 -2221.2584 -0.0024205744 -0.00072492557 -0.0030349927 -0.0035018048 -2221.2584 0 392100 -2221.2584 -2221.2584 -0.00068364175 -0.00080342211 -0.0010441522 -0.00020335089 -2221.2584 0 392106 -2221.2584 -2221.2584 -0.0034645076 0.0068012218 -0.013570242 -0.003624502 -2221.2584 0 Loop time of 1.56858 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.16476924 -2221.25840541 -2221.25840541 Force two-norm initial, final = 18.7917 5.17521e-05 Force max component initial, final = 18.3863 4.48676e-05 Final line search alpha, max atom move = 1 4.48676e-05 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98487 | 0.98487 | 0.98487 | 0.0 | 62.79 Neigh | 0.39201 | 0.39201 | 0.39201 | 0.0 | 24.99 Comm | 0.066788 | 0.066788 | 0.066788 | 0.0 | 4.26 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.06 Other | | 0.1238 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 408 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392106 -2220.3392 -2220.3392 1464.5047 -415.92897 199.34518 4610.0978 -2220.3392 0 392200 -2220.4039 -2220.4039 -26.140987 9.9260918 -66.219868 -22.129185 -2220.4039 0 392300 -2220.4043 -2220.4043 4.6499561 -1.4261957 4.1661592 11.209905 -2220.4043 0 392400 -2220.4044 -2220.4044 -0.11861037 0.12824456 -1.1316581 0.64758238 -2220.4044 0 392500 -2220.4044 -2220.4044 5.2823975 5.0678254 -0.45744114 11.236808 -2220.4044 0 392600 -2220.4044 -2220.4044 0.46592745 0.83998338 0.35212608 0.20567289 -2220.4044 0 392700 -2220.4044 -2220.4044 0.0036674392 -0.034885749 -0.010644175 0.056532242 -2220.4044 0 392800 -2220.4044 -2220.4044 0.026050341 0.01246546 0.03012619 0.035559372 -2220.4044 0 392871 -2220.4044 -2220.4044 0.0035245677 0.0035557453 0.0027191344 0.0042988234 -2220.4044 0 Loop time of 1.35599 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.33915581 -2220.40440879 -2220.40440879 Force two-norm initial, final = 15.5972 2.69192e-05 Force max component initial, final = 15.2431 1.42138e-05 Final line search alpha, max atom move = 1 1.42138e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86006 | 0.86006 | 0.86006 | 0.0 | 63.43 Neigh | 0.33101 | 0.33101 | 0.33101 | 0.0 | 24.41 Comm | 0.057388 | 0.057388 | 0.057388 | 0.0 | 4.23 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.06 Other | | 0.1066 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 368 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392871 -2219.6857 -2219.6857 1165.1384 -338.48283 151.28588 3682.6123 -2219.6857 0 392900 -2219.7239 -2219.7239 -97.154107 -243.74992 -116.83758 69.125182 -2219.7239 0 393000 -2219.7274 -2219.7274 -2.5275901 39.63648 -43.674708 -3.5445419 -2219.7274 0 393100 -2219.7275 -2219.7275 -1.1476112 -2.7421723 -0.31387005 -0.38679131 -2219.7275 0 393200 -2219.7275 -2219.7275 -5.0144656 -0.10373756 -12.913082 -2.0265776 -2219.7275 0 393300 -2219.7275 -2219.7275 0.81033548 1.2768104 -0.085718578 1.2399146 -2219.7275 0 393400 -2219.7275 -2219.7275 0.5400762 -0.43697986 2.606101 -0.5488925 -2219.7275 0 393500 -2219.7275 -2219.7275 0.19073607 0.26674345 0.45443131 -0.14896653 -2219.7275 0 393600 -2219.7275 -2219.7275 0.10643263 0.12905333 0.055638615 0.13460595 -2219.7275 0 393700 -2219.7275 -2219.7275 0.13354189 0.16428462 0.094866764 0.14147428 -2219.7275 0 393738 -2219.7275 -2219.7275 0.03366777 0.027267198 0.037734149 0.036001963 -2219.7275 0 Loop time of 1.55424 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.68565176 -2219.72747289 -2219.72747289 Force two-norm initial, final = 12.4586 0.000274327 Force max component initial, final = 12.1807 0.000124842 Final line search alpha, max atom move = 1 0.000124842 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0079 | 1.0079 | 1.0079 | 0.0 | 64.85 Neigh | 0.35174 | 0.35174 | 0.35174 | 0.0 | 22.63 Comm | 0.065182 | 0.065182 | 0.065182 | 0.0 | 4.19 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.06 Other | | 0.1282 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 376 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393738 -2219.2001 -2219.2001 867.82196 -272.45269 135.67015 2740.2484 -2219.2001 0 393800 -2219.2228 -2219.2228 -89.388193 -114.48972 8.9700518 -162.64491 -2219.2228 0 393900 -2219.2235 -2219.2235 -5.7146681 -17.537735 -1.1766447 1.5703757 -2219.2235 0 394000 -2219.2235 -2219.2235 0.26969091 0.45415458 0.47979192 -0.12487377 -2219.2235 0 394100 -2219.2235 -2219.2235 0.1877472 -0.96241415 0.37721349 1.1484422 -2219.2235 0 394200 -2219.2235 -2219.2235 0.012694549 0.028136183 0.014221408 -0.0042739436 -2219.2235 0 394300 -2219.2235 -2219.2235 0.015583035 -0.02752356 0.023791711 0.050480954 -2219.2235 0 394356 -2219.2235 -2219.2235 -0.0011054731 0.0010977597 -0.022855453 0.018441274 -2219.2235 0 Loop time of 1.15434 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.20005715 -2219.22352828 -2219.22352828 Force two-norm initial, final = 9.28063 0.000101015 Force max component initial, final = 9.06624 7.56329e-05 Final line search alpha, max atom move = 1 7.56329e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72184 | 0.72184 | 0.72184 | 0.0 | 62.53 Neigh | 0.28936 | 0.28936 | 0.28936 | 0.0 | 25.07 Comm | 0.049452 | 0.049452 | 0.049452 | 0.0 | 4.28 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.06 Other | | 0.09284 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 298 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394356 -2218.8774 -2218.8774 559.06762 -205.50857 67.961964 1814.7495 -2218.8774 0 394400 -2218.887 -2218.887 88.10561 -170.89286 241.71243 193.49726 -2218.887 0 394500 -2218.8878 -2218.8878 -22.138734 -76.776214 17.215161 -6.8551487 -2218.8878 0 394600 -2218.8878 -2218.8878 0.29980094 0.12287595 -0.197519 0.97404588 -2218.8878 0 394700 -2218.8878 -2218.8878 -0.090305471 -0.044979857 -0.086613267 -0.13932329 -2218.8878 0 394800 -2218.8878 -2218.8878 0.19586611 0.27295716 0.6892196 -0.37457844 -2218.8878 0 394900 -2218.8878 -2218.8878 0.022674161 0.038100282 0.0074431059 0.022479096 -2218.8878 0 395000 -2218.8878 -2218.8878 0.00067842659 -0.0033244949 -0.0040535617 0.0094133364 -2218.8878 0 395005 -2218.8878 -2218.8878 -0.13299055 -0.090470886 -0.27600162 -0.03249916 -2218.8878 0 Loop time of 1.07371 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.87739222 -2218.88784066 -2218.88784066 Force two-norm initial, final = 6.15194 0.000974314 Force max component initial, final = 6.00548 0.00091348 Final line search alpha, max atom move = 1 0.00091348 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74118 | 0.74118 | 0.74118 | 0.0 | 69.03 Neigh | 0.19499 | 0.19499 | 0.19499 | 0.0 | 18.16 Comm | 0.04377 | 0.04377 | 0.04377 | 0.0 | 4.08 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.06 Other | | 0.09293 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 212 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395005 -2218.7138 -2218.7138 315.35401 -55.234409 49.063277 952.23316 -2218.7138 0 395100 -2218.7166 -2218.7166 -7.7478178 -3.6230788 -34.366047 14.745673 -2218.7166 0 395200 -2218.7166 -2218.7166 0.18232421 1.8345413 -0.72365147 -0.56391721 -2218.7166 0 395300 -2218.7166 -2218.7166 0.54338754 -0.19625048 0.74042683 1.0859863 -2218.7166 0 395400 -2218.7166 -2218.7166 -0.086057742 0.0051061038 -0.24337082 -0.019908515 -2218.7166 0 395500 -2218.7166 -2218.7166 -0.020746218 0.14376193 -0.094086635 -0.11191395 -2218.7166 0 395600 -2218.7166 -2218.7166 0.23707566 0.26467862 0.34721885 0.099329504 -2218.7166 0 395700 -2218.7166 -2218.7166 -0.0036845851 -0.087053704 0.034496952 0.041502997 -2218.7166 0 395800 -2218.7166 -2218.7166 -0.010482381 -0.023264439 -0.019608944 0.01142624 -2218.7166 0 395900 -2218.7166 -2218.7166 -0.00062017123 -0.00081950983 -0.00066483998 -0.00037616387 -2218.7166 0 395988 -2218.7166 -2218.7166 -5.0496919e-07 1.0355983e-06 2.4892119e-06 -5.0397178e-06 -2218.7166 0 Loop time of 2.48368 on 1 procs for 983 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 = -2218.71381191 -2218.71662383 -2218.71662383 Force two-norm initial, final = 3.21251 3.72652e-08 Force max component initial, final = 3.15164 1.66802e-08 Final line search alpha, max atom move = 1 1.66802e-08 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8986 | 1.8986 | 1.8986 | 0.0 | 76.44 Neigh | 0.25791 | 0.25791 | 0.25791 | 0.0 | 10.38 Comm | 0.067015 | 0.067015 | 0.067015 | 0.0 | 2.70 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.05 Other | | 0.2588 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 222 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395988 -2218.7082 -2218.7082 4.1392686 -10.67646 -2.106746 25.201012 -2218.7082 0 396000 -2218.7082 -2218.7082 -3.1159321 0.36465339 -7.8652268 -1.8472228 -2218.7082 0 396100 -2218.7082 -2218.7082 0.38453556 0.28633344 0.20771962 0.65955364 -2218.7082 0 396200 -2218.7082 -2218.7082 -0.19806498 -0.41594753 -0.17043505 -0.0078123687 -2218.7082 0 396300 -2218.7082 -2218.7082 0.16692485 0.38529148 -0.043695478 0.15917855 -2218.7082 0 396350 -2218.7082 -2218.7082 0.042380709 0.056509577 0.061289304 0.0093432465 -2218.7082 0 Loop time of 0.829851 on 1 procs for 362 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 = -2218.70822336 -2218.70822926 -2218.70822926 Force two-norm initial, final = 0.0955723 0.000418127 Force max component initial, final = 0.0834154 0.000202868 Final line search alpha, max atom move = 1 0.000202868 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63886 | 0.63886 | 0.63886 | 0.0 | 76.99 Neigh | 0.021513 | 0.021513 | 0.021513 | 0.0 | 2.59 Comm | 0.056724 | 0.056724 | 0.056724 | 0.0 | 6.84 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.05 Other | | 0.1123 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396350 -2218.8603 -2218.8603 -234.33498 103.14673 -21.082694 -785.06897 -2218.8603 0 396400 -2218.8622 -2218.8622 -107.77476 -87.35632 -85.060571 -150.9074 -2218.8622 0 396500 -2218.8623 -2218.8623 -9.1599907 0.40964755 -15.760796 -12.128824 -2218.8623 0 396600 -2218.8624 -2218.8624 0.69176834 0.77270116 0.91654585 0.386058 -2218.8624 0 396700 -2218.8624 -2218.8624 0.083629091 0.041474959 0.05038435 0.15902796 -2218.8624 0 396800 -2218.8624 -2218.8624 -0.081770527 -0.037118375 -0.205569 -0.0026242084 -2218.8624 0 396900 -2218.8624 -2218.8624 -0.11323937 0.11469173 -0.15298124 -0.30142859 -2218.8624 0 397000 -2218.8624 -2218.8624 -0.0039214461 0.0038940196 -0.014082098 -0.0015762596 -2218.8624 0 397034 -2218.8624 -2218.8624 -0.0049049934 -0.0018060011 -0.012898642 -1.0336578e-05 -2218.8624 0 Loop time of 1.69241 on 1 procs for 684 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 = -2218.86026089 -2218.86235169 -2218.86235169 Force two-norm initial, final = 2.66732 5.1223e-05 Force max component initial, final = 2.59858 4.26921e-05 Final line search alpha, max atom move = 1 4.26921e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1939 | 1.1939 | 1.1939 | 0.0 | 70.55 Neigh | 0.26301 | 0.26301 | 0.26301 | 0.0 | 15.54 Comm | 0.062785 | 0.062785 | 0.062785 | 0.0 | 3.71 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.04 Other | | 0.1718 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 217 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397034 -2219.1712 -2219.1712 -499.77627 182.87909 -59.437763 -1622.7701 -2219.1712 0 397100 -2219.1795 -2219.1795 -36.75514 -1.427308 -9.738808 -99.099303 -2219.1795 0 397200 -2219.1801 -2219.1801 -39.271794 -58.092709 -51.560735 -8.1619378 -2219.1801 0 397300 -2219.1802 -2219.1802 -4.388608 1.6840389 -11.505132 -3.3447309 -2219.1802 0 397400 -2219.1802 -2219.1802 1.6987744 13.507139 -6.1333173 -2.2774983 -2219.1802 0 397500 -2219.1802 -2219.1802 -0.68562791 -1.5922361 0.11144225 -0.57608991 -2219.1802 0 397600 -2219.1802 -2219.1802 0.57275471 0.50763786 0.84328141 0.36734484 -2219.1802 0 397700 -2219.1802 -2219.1802 -0.017865223 0.28372536 -0.038724609 -0.29859642 -2219.1802 0 397733 -2219.1802 -2219.1802 -0.1313969 0.012490686 -0.20816407 -0.19851733 -2219.1802 0 Loop time of 2.07515 on 1 procs for 699 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 = -2219.17118957 -2219.18015432 -2219.18015432 Force two-norm initial, final = 5.50069 0.00115404 Force max component initial, final = 5.37104 0.000688896 Final line search alpha, max atom move = 1 0.000688896 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2219 | 1.2219 | 1.2219 | 0.0 | 58.88 Neigh | 0.62365 | 0.62365 | 0.62365 | 0.0 | 30.05 Comm | 0.061832 | 0.061832 | 0.061832 | 0.0 | 2.98 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.04 Other | | 0.1667 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 368 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397733 -2219.6445 -2219.6445 -766.66363 229.67124 -98.927629 -2430.7345 -2219.6445 0 397800 -2219.6645 -2219.6645 11.464536 -209.62562 245.7036 -1.684372 -2219.6645 0 397900 -2219.665 -2219.665 -5.6269728 -12.967288 8.2577169 -12.171347 -2219.665 0 398000 -2219.665 -2219.665 -1.3704398 -1.963968 -1.1215497 -1.0258017 -2219.665 0 398100 -2219.665 -2219.665 0.58020011 -2.5767524 4.1894356 0.12791714 -2219.665 0 398200 -2219.665 -2219.665 0.042161856 0.030525049 -0.00021696024 0.09617748 -2219.665 0 398300 -2219.665 -2219.665 0.3688583 0.33214175 0.77062256 0.0038105982 -2219.665 0 398400 -2219.665 -2219.665 -0.0023815401 -0.020474859 0.020033181 -0.0067029422 -2219.665 0 398500 -2219.665 -2219.665 -0.016245976 -0.021130917 -0.035085252 0.0074782412 -2219.665 0 398600 -2219.665 -2219.665 -0.0032620517 -0.0012396205 -0.0065296987 -0.0020168359 -2219.665 0 398700 -2219.665 -2219.665 -0.0012405826 0.0041099714 -0.0060063996 -0.0018253196 -2219.665 0 398800 -2219.665 -2219.665 -1.9438432e-05 -6.6828858e-05 2.4656618e-05 -1.6143056e-05 -2219.665 0 398863 -2219.665 -2219.665 -5.2625905e-06 -6.1238514e-06 -5.9388355e-06 -3.7250847e-06 -2219.665 0 Loop time of 3.00311 on 1 procs for 1130 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 = -2219.64451308 -2219.66503358 -2219.66503358 Force two-norm initial, final = 8.22571 3.92585e-08 Force max component initial, final = 8.04415 2.02614e-08 Final line search alpha, max atom move = 1 2.02614e-08 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2649 | 2.2649 | 2.2649 | 0.0 | 75.42 Neigh | 0.32926 | 0.32926 | 0.32926 | 0.0 | 10.96 Comm | 0.11802 | 0.11802 | 0.11802 | 0.0 | 3.93 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.04 Other | | 0.2894 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 256 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398863 -2220.285 -2220.285 -1024.2468 274.40401 -131.82918 -3215.3154 -2220.285 0 398900 -2220.3186 -2220.3186 94.911994 97.927877 61.257552 125.55055 -2220.3186 0 399000 -2220.3216 -2220.3216 -65.496358 28.158041 -141.60698 -83.040132 -2220.3216 0 399100 -2220.3217 -2220.3217 15.001598 -13.946178 21.715634 37.235338 -2220.3217 0 399200 -2220.3217 -2220.3217 0.14773067 -2.6756801 2.0360004 1.0828718 -2220.3217 0 399300 -2220.3217 -2220.3217 0.67438108 0.48103585 1.0432096 0.49889778 -2220.3217 0 399400 -2220.3217 -2220.3217 0.57679838 0.036277985 0.57749421 1.1166229 -2220.3217 0 399500 -2220.3217 -2220.3217 -0.1694102 0.044421694 -0.37067116 -0.18198114 -2220.3217 0 399600 -2220.3217 -2220.3217 -0.55786287 -0.62990718 -0.53798941 -0.50569203 -2220.3217 0 399654 -2220.3217 -2220.3217 -0.065849835 -0.056881075 -0.12169954 -0.018968888 -2220.3217 0 Loop time of 2.63638 on 1 procs for 791 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 = -2220.28501933 -2220.32171162 -2220.32171162 Force two-norm initial, final = 10.8721 0.000475246 Force max component initial, final = 10.6384 0.000402563 Final line search alpha, max atom move = 1 0.000402563 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.65 | 1.65 | 1.65 | 0.0 | 62.58 Neigh | 0.70647 | 0.70647 | 0.70647 | 0.0 | 26.80 Comm | 0.065895 | 0.065895 | 0.065895 | 0.0 | 2.50 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.04 Other | | 0.2129 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 380 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399654 -2221.0973 -2221.0973 -1271.5205 327.28855 -172.19092 -3969.6591 -2221.0973 0 399700 -2221.15 -2221.15 -157.50267 -54.940684 -363.2867 -54.280639 -2221.15 0 399800 -2221.1544 -2221.1544 -16.946833 -108.11592 30.642181 26.633238 -2221.1544 0 399900 -2221.1545 -2221.1545 4.6236338 7.2921946 -0.62433881 7.2030456 -2221.1545 0 400000 -2221.1545 -2221.1545 -0.56632868 -0.18750966 -0.60423008 -0.90724632 -2221.1545 0 400100 -2221.1545 -2221.1545 -0.6905641 0.2238724 -0.78645547 -1.5091092 -2221.1545 0 400200 -2221.1545 -2221.1545 -0.19608287 -0.62764987 0.037731355 0.0016699065 -2221.1545 0 400228 -2221.1545 -2221.1545 0.11285885 0.20967702 0.10393009 0.024969427 -2221.1545 0 Loop time of 1.94996 on 1 procs for 574 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 = -2221.09734925 -2221.15451204 -2221.15451204 Force two-norm initial, final = 13.4205 0.00102613 Force max component initial, final = 13.1306 0.000693295 Final line search alpha, max atom move = 1 0.000693295 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1654 | 1.1654 | 1.1654 | 0.0 | 59.76 Neigh | 0.54562 | 0.54562 | 0.54562 | 0.0 | 27.98 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 5.24 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.04 Other | | 0.136 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 382 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400228 -2222.0842 -2222.0842 -1531.0521 328.25415 -213.35033 -4708.0602 -2222.0842 0 400300 -2222.1644 -2222.1644 1.2092317 58.849208 -27.345085 -27.876428 -2222.1644 0 400400 -2222.1658 -2222.1658 -1.7059475 -16.047173 18.297594 -7.3682642 -2222.1658 0 400500 -2222.1659 -2222.1659 -0.65813578 -1.832052 2.2690477 -2.411403 -2222.1659 0 400600 -2222.1659 -2222.1659 4.550435 3.628703 9.0585888 0.96401312 -2222.1659 0 400700 -2222.1659 -2222.1659 -0.20872502 0.16025091 -0.66963208 -0.11679388 -2222.1659 0 400795 -2222.1659 -2222.1659 0.32631866 0.44671592 0.33513178 0.19710829 -2222.1659 0 Loop time of 1.7091 on 1 procs for 567 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 = -2222.08421307 -2222.16585927 -2222.16585927 Force two-norm initial, final = 15.8996 0.00214245 Force max component initial, final = 15.5678 0.00147644 Final line search alpha, max atom move = 1 0.00147644 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0449 | 1.0449 | 1.0449 | 0.0 | 61.14 Neigh | 0.47717 | 0.47717 | 0.47717 | 0.0 | 27.92 Comm | 0.059146 | 0.059146 | 0.059146 | 0.0 | 3.46 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.05 Other | | 0.127 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 352 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400795 -2223.2436 -2223.2436 -1718.0011 361.84917 -203.25224 -5312.6004 -2223.2436 0 400800 -2223.3131 -2223.3131 -1152.3993 -109.68558 -212.47809 -3135.0341 -2223.3131 0 400900 -2223.3496 -2223.3496 226.0898 226.00178 304.15374 148.11389 -2223.3496 0 401000 -2223.3509 -2223.3509 -0.99720305 -3.1896218 -4.5025118 4.7005244 -2223.3509 0 401100 -2223.351 -2223.351 1.1225239 -13.321359 9.7354842 6.9534463 -2223.351 0 401200 -2223.351 -2223.351 -0.79285869 -2.8390283 -0.68042005 1.1408723 -2223.351 0 401300 -2223.351 -2223.351 -0.14725418 -1.2887292 0.61337602 0.23359064 -2223.351 0 401400 -2223.351 -2223.351 -0.044542278 0.27625655 0.067643448 -0.47752684 -2223.351 0 401500 -2223.351 -2223.351 -0.25201386 -0.20650125 -0.24576445 -0.30377588 -2223.351 0 401600 -2223.351 -2223.351 -0.01950243 0.056171159 -0.078238013 -0.036440434 -2223.351 0 401700 -2223.351 -2223.351 -0.0081861209 -0.0083746195 -0.011505361 -0.004678382 -2223.351 0 401800 -2223.351 -2223.351 -0.00029888515 -0.0016108392 0.001163282 -0.00044909825 -2223.351 0 401900 -2223.351 -2223.351 -0.010124806 -0.017947979 -0.0052586591 -0.0071677795 -2223.351 0 402000 -2223.351 -2223.351 -1.8412635e-06 -3.3335769e-05 -1.409754e-05 4.1909518e-05 -2223.351 0 402100 -2223.351 -2223.351 -1.0876599e-08 -4.3320605e-08 -5.7212683e-08 6.790349e-08 -2223.351 0 402125 -2223.351 -2223.351 -2.5558469e-08 -2.4389139e-08 -3.5420095e-08 -1.6866172e-08 -2223.351 0 Loop time of 3.19579 on 1 procs for 1330 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 = -2223.24363558 -2223.35100999 -2223.35100999 Force two-norm initial, final = 17.9366 1.99669e-10 Force max component initial, final = 17.5596 1.17025e-10 Final line search alpha, max atom move = 1 1.17025e-10 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2407 | 2.2407 | 2.2407 | 0.0 | 70.11 Neigh | 0.52711 | 0.52711 | 0.52711 | 0.0 | 16.49 Comm | 0.14889 | 0.14889 | 0.14889 | 0.0 | 4.66 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.01 Modify | 0.0016205 | 0.0016205 | 0.0016205 | 0.0 | 0.05 Other | | 0.2771 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 368 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402125 -2224.5576 -2224.5576 -1916.9372 302.46066 -214.34253 -5838.9297 -2224.5576 0 402200 -2224.6826 -2224.6826 -325.2428 54.75004 -508.36478 -522.11365 -2224.6826 0 402300 -2224.6884 -2224.6884 -30.532886 -30.12453 -33.90221 -27.571918 -2224.6884 0 402400 -2224.6886 -2224.6886 -0.23109299 -4.1542843 0.076728845 3.3842765 -2224.6886 0 402500 -2224.6886 -2224.6886 -15.719207 -16.347558 -13.887351 -16.922713 -2224.6886 0 402600 -2224.6886 -2224.6886 -0.10545928 0.11594251 -0.46183613 0.029515773 -2224.6886 0 402700 -2224.6886 -2224.6886 0.0025138797 0.0085242892 -0.032778409 0.031795759 -2224.6886 0 402800 -2224.6886 -2224.6886 -0.0074541159 -0.01219238 -0.0052271668 -0.0049428009 -2224.6886 0 402900 -2224.6886 -2224.6886 -0.0059883022 0.017288776 0.012596087 -0.04784977 -2224.6886 0 403000 -2224.6886 -2224.6886 -6.999184e-05 -0.00030187372 -0.00085918465 0.00095108285 -2224.6886 0 403100 -2224.6886 -2224.6886 -7.0665876e-07 -8.9372032e-07 -3.7479095e-07 -8.5146503e-07 -2224.6886 0 403176 -2224.6886 -2224.6886 -2.9745698e-09 2.3739654e-08 -2.2679781e-08 -9.9835825e-09 -2224.6886 0 Loop time of 3.72718 on 1 procs for 1051 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 = -2224.55759102 -2224.6885882 -2224.6885882 Force two-norm initial, final = 19.6899 1.97926e-10 Force max component initial, final = 19.2904 7.83839e-11 Final line search alpha, max atom move = 1 7.83839e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5422 | 2.5422 | 2.5422 | 0.0 | 68.21 Neigh | 0.73955 | 0.73955 | 0.73955 | 0.0 | 19.84 Comm | 0.14607 | 0.14607 | 0.14607 | 0.0 | 3.92 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.03 Other | | 0.298 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 399 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403176 -2225.9809 -2225.9809 -2016.7943 213.34391 -194.08065 -6069.6461 -2225.9809 0 403200 -2226.1124 -2226.1124 144.59248 312.0806 128.89066 -7.1938321 -2226.1124 0 403300 -2226.1244 -2226.1244 108.08707 14.182912 165.91558 144.16272 -2226.1244 0 403400 -2226.1265 -2226.1265 21.001782 -2.2556748 -23.637354 88.898374 -2226.1265 0 403500 -2226.1266 -2226.1266 -12.324684 -26.549816 -5.6845201 -4.7397166 -2226.1266 0 403600 -2226.1266 -2226.1266 0.02469743 -0.47798781 0.29493622 0.25714388 -2226.1266 0 403700 -2226.1266 -2226.1266 -0.11748413 -0.26150412 -0.052062364 -0.03888592 -2226.1266 0 403800 -2226.1266 -2226.1266 0.69320935 1.3142382 -0.16345467 0.92884451 -2226.1266 0 403900 -2226.1266 -2226.1266 -0.1952492 -1.2740597 0.26876254 0.41954958 -2226.1266 0 404000 -2226.1266 -2226.1266 0.2830336 0.36412683 0.37410396 0.11087001 -2226.1266 0 404100 -2226.1266 -2226.1266 -0.2159995 -0.12132575 -0.18624747 -0.34042527 -2226.1266 0 404153 -2226.1266 -2226.1266 -0.057634713 -0.073669482 -0.11032909 0.01109443 -2226.1266 0 Loop time of 3.0566 on 1 procs for 977 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 = -2225.98088516 -2226.12660594 -2226.12660594 Force two-norm initial, final = 20.4545 0.000482089 Force max component initial, final = 20.0427 0.000364159 Final line search alpha, max atom move = 1 0.000364159 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9512 | 1.9512 | 1.9512 | 0.0 | 63.83 Neigh | 0.68421 | 0.68421 | 0.68421 | 0.0 | 22.38 Comm | 0.14006 | 0.14006 | 0.14006 | 0.0 | 4.58 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.025941 | 0.025941 | 0.025941 | 0.0 | 0.85 Other | | 0.255 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 458 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404153 -2227.4273 -2227.4273 -2022.7577 62.727239 -150.56144 -5980.4389 -2227.4273 0 404200 -2227.562 -2227.562 -6.4140074 -27.910975 -13.85332 22.522272 -2227.562 0 404300 -2227.5693 -2227.5693 -8.334436 -58.845204 88.757401 -54.915505 -2227.5693 0 404400 -2227.5701 -2227.5701 -5.9383511 25.293957 -31.164211 -11.944799 -2227.5701 0 404500 -2227.5702 -2227.5702 4.1318799 -0.1139248 8.5039332 4.0056313 -2227.5702 0 404600 -2227.5702 -2227.5702 -0.42710972 -0.47634675 0.36172877 -1.1667112 -2227.5702 0 404700 -2227.5703 -2227.5703 0.20203325 -1.4573703 1.3791623 0.6843078 -2227.5703 0 404796 -2227.5703 -2227.5703 0.17311264 -0.10949973 0.28893019 0.33990745 -2227.5703 0 Loop time of 2.00078 on 1 procs for 643 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 = -2227.42725298 -2227.57025274 -2227.57025274 Force two-norm initial, final = 20.1373 0.00154104 Force max component initial, final = 19.7382 0.00112193 Final line search alpha, max atom move = 1 0.00112193 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1838 | 1.1838 | 1.1838 | 0.0 | 59.17 Neigh | 0.58682 | 0.58682 | 0.58682 | 0.0 | 29.33 Comm | 0.077893 | 0.077893 | 0.077893 | 0.0 | 3.89 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.04 Other | | 0.1513 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 476 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404796 -2228.7546 -2228.7546 -1775.0433 -84.815834 12.821837 -5253.136 -2228.7546 0 404800 -2228.7963 -2228.7963 382.48251 3263.9138 3888.2541 -6004.7204 -2228.7963 0 404900 -2228.8662 -2228.8662 11.425739 -19.208017 57.356819 -3.8715856 -2228.8662 0 405000 -2228.8678 -2228.8678 -23.735676 -11.798557 -50.467029 -8.9414415 -2228.8678 0 405100 -2228.8678 -2228.8678 -8.1243304 -14.348216 -4.7534648 -5.2713101 -2228.8678 0 405200 -2228.8678 -2228.8678 1.2422253 3.5106797 3.8087059 -3.5927097 -2228.8678 0 405300 -2228.8678 -2228.8678 -0.39946851 -0.40726617 -0.32781965 -0.46331971 -2228.8678 0 405400 -2228.8678 -2228.8678 -0.19279527 -0.23972032 -0.48725897 0.14859349 -2228.8678 0 405500 -2228.8678 -2228.8678 -0.094620875 -0.71809995 0.80015255 -0.36591522 -2228.8678 0 405600 -2228.8678 -2228.8678 -0.002691336 -0.0041083114 0.0027493359 -0.0067150324 -2228.8678 0 405700 -2228.8678 -2228.8678 -0.0038707241 0.0065701435 -0.0095712346 -0.0086110811 -2228.8678 0 405757 -2228.8678 -2228.8678 0.0063224632 0.014620464 0.00065237672 0.0036945486 -2228.8678 0 Loop time of 2.74405 on 1 procs for 961 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 = -2228.75456606 -2228.86784561 -2228.86784561 Force two-norm initial, final = 17.6921 5.6672e-05 Force max component initial, final = 17.3293 4.82051e-05 Final line search alpha, max atom move = 1 4.82051e-05 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8614 | 1.8614 | 1.8614 | 0.0 | 67.83 Neigh | 0.51968 | 0.51968 | 0.51968 | 0.0 | 18.94 Comm | 0.093752 | 0.093752 | 0.093752 | 0.0 | 3.42 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.04 Other | | 0.2678 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48378 ave 48378 max 48378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48378 Ave neighs/atom = 417.052 Neighbor list builds = 398 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405757 -2229.7632 -2229.7632 -1330.1226 -308.4912 190.64181 -3872.5186 -2229.7632 0 405800 -2229.8199 -2229.8199 -66.745241 -317.89577 148.83732 -31.17727 -2229.8199 0 405900 -2229.8237 -2229.8237 -26.496366 82.054929 -50.37774 -111.16629 -2229.8237 0 406000 -2229.8238 -2229.8238 -1.8572664 -9.1920142 -0.2168585 3.8370735 -2229.8238 0 406100 -2229.8238 -2229.8238 -1.1140719 1.8573667 -3.6836565 -1.5159259 -2229.8238 0 406200 -2229.8238 -2229.8238 -0.2085105 -0.14151372 -0.40386577 -0.080151998 -2229.8238 0 406300 -2229.8238 -2229.8238 -0.0066844474 0.0038735463 -0.088183618 0.064256729 -2229.8238 0 406400 -2229.8238 -2229.8238 0.015048623 0.080473815 -0.052942506 0.01761456 -2229.8238 0 406500 -2229.8238 -2229.8238 0.00078215051 0.0044889625 -0.0034732932 0.0013307822 -2229.8238 0 406600 -2229.8238 -2229.8238 -1.2450476e-06 -4.8819481e-06 5.4757288e-07 5.9923235e-07 -2229.8238 0 406700 -2229.8238 -2229.8238 -5.9036768e-08 -1.6935708e-07 -1.9829121e-08 1.2075897e-08 -2229.8238 0 406746 -2229.8238 -2229.8238 -5.7543518e-08 -1.9503926e-07 -4.0201242e-08 6.2609944e-08 -2229.8238 0 Loop time of 2.58469 on 1 procs for 989 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 = -2229.76319928 -2229.82377507 -2229.82377507 Force two-norm initial, final = 13.097 7.19453e-10 Force max component initial, final = 12.7695 6.42908e-10 Final line search alpha, max atom move = 1 6.42908e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8495 | 1.8495 | 1.8495 | 0.0 | 71.56 Neigh | 0.45577 | 0.45577 | 0.45577 | 0.0 | 17.63 Comm | 0.073685 | 0.073685 | 0.073685 | 0.0 | 2.85 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.04 Other | | 0.2043 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 344 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406746 -2230.2471 -2230.2471 -646.83752 -548.10613 411.21742 -1803.6239 -2230.2471 0 406800 -2230.259 -2230.259 18.176838 38.340646 -16.728992 32.918859 -2230.259 0 406900 -2230.2597 -2230.2597 -22.392237 -17.158829 -20.086833 -29.931048 -2230.2597 0 407000 -2230.2598 -2230.2598 -0.24101246 0.11200156 -0.29021284 -0.54482611 -2230.2598 0 407100 -2230.2598 -2230.2598 0.20399175 0.14277019 0.24056267 0.2286424 -2230.2598 0 407200 -2230.2598 -2230.2598 -0.036548304 -0.058301945 -0.036883093 -0.014459874 -2230.2598 0 407300 -2230.2598 -2230.2598 0.016695691 0.013848638 0.024379151 0.011859284 -2230.2598 0 407400 -2230.2598 -2230.2598 -0.025069059 -0.028920986 -0.03440643 -0.01187976 -2230.2598 0 407500 -2230.2598 -2230.2598 0.00044774595 0.0018410225 -0.00071954707 0.00022176239 -2230.2598 0 407600 -2230.2598 -2230.2598 7.5894816e-07 1.0083504e-06 4.6990793e-07 7.9858619e-07 -2230.2598 0 407601 -2230.2598 -2230.2598 -3.2334697e-07 -8.7761827e-07 -2.7280305e-08 -6.5142327e-08 -2230.2598 0 Loop time of 2.28194 on 1 procs for 855 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 = -2230.24713211 -2230.25975956 -2230.25975956 Force two-norm initial, final = 6.47938 4.33429e-09 Force max component initial, final = 5.94565 2.89277e-09 Final line search alpha, max atom move = 1 2.89277e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6543 | 1.6543 | 1.6543 | 0.0 | 72.49 Neigh | 0.334 | 0.334 | 0.334 | 0.0 | 14.64 Comm | 0.054294 | 0.054294 | 0.054294 | 0.0 | 2.38 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.04 Other | | 0.2383 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 240 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407601 -2230.1111 -2230.1111 176.92069 -768.85101 657.23495 642.37813 -2230.1111 0 407700 -2230.113 -2230.113 -10.479056 -13.513242 11.611832 -29.535759 -2230.113 0 407800 -2230.113 -2230.113 -0.81258191 -1.626557 -0.16113884 -0.65004988 -2230.113 0 407900 -2230.113 -2230.113 0.089351294 -1.0008812 0.56080728 0.70812781 -2230.113 0 407941 -2230.113 -2230.113 0.0041614045 0.072368537 -0.11243382 0.052549492 -2230.113 0 Loop time of 1.29774 on 1 procs for 340 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 = -2230.11109572 -2230.11297608 -2230.11297608 Force two-norm initial, final = 3.97588 0.000528594 Force max component initial, final = 2.53418 0.000370567 Final line search alpha, max atom move = 1 0.000370567 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78326 | 0.78326 | 0.78326 | 0.0 | 60.36 Neigh | 0.3585 | 0.3585 | 0.3585 | 0.0 | 27.62 Comm | 0.071938 | 0.071938 | 0.071938 | 0.0 | 5.54 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.03 Other | | 0.08362 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 180 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407941 -2229.4439 -2229.4439 986.11877 -812.86415 860.13281 2911.0877 -2229.4439 0 408000 -2229.4729 -2229.4729 -68.226099 23.648655 -128.5352 -99.791748 -2229.4729 0 408100 -2229.4741 -2229.4741 -46.567562 -3.8490714 -92.091232 -43.762382 -2229.4741 0 408200 -2229.4741 -2229.4741 2.0888456 3.6465261 -1.7878351 4.4078459 -2229.4741 0 408300 -2229.4741 -2229.4741 -0.019664896 -1.44916 1.5573192 -0.16715387 -2229.4741 0 408400 -2229.4741 -2229.4741 3.1077398 4.1753657 3.494769 1.6530848 -2229.4741 0 408500 -2229.4741 -2229.4741 0.62459408 0.64451344 1.0701218 0.15914705 -2229.4741 0 408600 -2229.4741 -2229.4741 0.098451554 -0.11393794 0.25693126 0.15236134 -2229.4741 0 408700 -2229.4741 -2229.4741 0.043958293 0.10194058 0.087628893 -0.057694594 -2229.4741 0 408800 -2229.4741 -2229.4741 0.2991173 0.4029234 0.20056422 0.29386427 -2229.4741 0 408900 -2229.4741 -2229.4741 0.095525461 0.11306894 0.052574546 0.1209329 -2229.4741 0 409000 -2229.4741 -2229.4741 -0.0090986345 -0.0096332555 -0.019102399 0.0014397512 -2229.4741 0 409100 -2229.4741 -2229.4741 0.0031448053 0.007154986 -0.00095687908 0.0032363089 -2229.4741 0 409200 -2229.4741 -2229.4741 -0.00034642158 5.2667403e-05 -0.00031024414 -0.000781688 -2229.4741 0 409300 -2229.4741 -2229.4741 0.00054244249 0.00034104694 0.00087686789 0.00040941265 -2229.4741 0 409400 -2229.4741 -2229.4741 1.4481413e-05 2.9173038e-06 3.3267736e-06 3.7200161e-05 -2229.4741 0 409430 -2229.4741 -2229.4741 -8.2978459e-09 -1.0674909e-08 3.5950219e-09 -1.7813651e-08 -2229.4741 0 Loop time of 4.02944 on 1 procs for 1489 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 = -2229.44389339 -2229.47413253 -2229.47413253 Force two-norm initial, final = 10.5497 1.39083e-10 Force max component initial, final = 9.59548 5.87138e-11 Final line search alpha, max atom move = 1 5.87138e-11 Iterations, force evaluations = 1489 2978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8119 | 2.8119 | 2.8119 | 0.0 | 69.79 Neigh | 0.76189 | 0.76189 | 0.76189 | 0.0 | 18.91 Comm | 0.16272 | 0.16272 | 0.16272 | 0.0 | 4.04 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.0016649 | 0.0016649 | 0.0016649 | 0.0 | 0.04 Other | | 0.2909 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 404 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409430 -2228.4601 -2228.4601 1500.0757 -903.12044 947.4813 4455.8661 -2228.4601 0 409500 -2228.5252 -2228.5252 4.9118142 -23.663089 20.835837 17.562695 -2228.5252 0 409600 -2228.527 -2228.527 2.4193072 -11.206997 2.0015018 16.463416 -2228.527 0 409700 -2228.527 -2228.527 -0.59314672 0.20080491 -1.3137059 -0.6665392 -2228.527 0 409800 -2228.527 -2228.527 0.40300781 0.12928248 0.31466971 0.76507124 -2228.527 0 409900 -2228.527 -2228.527 -0.71622242 -1.0703019 0.60834193 -1.6867072 -2228.527 0 410000 -2228.527 -2228.527 -0.058324455 -0.08862746 -0.054101163 -0.032244741 -2228.527 0 410046 -2228.527 -2228.527 -0.16382828 -0.25650136 -0.069857153 -0.16512631 -2228.527 0 Loop time of 1.59152 on 1 procs for 616 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.46005917 -2228.52698032 -2228.52698032 Force two-norm initial, final = 15.6078 0.00103282 Force max component initial, final = 14.6902 0.000846036 Final line search alpha, max atom move = 1 0.000846036 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1137 | 1.1137 | 1.1137 | 0.0 | 69.97 Neigh | 0.32502 | 0.32502 | 0.32502 | 0.0 | 20.42 Comm | 0.04816 | 0.04816 | 0.04816 | 0.0 | 3.03 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.04 Other | | 0.1039 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 294 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410046 -2227.6934 -2227.6934 1287.7237 298.67294 -112.96369 3677.462 -2227.6934 0 410100 -2227.7362 -2227.7362 187.86443 523.69752 -280.40038 320.29613 -2227.7362 0 410200 -2227.7385 -2227.7385 13.114281 0.93274935 3.305832 35.104263 -2227.7385 0 410300 -2227.7387 -2227.7387 -14.027878 11.299412 -4.582025 -48.801021 -2227.7387 0 410400 -2227.7387 -2227.7387 1.6669832 0.39743877 3.5380327 1.0654781 -2227.7387 0 410500 -2227.7387 -2227.7387 0.18250045 0.26628085 0.14839918 0.13282131 -2227.7387 0 410563 -2227.7387 -2227.7387 -2.5767986e-05 -0.00014971015 -8.4362883e-05 0.00015676907 -2227.7387 0 Loop time of 1.63451 on 1 procs for 517 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 = -2227.69338971 -2227.73871826 -2227.73871826 Force two-norm initial, final = 12.4235 2.42388e-05 Force max component initial, final = 12.1275 5.30022e-06 Final line search alpha, max atom move = 1 5.30022e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83755 | 0.83755 | 0.83755 | 0.0 | 51.24 Neigh | 0.62596 | 0.62596 | 0.62596 | 0.0 | 38.30 Comm | 0.060047 | 0.060047 | 0.060047 | 0.0 | 3.67 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.04 Other | | 0.1101 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 422 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410563 -2226.5102 -2226.5102 1839.7712 -767.09484 796.83751 5489.571 -2226.5102 0 410600 -2226.6017 -2226.6017 -54.235283 -116.03863 -76.861851 30.194628 -2226.6017 0 410700 -2226.6075 -2226.6075 343.41256 380.33487 11.99726 637.90556 -2226.6075 0 410800 -2226.6079 -2226.6079 -1.4553952 1.6860584 -2.4380537 -3.6141902 -2226.6079 0 410900 -2226.608 -2226.608 1.6540868 10.320014 -4.5737693 -0.78398429 -2226.608 0 411000 -2226.608 -2226.608 -0.43446365 -0.032622513 -0.7468387 -0.52392974 -2226.608 0 411100 -2226.608 -2226.608 -0.083003469 0.096118445 -0.67218467 0.32705582 -2226.608 0 411200 -2226.608 -2226.608 -0.01893929 0.028852661 -0.050724251 -0.034946281 -2226.608 0 411300 -2226.608 -2226.608 0.010221886 0.017748263 0.0099165899 0.0030008046 -2226.608 0 411400 -2226.608 -2226.608 0.00055782822 -0.0024575578 0.0017633534 0.0023676891 -2226.608 0 411500 -2226.608 -2226.608 7.8326321e-05 5.2446602e-05 -1.6038023e-07 0.00018269274 -2226.608 0 411600 -2226.608 -2226.608 9.1395032e-06 1.0956364e-05 1.109156e-05 5.3705857e-06 -2226.608 0 411620 -2226.608 -2226.608 -6.4599558e-05 4.1198421e-06 -5.6391942e-05 -0.00014152657 -2226.608 0 Loop time of 3.25185 on 1 procs for 1057 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.51016461 -2226.60795659 -2226.60795659 Force two-norm initial, final = 18.8406 5.03898e-07 Force max component initial, final = 18.1082 4.66818e-07 Final line search alpha, max atom move = 1 4.66818e-07 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2302 | 2.2302 | 2.2302 | 0.0 | 68.58 Neigh | 0.58744 | 0.58744 | 0.58744 | 0.0 | 18.06 Comm | 0.16213 | 0.16213 | 0.16213 | 0.0 | 4.99 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.04 Other | | 0.2706 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 396 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411620 -2225.4348 -2225.4348 1831.4637 -662.67461 724.0026 5433.0632 -2225.4348 0 411700 -2225.5235 -2225.5235 -68.617243 14.975325 -127.67661 -93.150444 -2225.5235 0 411800 -2225.5268 -2225.5268 2.9825247 2.8098682 0.80625646 5.3314495 -2225.5268 0 411900 -2225.5269 -2225.5269 -0.99271953 -1.8982909 -6.0618949 4.9820272 -2225.5269 0 412000 -2225.5269 -2225.5269 -0.13072533 -0.06882113 -0.012988335 -0.31036652 -2225.5269 0 412100 -2225.5269 -2225.5269 0.24151961 0.056688855 0.64046791 0.027402079 -2225.5269 0 412200 -2225.5269 -2225.5269 0.55293836 0.49676625 1.0227552 0.13929367 -2225.5269 0 412300 -2225.5269 -2225.5269 0.20413142 0.53224957 0.20063299 -0.1204883 -2225.5269 0 412400 -2225.5269 -2225.5269 0.002308632 0.0050101974 -0.00048272132 0.0023984198 -2225.5269 0 412438 -2225.5269 -2225.5269 0.0041418842 -0.01723163 -0.00025691686 0.0299142 -2225.5269 0 Loop time of 2.44126 on 1 procs for 818 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 = -2225.43479209 -2225.52687021 -2225.52687021 Force two-norm initial, final = 18.5653 0.000115162 Force max component initial, final = 17.9284 9.87089e-05 Final line search alpha, max atom move = 1 9.87089e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6708 | 1.6708 | 1.6708 | 0.0 | 68.44 Neigh | 0.48052 | 0.48052 | 0.48052 | 0.0 | 19.68 Comm | 0.07961 | 0.07961 | 0.07961 | 0.0 | 3.26 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.04 Other | | 0.2092 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 322 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412438 -2224.4916 -2224.4916 1595.6521 -633.57806 611.5622 4808.9723 -2224.4916 0 412500 -2224.5633 -2224.5633 -36.586436 -51.334231 -51.377398 -7.0476793 -2224.5633 0 412600 -2224.5649 -2224.5649 -9.7793514 10.659054 -18.582306 -21.414803 -2224.5649 0 412700 -2224.5649 -2224.5649 -9.2430189 -9.3498324 -11.839441 -6.5397831 -2224.5649 0 412800 -2224.565 -2224.565 -0.66518724 -0.084517953 -0.92052147 -0.99052229 -2224.565 0 412900 -2224.565 -2224.565 0.27788184 0.22688211 0.052877684 0.55388572 -2224.565 0 413000 -2224.565 -2224.565 0.01339283 0.01397648 0.027339011 -0.0011370019 -2224.565 0 413100 -2224.565 -2224.565 0.00048859726 -0.022509882 -0.0093135713 0.033289246 -2224.565 0 413200 -2224.565 -2224.565 0.0019089072 0.0033760463 0.0029907669 -0.00064009163 -2224.565 0 413300 -2224.565 -2224.565 5.4141424e-05 3.077579e-05 8.3495962e-05 4.815252e-05 -2224.565 0 413400 -2224.565 -2224.565 1.2655763e-05 9.2582048e-06 1.8511738e-05 1.0197345e-05 -2224.565 0 413470 -2224.565 -2224.565 7.7351866e-07 -3.1175217e-08 1.6551211e-06 6.9661005e-07 -2224.565 0 Loop time of 2.79439 on 1 procs for 1032 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 = -2224.49159646 -2224.56496048 -2224.56496048 Force two-norm initial, final = 16.4476 5.9713e-09 Force max component initial, final = 15.875 5.46539e-09 Final line search alpha, max atom move = 1 5.46539e-09 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0219 | 2.0219 | 2.0219 | 0.0 | 72.35 Neigh | 0.44801 | 0.44801 | 0.44801 | 0.0 | 16.03 Comm | 0.084891 | 0.084891 | 0.084891 | 0.0 | 3.04 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.04 Other | | 0.2383 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 322 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413470 -2223.706 -2223.706 1359.2569 -492.48703 506.72439 4063.5334 -2223.706 0 413500 -2223.7542 -2223.7542 -22.167156 -46.385097 -45.440204 25.323833 -2223.7542 0 413600 -2223.7581 -2223.7581 -33.87843 -76.606432 -2.7541636 -22.274694 -2223.7581 0 413700 -2223.7584 -2223.7584 0.91228975 -2.3440217 8.6237179 -3.542827 -2223.7584 0 413800 -2223.7584 -2223.7584 1.8542409 1.8449708 1.7303278 1.9874241 -2223.7584 0 413900 -2223.7584 -2223.7584 -0.22797663 -0.93787343 1.425211 -1.1712674 -2223.7584 0 414000 -2223.7584 -2223.7584 1.5156615 -0.55153138 0.58235886 4.5161571 -2223.7584 0 414100 -2223.7584 -2223.7584 0.089867555 0.021517003 0.29132067 -0.043235005 -2223.7584 0 414200 -2223.7584 -2223.7584 -0.15095499 -0.15270386 -0.14792157 -0.15223953 -2223.7584 0 414300 -2223.7584 -2223.7584 -0.00096947409 0.00012478158 -0.0030341409 9.3701566e-07 -2223.7584 0 414400 -2223.7584 -2223.7584 0.00059572168 0.00078845146 0.001248832 -0.00025011838 -2223.7584 0 414500 -2223.7584 -2223.7584 0.00015138463 0.00022928282 0.00019582034 2.9050737e-05 -2223.7584 0 414600 -2223.7584 -2223.7584 5.4940265e-07 -1.0930121e-06 1.9743486e-06 7.6687145e-07 -2223.7584 0 414637 -2223.7584 -2223.7584 -1.3786004e-07 1.6256861e-07 -4.1848637e-07 -1.5766236e-07 -2223.7584 0 Loop time of 2.93412 on 1 procs for 1167 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 = -2223.70599085 -2223.75843291 -2223.75843291 Force two-norm initial, final = 13.876 1.59452e-09 Force max component initial, final = 13.4188 1.38232e-09 Final line search alpha, max atom move = 1 1.38232e-09 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1122 | 2.1122 | 2.1122 | 0.0 | 71.99 Neigh | 0.48768 | 0.48768 | 0.48768 | 0.0 | 16.62 Comm | 0.11209 | 0.11209 | 0.11209 | 0.0 | 3.82 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.04 Other | | 0.2205 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 370 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414637 -2223.0908 -2223.0908 1053.6151 -418.45644 383.86366 3195.4382 -2223.0908 0 414700 -2223.1227 -2223.1227 -0.035144017 22.597829 -23.177629 0.47436798 -2223.1227 0 414800 -2223.1234 -2223.1234 -10.821853 -13.11802 -18.685927 -0.66161295 -2223.1234 0 414900 -2223.1235 -2223.1235 -0.73740288 -0.025877596 -0.71101442 -1.4753166 -2223.1235 0 415000 -2223.1235 -2223.1235 0.043708712 -0.12010753 -0.35243973 0.6036734 -2223.1235 0 415100 -2223.1235 -2223.1235 -0.17960939 -0.18333254 0.014294216 -0.36978984 -2223.1235 0 415200 -2223.1235 -2223.1235 -0.29001481 -0.057608997 -0.38900545 -0.42342998 -2223.1235 0 415300 -2223.1235 -2223.1235 -0.0067182704 -0.17729728 0.10007581 0.057066662 -2223.1235 0 415315 -2223.1235 -2223.1235 -0.097335748 0.02982157 -0.12811237 -0.19371644 -2223.1235 0 Loop time of 2.06728 on 1 procs for 678 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.09075573 -2223.12349841 -2223.12349841 Force two-norm initial, final = 10.9191 0.000877236 Force max component initial, final = 10.5553 0.000639886 Final line search alpha, max atom move = 1 0.000639886 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4529 | 1.4529 | 1.4529 | 0.0 | 70.28 Neigh | 0.39243 | 0.39243 | 0.39243 | 0.0 | 18.98 Comm | 0.082253 | 0.082253 | 0.082253 | 0.0 | 3.98 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.04 Other | | 0.1387 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 266 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415315 -2222.6489 -2222.6489 754.26097 -324.31496 277.61786 2309.48 -2222.6489 0 415400 -2222.6657 -2222.6657 84.058408 32.489914 196.13819 23.547117 -2222.6657 0 415500 -2222.6661 -2222.6661 26.605901 17.395537 38.756534 23.665632 -2222.6661 0 415600 -2222.6661 -2222.6661 -0.48553169 -1.1495013 -0.24718532 -0.059908457 -2222.6661 0 415700 -2222.6661 -2222.6661 1.4915059 0.32040242 5.42967 -1.2755546 -2222.6661 0 415800 -2222.6661 -2222.6661 -0.1971729 -0.29816322 -0.097231722 -0.19612376 -2222.6661 0 415851 -2222.6661 -2222.6661 -0.19518948 -0.13182535 -0.037085562 -0.41665753 -2222.6661 0 Loop time of 2.05256 on 1 procs for 536 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 = -2222.64893178 -2222.66606239 -2222.66606239 Force two-norm initial, final = 7.89952 0.00156571 Force max component initial, final = 7.63061 0.00137664 Final line search alpha, max atom move = 1 0.00137664 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.281 | 1.281 | 1.281 | 0.0 | 62.41 Neigh | 0.54364 | 0.54364 | 0.54364 | 0.0 | 26.49 Comm | 0.093381 | 0.093381 | 0.093381 | 0.0 | 4.55 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.03 Other | | 0.1338 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 274 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415851 -2222.3825 -2222.3825 486.85958 -155.78105 169.42264 1446.9371 -2222.3825 0 415900 -2222.3885 -2222.3885 -6.6106119 -19.06768 -8.8815396 8.1173841 -2222.3885 0 416000 -2222.389 -2222.389 -4.288399 -0.68897782 -1.9990188 -10.1772 -2222.389 0 416100 -2222.389 -2222.389 1.1099152 -0.37105481 1.0836148 2.6171857 -2222.389 0 416200 -2222.389 -2222.389 -0.15035835 -0.034510634 -0.50208571 0.085521287 -2222.389 0 416300 -2222.389 -2222.389 0.020350774 0.095067294 -0.04586875 0.011853778 -2222.389 0 416400 -2222.389 -2222.389 -0.037588776 -0.048932863 -0.034816077 -0.029017387 -2222.389 0 416500 -2222.389 -2222.389 -0.17540965 -0.16811393 -0.27607152 -0.082043499 -2222.389 0 416600 -2222.389 -2222.389 0.0020327766 0.0049373996 0.0083134834 -0.0071525531 -2222.389 0 416700 -2222.389 -2222.389 0.00029226933 0.00019221155 0.00056798962 0.00011660681 -2222.389 0 416800 -2222.389 -2222.389 7.1825242e-05 3.886092e-05 -0.00020087878 0.00037749358 -2222.389 0 416900 -2222.389 -2222.389 2.5412467e-06 3.7207214e-06 8.1317774e-06 -4.2287587e-06 -2222.389 0 417000 -2222.389 -2222.389 -1.2370765e-08 -1.3563745e-08 -1.647238e-08 -7.0761701e-09 -2222.389 0 417010 -2222.389 -2222.389 -9.974016e-08 -4.0994956e-08 -2.0125526e-07 -5.6970265e-08 -2222.389 0 Loop time of 2.78848 on 1 procs for 1159 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 = -2222.38253454 -2222.38902112 -2222.38902112 Force two-norm initial, final = 4.92333 7.15146e-10 Force max component initial, final = 4.78157 6.65141e-10 Final line search alpha, max atom move = 1 6.65141e-10 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2299 | 2.2299 | 2.2299 | 0.0 | 79.97 Neigh | 0.25495 | 0.25495 | 0.25495 | 0.0 | 9.14 Comm | 0.091968 | 0.091968 | 0.091968 | 0.0 | 3.30 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.05 Other | | 0.2099 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 228 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417010 -2222.291 -2222.291 164.56959 -66.785577 68.230075 492.26428 -2222.291 0 417100 -2222.2918 -2222.2918 1.9824186 -1.9023807 6.0044388 1.8451976 -2222.2918 0 417200 -2222.2918 -2222.2918 -0.48364039 -0.52462756 -1.7091177 0.78282408 -2222.2918 0 417300 -2222.2918 -2222.2918 -0.12892651 -0.25875609 0.011778664 -0.13980212 -2222.2918 0 417400 -2222.2918 -2222.2918 0.14073452 0.039753759 0.40861235 -0.026162553 -2222.2918 0 417500 -2222.2918 -2222.2918 0.20077298 0.11912727 0.3238442 0.15934748 -2222.2918 0 417600 -2222.2918 -2222.2918 0.045789281 0.036337404 0.060099383 0.040931056 -2222.2918 0 417700 -2222.2918 -2222.2918 0.078555681 -0.0078703318 0.12493563 0.11860175 -2222.2918 0 417800 -2222.2918 -2222.2918 0.021427813 -0.020643216 0.10037584 -0.015449184 -2222.2918 0 417900 -2222.2918 -2222.2918 0.00081423934 -0.00026587184 0.0020262065 0.00068238334 -2222.2918 0 417932 -2222.2918 -2222.2918 0.0095015704 0.011127454 -0.0034379698 0.020815227 -2222.2918 0 Loop time of 1.58619 on 1 procs for 922 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 = -2222.29101498 -2222.29181796 -2222.29181796 Force two-norm initial, final = 1.68651 7.93893e-05 Force max component initial, final = 1.62693 6.87942e-05 Final line search alpha, max atom move = 1 6.87942e-05 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2242 | 1.2242 | 1.2242 | 0.0 | 77.18 Neigh | 0.17443 | 0.17443 | 0.17443 | 0.0 | 11.00 Comm | 0.052552 | 0.052552 | 0.052552 | 0.0 | 3.31 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.06 Other | | 0.1338 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417932 -2222.3732 -2222.3732 -155.96241 39.07664 -68.327238 -438.63664 -2222.3732 0 418000 -2222.3738 -2222.3738 1.0672519 6.7257661 -25.764255 22.240244 -2222.3738 0 418100 -2222.3738 -2222.3738 0.25390542 1.5141341 -2.6966204 1.9442025 -2222.3738 0 418200 -2222.3738 -2222.3738 0.086987176 0.092343108 0.39004442 -0.221426 -2222.3738 0 418300 -2222.3738 -2222.3738 -0.37963747 0.15938449 -0.64264611 -0.65565079 -2222.3738 0 418400 -2222.3738 -2222.3738 -0.0046222097 0.0056551113 -0.0030804461 -0.016441294 -2222.3738 0 418401 -2222.3738 -2222.3738 0.035186252 0.061063487 0.027545099 0.016950171 -2222.3738 0 Loop time of 0.83546 on 1 procs for 469 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 = -2222.37322141 -2222.37378565 -2222.37378565 Force two-norm initial, final = 1.49433 0.000228757 Force max component initial, final = 1.44975 0.000201814 Final line search alpha, max atom move = 1 0.000201814 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57718 | 0.57718 | 0.57718 | 0.0 | 69.09 Neigh | 0.14081 | 0.14081 | 0.14081 | 0.0 | 16.85 Comm | 0.031107 | 0.031107 | 0.031107 | 0.0 | 3.72 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.06 Other | | 0.08578 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 152 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418401 -2222.6298 -2222.6298 -419.60006 184.43592 -150.02051 -1293.2156 -2222.6298 0 418500 -2222.6352 -2222.6352 1.6999143 -2.1142798 -6.1416468 13.355669 -2222.6352 0 418600 -2222.6352 -2222.6352 -16.750106 0.77978731 -17.142236 -33.887868 -2222.6352 0 418700 -2222.6352 -2222.6352 -0.025830838 -0.22029079 0.10919669 0.033601588 -2222.6352 0 418800 -2222.6352 -2222.6352 -0.30238362 -0.39652039 -0.38640059 -0.12422988 -2222.6352 0 418848 -2222.6352 -2222.6352 0.22100673 0.094196806 0.14801202 0.42081137 -2222.6352 0 Loop time of 0.902596 on 1 procs for 447 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 = -2222.6297771 -2222.63523 -2222.63523 Force two-norm initial, final = 4.418 0.00173404 Force max component initial, final = 4.27408 0.00139079 Final line search alpha, max atom move = 1 0.00139079 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58854 | 0.58854 | 0.58854 | 0.0 | 65.21 Neigh | 0.20214 | 0.20214 | 0.20214 | 0.0 | 22.40 Comm | 0.033469 | 0.033469 | 0.033469 | 0.0 | 3.71 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.05 Other | | 0.07793 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 220 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418848 -2223.0611 -2223.0611 -673.86442 282.53701 -239.24581 -2064.8845 -2223.0611 0 418900 -2223.0754 -2223.0754 9.1291079 30.725251 -11.203404 7.8654761 -2223.0754 0 419000 -2223.0761 -2223.0761 0.51196305 3.5466072 -2.7751669 0.76444881 -2223.0761 0 419100 -2223.0761 -2223.0761 0.63900658 0.25154491 1.0938881 0.5715867 -2223.0761 0 419200 -2223.0761 -2223.0761 -0.051715881 0.63494748 -0.094049677 -0.69604545 -2223.0761 0 419300 -2223.0761 -2223.0761 0.37011134 0.2033743 0.4897909 0.41716883 -2223.0761 0 419400 -2223.0761 -2223.0761 0.22918931 0.77588404 0.22100071 -0.30931682 -2223.0761 0 419500 -2223.0761 -2223.0761 -0.25989029 0.2266314 -0.45864261 -0.54765964 -2223.0761 0 419595 -2223.0761 -2223.0761 -0.074019901 -0.15009384 -0.033420884 -0.038544977 -2223.0761 0 Loop time of 1.85467 on 1 procs for 747 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 = -2223.06105429 -2223.07607958 -2223.07607958 Force two-norm initial, final = 7.05765 0.000528 Force max component initial, final = 6.82374 0.000495915 Final line search alpha, max atom move = 1 0.000495915 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2671 | 1.2671 | 1.2671 | 0.0 | 68.32 Neigh | 0.34512 | 0.34512 | 0.34512 | 0.0 | 18.61 Comm | 0.066473 | 0.066473 | 0.066473 | 0.0 | 3.58 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.04 Other | | 0.175 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 274 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419595 -2223.6653 -2223.6653 -948.35218 346.38461 -341.96322 -2849.4779 -2223.6653 0 419600 -2223.684 -2223.684 357.98689 1125.8653 1082.5784 -1134.483 -2223.684 0 419700 -2223.6942 -2223.6942 -26.390315 -7.0460211 -25.944977 -46.179946 -2223.6942 0 419800 -2223.6944 -2223.6944 -6.7611035 -7.007089 -4.8997864 -8.376435 -2223.6944 0 419900 -2223.6944 -2223.6944 0.3270885 -2.0316186 3.3867431 -0.37385902 -2223.6944 0 420000 -2223.6944 -2223.6944 0.1594239 0.02639434 0.15536184 0.29651552 -2223.6944 0 420100 -2223.6944 -2223.6944 -0.2697369 0.077551211 -0.57760794 -0.30915396 -2223.6944 0 420200 -2223.6944 -2223.6944 0.0048420426 -0.0079967928 0.015389839 0.0071330819 -2223.6944 0 420300 -2223.6944 -2223.6944 -0.027368119 -0.042848561 -0.010668522 -0.028587274 -2223.6944 0 420400 -2223.6944 -2223.6944 0.00063199922 -0.00017899703 0.0025847867 -0.00050979199 -2223.6944 0 420443 -2223.6944 -2223.6944 0.0016619375 -0.0030003675 0.003977508 0.0040086718 -2223.6944 0 Loop time of 2.2827 on 1 procs for 848 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 = -2223.6652542 -2223.69441027 -2223.69441027 Force two-norm initial, final = 9.72516 2.12958e-05 Force max component initial, final = 9.41498 1.32452e-05 Final line search alpha, max atom move = 1 1.32452e-05 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6648 | 1.6648 | 1.6648 | 0.0 | 72.93 Neigh | 0.37135 | 0.37135 | 0.37135 | 0.0 | 16.27 Comm | 0.062166 | 0.062166 | 0.062166 | 0.0 | 2.72 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.04 Other | | 0.1832 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 348 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420443 -2224.4395 -2224.4395 -1166.0692 445.17646 -412.3107 -3531.0733 -2224.4395 0 420500 -2224.484 -2224.484 -60.472263 -92.522627 -36.934045 -51.960117 -2224.484 0 420600 -2224.4856 -2224.4856 -4.780229 2.2530423 -17.890761 1.2970312 -2224.4856 0 420700 -2224.4857 -2224.4857 0.072791992 -1.0159326 0.70691522 0.52739334 -2224.4857 0 420800 -2224.4857 -2224.4857 -0.29013587 0.7466524 -0.70136965 -0.91569036 -2224.4857 0 420900 -2224.4857 -2224.4857 1.3537567 3.0201206 1.0760961 -0.034946466 -2224.4857 0 421000 -2224.4857 -2224.4857 0.36471785 0.16937175 1.3394979 -0.41471609 -2224.4857 0 421100 -2224.4857 -2224.4857 0.058162199 0.13458442 -0.0069947218 0.046896895 -2224.4857 0 421200 -2224.4857 -2224.4857 -0.00024248732 -0.00041629225 -4.3328928e-05 -0.0002678408 -2224.4857 0 421300 -2224.4857 -2224.4857 -2.8836964e-07 -2.0062487e-07 -4.2426871e-07 -2.4021535e-07 -2224.4857 0 421397 -2224.4857 -2224.4857 9.0496804e-08 -4.597078e-07 -1.6558325e-07 8.9678146e-07 -2224.4857 0 Loop time of 2.74831 on 1 procs for 954 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 = -2224.43946159 -2224.48572383 -2224.48572383 Force two-norm initial, final = 12.0567 3.43112e-09 Force max component initial, final = 11.6643 2.96242e-09 Final line search alpha, max atom move = 1 2.96242e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7318 | 1.7318 | 1.7318 | 0.0 | 63.01 Neigh | 0.6731 | 0.6731 | 0.6731 | 0.0 | 24.49 Comm | 0.087494 | 0.087494 | 0.087494 | 0.0 | 3.18 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.04 Other | | 0.2546 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 366 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421397 -2225.3699 -2225.3699 -1357.1392 547.65352 -483.11084 -4135.9602 -2225.3699 0 421400 -2225.3744 -2225.3744 438.73706 -1184.7172 220.99258 2279.9358 -2225.3744 0 421500 -2225.4333 -2225.4333 6.0396024 13.606296 5.8663785 -1.353867 -2225.4333 0 421600 -2225.4345 -2225.4345 1.1823531 5.0603539 15.488706 -17.002001 -2225.4345 0 421700 -2225.4346 -2225.4346 -8.2910932 0.30915633 -11.630658 -13.551778 -2225.4346 0 421800 -2225.4347 -2225.4347 -1.7848707 -2.795977 5.1424467 -7.701082 -2225.4347 0 421900 -2225.4347 -2225.4347 0.078954696 0.08101106 0.079418386 0.07643464 -2225.4347 0 422000 -2225.4347 -2225.4347 -0.0029863959 0.028217653 0.039574016 -0.076750856 -2225.4347 0 422100 -2225.4347 -2225.4347 2.5858271e-05 3.0649065e-05 3.265397e-06 4.366035e-05 -2225.4347 0 422200 -2225.4347 -2225.4347 -3.6011429e-07 -3.0912852e-07 -4.6676405e-07 -3.0445029e-07 -2225.4347 0 422219 -2225.4347 -2225.4347 1.0142877e-07 -8.5145666e-07 -1.2805098e-07 1.2837939e-06 -2225.4347 0 Loop time of 2.2409 on 1 procs for 822 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 = -2225.3698994 -2225.43465993 -2225.43465993 Force two-norm initial, final = 14.1322 5.15487e-09 Force max component initial, final = 13.6585 4.2397e-09 Final line search alpha, max atom move = 1 4.2397e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3398 | 1.3398 | 1.3398 | 0.0 | 59.79 Neigh | 0.64456 | 0.64456 | 0.64456 | 0.0 | 28.76 Comm | 0.10542 | 0.10542 | 0.10542 | 0.0 | 4.70 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.04 Other | | 0.15 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 Neighbor list builds = 385 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422219 -2226.4259 -2226.4259 -1547.4251 581.0792 -603.81409 -4619.5405 -2226.4259 0 422300 -2226.5052 -2226.5052 108.51318 132.27194 -105.18349 298.45109 -2226.5052 0 422400 -2226.5074 -2226.5074 6.7263052 -36.84922 53.160867 3.8672687 -2226.5074 0 422500 -2226.5075 -2226.5075 -6.5480487 -28.394141 12.41461 -3.6646157 -2226.5075 0 422600 -2226.5075 -2226.5075 2.0184881 1.8490951 -0.54588949 4.7522588 -2226.5075 0 422700 -2226.5075 -2226.5075 -4.4032454 -7.5290146 -3.8667044 -1.8140173 -2226.5075 0 422800 -2226.5075 -2226.5075 -0.65134521 -0.8317769 -0.40544706 -0.71681166 -2226.5075 0 422900 -2226.5075 -2226.5075 0.11162867 0.12079266 0.095437658 0.1186557 -2226.5075 0 423000 -2226.5075 -2226.5075 -3.5874557e-05 -0.00060079761 0.00085882985 -0.00036565591 -2226.5075 0 423100 -2226.5075 -2226.5075 -1.9980931e-05 -1.4969691e-05 -3.7671737e-05 -7.301365e-06 -2226.5075 0 423200 -2226.5075 -2226.5075 -1.3168611e-06 -1.9787636e-06 -7.1171363e-07 -1.2601061e-06 -2226.5075 0 423209 -2226.5075 -2226.5075 1.797853e-07 1.1598991e-06 -5.4363838e-07 -7.6904773e-08 -2226.5075 0 Loop time of 2.88216 on 1 procs for 990 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 = -2226.42594317 -2226.50749275 -2226.50749275 Force two-norm initial, final = 15.792 4.82378e-09 Force max component initial, final = 15.2503 3.82732e-09 Final line search alpha, max atom move = 1 3.82732e-09 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8385 | 1.8385 | 1.8385 | 0.0 | 63.79 Neigh | 0.71346 | 0.71346 | 0.71346 | 0.0 | 24.75 Comm | 0.11068 | 0.11068 | 0.11068 | 0.0 | 3.84 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.04 Other | | 0.2181 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48472 ave 48472 max 48472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48472 Ave neighs/atom = 417.862 Neighbor list builds = 430 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423209 -2227.5507 -2227.5507 -1614.0312 610.67191 -678.95865 -4773.807 -2227.5507 0 423300 -2227.6367 -2227.6367 -26.211661 3.5466147 -17.850025 -64.331574 -2227.6367 0 423400 -2227.6393 -2227.6393 0.89109901 8.3398732 0.78510558 -6.4516817 -2227.6393 0 423500 -2227.6393 -2227.6393 4.9609946 32.878315 -18.761709 0.76637819 -2227.6393 0 423600 -2227.6393 -2227.6393 -0.17234481 -0.88418702 1.6495581 -1.2824056 -2227.6393 0 423700 -2227.6393 -2227.6393 -0.0066803217 0.028510005 0.0055476524 -0.054098623 -2227.6393 0 423800 -2227.6393 -2227.6393 -0.081563571 -0.028608062 0.13341636 -0.34949901 -2227.6393 0 423900 -2227.6393 -2227.6393 -0.071018237 0.097571664 -0.10882937 -0.201797 -2227.6393 0 423939 -2227.6393 -2227.6393 -0.0022870662 -0.0030374514 -0.0018761699 -0.0019475773 -2227.6393 0 Loop time of 1.86764 on 1 procs for 730 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 = -2227.55070896 -2227.63933498 -2227.63933498 Force two-norm initial, final = 16.348 1.99722e-05 Force max component initial, final = 15.7537 1.00186e-05 Final line search alpha, max atom move = 1 1.00186e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0938 | 1.0938 | 1.0938 | 0.0 | 58.56 Neigh | 0.55505 | 0.55505 | 0.55505 | 0.0 | 29.72 Comm | 0.079409 | 0.079409 | 0.079409 | 0.0 | 4.25 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.05 Other | | 0.1383 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 435 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423939 -2228.6362 -2228.6362 -1508.5816 639.84244 -697.82556 -4467.7618 -2228.6362 0 424000 -2228.7125 -2228.7125 -406.56907 -337.33109 -144.36326 -738.01287 -2228.7125 0 424100 -2228.7151 -2228.7151 -14.783005 -5.2138524 16.155115 -55.290277 -2228.7151 0 424200 -2228.7153 -2228.7153 2.3666982 2.3325954 3.6225975 1.1449016 -2228.7153 0 424300 -2228.7153 -2228.7153 0.23062107 0.1377829 0.5973817 -0.043301399 -2228.7153 0 424400 -2228.7153 -2228.7153 1.977815 -0.29868985 3.1701593 3.0619755 -2228.7153 0 424500 -2228.7153 -2228.7153 -0.15794608 -0.1678288 -0.36452218 0.058512749 -2228.7153 0 424597 -2228.7153 -2228.7153 -0.0018666967 0.014537115 -0.015195614 -0.0049415907 -2228.7153 0 Loop time of 1.83001 on 1 procs for 658 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 = -2228.63620048 -2228.71533642 -2228.71533642 Force two-norm initial, final = 15.362 7.20188e-05 Force max component initial, final = 14.7382 5.01141e-05 Final line search alpha, max atom move = 1 5.01141e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0875 | 1.0875 | 1.0875 | 0.0 | 59.42 Neigh | 0.5206 | 0.5206 | 0.5206 | 0.0 | 28.45 Comm | 0.063877 | 0.063877 | 0.063877 | 0.0 | 3.49 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.04 Other | | 0.1571 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 360 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424597 -2229.5192 -2229.5192 -1239.5407 591.78647 -694.11671 -3616.2919 -2229.5192 0 424600 -2229.5227 -2229.5227 406.57829 -1058.6366 516.22269 1762.1488 -2229.5227 0 424700 -2229.5684 -2229.5684 47.86569 50.084692 51.62181 41.890567 -2229.5684 0 424800 -2229.5698 -2229.5698 -6.7841582 -8.7956803 -6.4748025 -5.0819919 -2229.5698 0 424900 -2229.5699 -2229.5699 -13.577186 -2.2451854 -11.99807 -26.488304 -2229.5699 0 425000 -2229.5699 -2229.5699 -6.0910501 -11.450675 2.562313 -9.3847886 -2229.5699 0 425100 -2229.5699 -2229.5699 0.11031394 0.0037754553 0.55736449 -0.23019812 -2229.5699 0 425200 -2229.5699 -2229.5699 0.042054944 0.1047467 -0.048215033 0.069633169 -2229.5699 0 425267 -2229.5699 -2229.5699 -0.11157375 -0.12070148 -0.083094379 -0.13092539 -2229.5699 0 Loop time of 2.04807 on 1 procs for 670 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 = -2229.51920735 -2229.56993228 -2229.56993228 Force two-norm initial, final = 12.5344 0.000790842 Force max component initial, final = 11.9252 0.000431773 Final line search alpha, max atom move = 1 0.000431773 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2612 | 1.2612 | 1.2612 | 0.0 | 61.58 Neigh | 0.5756 | 0.5756 | 0.5756 | 0.0 | 28.10 Comm | 0.066098 | 0.066098 | 0.066098 | 0.0 | 3.23 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.04 Other | | 0.144 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 Neighbor list builds = 375 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425267 -2229.9949 -2229.9949 -635.86575 550.39723 -582.79552 -1875.199 -2229.9949 0 425300 -2230.0075 -2230.0075 -14.674651 66.866394 -112.21485 1.3245049 -2230.0075 0 425400 -2230.0087 -2230.0087 3.482917 0.55323656 2.3013755 7.5941389 -2230.0087 0 425500 -2230.0087 -2230.0087 -2.6632094 4.734074 -11.170328 -1.5533739 -2230.0087 0 425600 -2230.0087 -2230.0087 0.53224589 0.62731352 0.44999557 0.51942858 -2230.0087 0 425700 -2230.0087 -2230.0087 -0.085050868 0.070466785 -0.037645377 -0.28797401 -2230.0087 0 425800 -2230.0087 -2230.0087 -0.060787288 -0.033345635 -0.07790743 -0.071108799 -2230.0087 0 425900 -2230.0087 -2230.0087 -0.12361882 -0.1141278 -0.07699909 -0.17972958 -2230.0087 0 425919 -2230.0087 -2230.0087 0.090081037 0.0072672531 0.18745978 0.075516073 -2230.0087 0 Loop time of 2.51562 on 1 procs for 652 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 = -2229.99485385 -2230.0087077 -2230.0087077 Force two-norm initial, final = 6.84494 0.000818269 Force max component initial, final = 6.18207 0.000617979 Final line search alpha, max atom move = 1 0.000617979 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4986 | 1.4986 | 1.4986 | 0.0 | 59.57 Neigh | 0.57963 | 0.57963 | 0.57963 | 0.0 | 23.04 Comm | 0.17253 | 0.17253 | 0.17253 | 0.0 | 6.86 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.03 Other | | 0.2639 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 266 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425919 -2229.8884 -2229.8884 205.08323 464.9579 -361.21494 511.50675 -2229.8884 0 426000 -2229.8893 -2229.8893 -1.4450178 -0.5377202 -1.1594287 -2.6379046 -2229.8893 0 426100 -2229.8893 -2229.8893 -0.52576159 -0.054868313 -0.57343805 -0.94897841 -2229.8893 0 426200 -2229.8893 -2229.8893 0.0050845518 0.014971654 -0.27766901 0.27795101 -2229.8893 0 426300 -2229.8893 -2229.8893 -0.00061271894 -0.00019436011 -0.0012323564 -0.00041144034 -2229.8893 0 426400 -2229.8893 -2229.8893 -1.3883023e-05 -2.2753303e-05 2.8998213e-06 -2.1795587e-05 -2229.8893 0 426500 -2229.8893 -2229.8893 -1.291949e-05 -4.7665722e-06 -2.156802e-05 -1.2423878e-05 -2229.8893 0 426585 -2229.8893 -2229.8893 -1.1098585e-08 -6.9806472e-09 -6.284913e-09 -2.0030194e-08 -2229.8893 0 Loop time of 1.2041 on 1 procs for 666 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 = -2229.88837144 -2229.88934228 -2229.88934228 Force two-norm initial, final = 2.59282 1.25783e-10 Force max component initial, final = 1.68609 6.60256e-11 Final line search alpha, max atom move = 1 6.60256e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87758 | 0.87758 | 0.87758 | 0.0 | 72.88 Neigh | 0.17217 | 0.17217 | 0.17217 | 0.0 | 14.30 Comm | 0.042721 | 0.042721 | 0.042721 | 0.0 | 3.55 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.020261 | 0.020261 | 0.020261 | 0.0 | 1.68 Other | | 0.09122 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 174 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426585 -2229.1719 -2229.1719 1073.3852 272.18993 -127.271 3075.2366 -2229.1719 0 426600 -2229.1986 -2229.1986 -318.05667 -616.52986 -596.05805 258.4179 -2229.1986 0 426700 -2229.205 -2229.205 -9.3563665 -3.9122243 -14.980866 -9.1760097 -2229.205 0 426800 -2229.2051 -2229.2051 -4.8225752 -6.7421952 -5.733434 -1.9920964 -2229.2051 0 426900 -2229.2051 -2229.2051 1.1828266 1.0038981 0.93584721 1.6087344 -2229.2051 0 427000 -2229.2051 -2229.2051 2.3105853 5.7698327 0.29099007 0.87093317 -2229.2051 0 427100 -2229.2051 -2229.2051 0.067832275 0.13304459 0.004376779 0.066075452 -2229.2051 0 427200 -2229.2051 -2229.2051 -0.020321603 0.032925647 -0.084252482 -0.009637975 -2229.2051 0 427300 -2229.2051 -2229.2051 0.031939483 0.022424827 0.034010077 0.039383545 -2229.2051 0 427400 -2229.2051 -2229.2051 8.9663328e-05 6.0732325e-05 3.4242606e-05 0.00017401505 -2229.2051 0 427500 -2229.2051 -2229.2051 1.7903542e-05 -5.2888007e-05 7.0290984e-05 3.630765e-05 -2229.2051 0 427600 -2229.2051 -2229.2051 5.4978206e-08 7.8097611e-08 1.5254938e-08 7.1582068e-08 -2229.2051 0 427650 -2229.2051 -2229.2051 1.8519471e-09 -3.1265572e-09 3.9938284e-09 4.6885699e-09 -2229.2051 0 Loop time of 2.09608 on 1 procs for 1065 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 = -2229.17190186 -2229.20508456 -2229.20508456 Force two-norm initial, final = 10.4019 7.52636e-11 Force max component initial, final = 10.1373 1.7028e-11 Final line search alpha, max atom move = 1 1.7028e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5038 | 1.5038 | 1.5038 | 0.0 | 71.74 Neigh | 0.33112 | 0.33112 | 0.33112 | 0.0 | 15.80 Comm | 0.081423 | 0.081423 | 0.081423 | 0.0 | 3.88 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.05 Other | | 0.1783 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 284 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427650 -2228.0019 -2228.0019 1799.9599 67.251105 102.71027 5229.9183 -2228.0019 0 427700 -2228.0896 -2228.0896 56.125907 167.28414 -1.1625772 2.2561529 -2228.0896 0 427800 -2228.0936 -2228.0936 66.917839 131.2129 18.175571 51.365044 -2228.0936 0 427900 -2228.0938 -2228.0938 -39.09746 -19.191057 -71.0924 -27.008925 -2228.0938 0 428000 -2228.0938 -2228.0938 0.9920466 0.096018823 0.99594157 1.8841794 -2228.0938 0 428100 -2228.0938 -2228.0938 -0.1762905 0.71093 0.060735878 -1.3005374 -2228.0938 0 428200 -2228.0938 -2228.0938 -0.32864582 -0.28350705 -0.49247583 -0.20995459 -2228.0938 0 428300 -2228.0938 -2228.0938 -0.089232973 -0.028803361 -0.53996494 0.30106939 -2228.0938 0 428347 -2228.0938 -2228.0938 0.064930123 0.089329684 0.050482539 0.054978146 -2228.0938 0 Loop time of 2.43853 on 1 procs for 697 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 = -2228.00185181 -2228.09377992 -2228.09377992 Force two-norm initial, final = 17.6155 0.000418236 Force max component initial, final = 17.2438 0.000294668 Final line search alpha, max atom move = 1 0.000294668 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4111 | 1.4111 | 1.4111 | 0.0 | 57.87 Neigh | 0.66213 | 0.66213 | 0.66213 | 0.0 | 27.15 Comm | 0.15404 | 0.15404 | 0.15404 | 0.0 | 6.32 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.04 Other | | 0.2102 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 423 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428347 -2226.617 -2226.617 2197.6779 -195.75045 242.79043 6545.9936 -2226.617 0 428400 -2226.7495 -2226.7495 -26.45548 -11.93914 -48.182551 -19.244749 -2226.7495 0 428500 -2226.7544 -2226.7544 113.18108 71.238992 66.297292 202.00697 -2226.7544 0 428600 -2226.7545 -2226.7545 -9.2781255 7.8667537 -23.248557 -12.452573 -2226.7545 0 428700 -2226.7545 -2226.7545 0.034820331 -0.32476943 0.95298721 -0.52375679 -2226.7545 0 428800 -2226.7545 -2226.7545 -0.93282222 -0.27540967 3.6842942 -6.2073512 -2226.7545 0 428900 -2226.7545 -2226.7545 0.067735612 0.16272009 0.017058455 0.023428287 -2226.7545 0 428933 -2226.7545 -2226.7545 -0.058025203 -0.23022897 -0.076670348 0.13282371 -2226.7545 0 Loop time of 1.7897 on 1 procs for 586 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.61701147 -2226.75449356 -2226.75449356 Force two-norm initial, final = 22.0658 0.000925395 Force max component initial, final = 21.5907 0.0007598 Final line search alpha, max atom move = 1 0.0007598 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1629 | 1.1629 | 1.1629 | 0.0 | 64.98 Neigh | 0.43321 | 0.43321 | 0.43321 | 0.0 | 24.21 Comm | 0.068271 | 0.068271 | 0.068271 | 0.0 | 3.81 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.04 Other | | 0.1244 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 362 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428933 -2225.2057 -2225.2057 2372.9085 -284.68614 321.58104 7081.8306 -2225.2057 0 429000 -2225.355 -2225.355 -53.14426 -131.448 -36.635736 8.6509534 -2225.355 0 429100 -2225.3604 -2225.3604 -5.6922898 -2.3431346 -4.2468059 -10.486929 -2225.3604 0 429200 -2225.3605 -2225.3605 -11.566379 1.8736714 -20.192806 -16.380001 -2225.3605 0 429300 -2225.3605 -2225.3605 1.6019051 1.0731546 3.2942832 0.43827763 -2225.3605 0 429400 -2225.3605 -2225.3605 0.050964674 -0.1356336 0.13241613 0.15611149 -2225.3605 0 429500 -2225.3605 -2225.3605 -0.029421932 -0.021521487 -0.0093751667 -0.057369142 -2225.3605 0 429600 -2225.3605 -2225.3605 0.10112067 0.10428165 0.17579221 0.023288137 -2225.3605 0 429700 -2225.3605 -2225.3605 0.020194576 0.017685812 0.0065032564 0.03639466 -2225.3605 0 429800 -2225.3605 -2225.3605 0.01598771 -0.03172817 0.039431306 0.040259994 -2225.3605 0 429900 -2225.3605 -2225.3605 0.02406901 -0.0020987721 -0.011398472 0.085704275 -2225.3605 0 430000 -2225.3605 -2225.3605 0.0024827332 0.003300508 0.0065122384 -0.0023645467 -2225.3605 0 430100 -2225.3605 -2225.3605 3.6803626e-05 -0.00014232369 -0.00015333451 0.00040606908 -2225.3605 0 430200 -2225.3605 -2225.3605 0.0011760913 0.00031545026 0.0021816291 0.0010311944 -2225.3605 0 430300 -2225.3605 -2225.3605 1.5503248e-05 6.4466804e-05 -3.574596e-08 -1.7921314e-05 -2225.3605 0 430349 -2225.3605 -2225.3605 -6.7459247e-06 -1.9753318e-05 -1.5265399e-05 1.4780943e-05 -2225.3605 0 Loop time of 3.74003 on 1 procs for 1416 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 = -2225.20571668 -2225.36047413 -2225.36047413 Force two-norm initial, final = 23.8799 9.91515e-08 Force max component initial, final = 23.3682 6.52203e-08 Final line search alpha, max atom move = 1 6.52203e-08 Iterations, force evaluations = 1416 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6426 | 2.6426 | 2.6426 | 0.0 | 70.66 Neigh | 0.55675 | 0.55675 | 0.55675 | 0.0 | 14.89 Comm | 0.17684 | 0.17684 | 0.17684 | 0.0 | 4.73 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.01 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.04 Other | | 0.3619 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 288 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430349 -2223.8836 -2223.8836 2266.9449 -418.43584 333.45768 6885.813 -2223.8836 0 430400 -2224.0228 -2224.0228 2.166422 -86.942066 69.49545 23.945883 -2224.0228 0 430500 -2224.0283 -2224.0283 10.907685 7.125945 15.502407 10.094704 -2224.0283 0 430600 -2224.0284 -2224.0284 -3.2343225 -3.5219977 4.9823465 -11.163316 -2224.0284 0 430700 -2224.0284 -2224.0284 -3.8166984 -5.0001613 -1.8991217 -4.550812 -2224.0284 0 430800 -2224.0284 -2224.0284 0.011099669 0.44886837 0.24497809 -0.66054745 -2224.0284 0 430900 -2224.0284 -2224.0284 -0.26965495 -0.57207279 -1.0940122 0.85712015 -2224.0284 0 431000 -2224.0284 -2224.0284 0.10303646 0.14695614 0.15184791 0.010305346 -2224.0284 0 431100 -2224.0284 -2224.0284 0.019129606 0.017873187 0.031525517 0.0079901151 -2224.0284 0 431200 -2224.0284 -2224.0284 -0.047001153 -0.035221941 -0.026519188 -0.079262331 -2224.0284 0 431300 -2224.0284 -2224.0284 0.0064264006 0.0077607922 0.036423436 -0.024905026 -2224.0284 0 431400 -2224.0284 -2224.0284 0.0047754792 0.0055462618 0.0013940829 0.007386093 -2224.0284 0 431452 -2224.0284 -2224.0284 0.025816123 0.018474505 0.024240511 0.034733352 -2224.0284 0 Loop time of 2.03053 on 1 procs for 1103 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 = -2223.88361927 -2224.02844115 -2224.02844115 Force two-norm initial, final = 23.2474 0.00015303 Force max component initial, final = 22.7324 0.000114662 Final line search alpha, max atom move = 1 0.000114662 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3484 | 1.3484 | 1.3484 | 0.0 | 66.41 Neigh | 0.42313 | 0.42313 | 0.42313 | 0.0 | 20.84 Comm | 0.09471 | 0.09471 | 0.09471 | 0.0 | 4.66 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.02 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.06 Other | | 0.1627 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 414 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431452 -2222.707 -2222.707 2075.7888 -458.89116 305.15124 6381.1063 -2222.707 0 431500 -2222.8237 -2222.8237 212.07623 242.00888 429.47512 -35.255302 -2222.8237 0 431600 -2222.8285 -2222.8285 11.861821 1.9612072 23.060139 10.564115 -2222.8285 0 431700 -2222.8287 -2222.8287 -8.3621274 26.177045 -2.4353623 -48.828065 -2222.8287 0 431800 -2222.8287 -2222.8287 12.324605 -15.351922 -24.353782 76.67952 -2222.8287 0 431900 -2222.8287 -2222.8287 1.9046443 2.9129288 1.7248403 1.0761638 -2222.8287 0 432000 -2222.8287 -2222.8287 0.00042648827 0.013023763 -0.010366748 -0.0013775507 -2222.8287 0 432100 -2222.8287 -2222.8287 2.994008e-07 -1.6802481e-06 3.8069502e-06 -1.2284997e-06 -2222.8287 0 432173 -2222.8287 -2222.8287 1.7324828e-07 5.2387222e-08 -2.7825592e-07 7.4561353e-07 -2222.8287 0 Loop time of 1.57678 on 1 procs for 721 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 = -2222.7069574 -2222.82868599 -2222.82868599 Force two-norm initial, final = 21.5497 3.23465e-09 Force max component initial, final = 21.0763 2.46263e-09 Final line search alpha, max atom move = 1 2.46263e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95748 | 0.95748 | 0.95748 | 0.0 | 60.72 Neigh | 0.41348 | 0.41348 | 0.41348 | 0.0 | 26.22 Comm | 0.073393 | 0.073393 | 0.073393 | 0.0 | 4.65 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.05 Other | | 0.1315 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 374 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432173 -2221.7002 -2221.7002 1780.9384 -455.17707 296.31838 5501.6739 -2221.7002 0 432200 -2221.7826 -2221.7826 -295.43243 -793.90943 233.70738 -326.09522 -2221.7826 0 432300 -2221.7922 -2221.7922 -7.7033529 -5.3250049 16.173724 -33.958777 -2221.7922 0 432400 -2221.7931 -2221.7931 -2.845751 -4.431184 -4.3736838 0.26761471 -2221.7931 0 432500 -2221.7931 -2221.7931 -3.3416608 -3.7419299 0.51157452 -6.7946269 -2221.7931 0 432600 -2221.7931 -2221.7931 -0.28982032 0.89926844 -1.6064051 -0.16232427 -2221.7931 0 432700 -2221.7931 -2221.7931 -0.57512031 -0.5719671 -0.48969343 -0.66370041 -2221.7931 0 432800 -2221.7931 -2221.7931 -0.026494568 -0.050447574 0.015160986 -0.044197117 -2221.7931 0 432900 -2221.7931 -2221.7931 -0.0026774412 0.080599098 -0.028835935 -0.059795486 -2221.7931 0 432984 -2221.7931 -2221.7931 0.00037148046 0.00049952985 -0.00014888043 0.00076379197 -2221.7931 0 Loop time of 1.68765 on 1 procs for 811 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 = -2221.70019576 -2221.7931485 -2221.7931485 Force two-norm initial, final = 18.609 4.75134e-06 Force max component initial, final = 18.1798 2.52385e-06 Final line search alpha, max atom move = 1 2.52385e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1116 | 1.1116 | 1.1116 | 0.0 | 65.87 Neigh | 0.37672 | 0.37672 | 0.37672 | 0.0 | 22.32 Comm | 0.066542 | 0.066542 | 0.066542 | 0.0 | 3.94 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.05 Other | | 0.1317 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 402 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432984 -2220.8685 -2220.8685 1482.2967 -425.01211 259.93442 4611.9677 -2220.8685 0 433000 -2220.9237 -2220.9237 -2219.8763 -2210.1366 -1731.462 -2718.0304 -2220.9237 0 433100 -2220.9329 -2220.9329 -40.059607 60.637328 -212.99569 32.179538 -2220.9329 0 433200 -2220.9338 -2220.9338 1.1788878 3.1824258 0.8498108 -0.49557318 -2220.9338 0 433300 -2220.9338 -2220.9338 0.61179231 0.92181397 1.3152792 -0.40171625 -2220.9338 0 433400 -2220.9338 -2220.9338 -0.18700342 -0.47190427 0.18502938 -0.27413538 -2220.9338 0 433500 -2220.9338 -2220.9338 0.325425 0.22249422 1.4894983 -0.73571755 -2220.9338 0 433600 -2220.9338 -2220.9338 -0.0014772657 -0.026385784 0.0079526518 0.014001335 -2220.9338 0 433700 -2220.9338 -2220.9338 7.8911407e-05 2.8059873e-06 0.00022279702 1.113121e-05 -2220.9338 0 433800 -2220.9338 -2220.9338 5.9903331e-08 4.3322716e-08 6.4967328e-08 7.1419948e-08 -2220.9338 0 433900 -2220.9338 -2220.9338 -2.6580234e-08 6.3756402e-08 -6.8639309e-08 -7.4857793e-08 -2220.9338 0 433901 -2220.9338 -2220.9338 2.5067681e-07 3.8099681e-07 7.7978746e-08 2.9305489e-07 -2220.9338 0 Loop time of 1.89424 on 1 procs for 917 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 = -2220.86853247 -2220.93379149 -2220.93379149 Force two-norm initial, final = 15.6134 1.61441e-09 Force max component initial, final = 15.2461 1.25998e-09 Final line search alpha, max atom move = 1 1.25998e-09 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2148 | 1.2148 | 1.2148 | 0.0 | 64.13 Neigh | 0.42478 | 0.42478 | 0.42478 | 0.0 | 22.42 Comm | 0.10378 | 0.10378 | 0.10378 | 0.0 | 5.48 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.05 Other | | 0.1496 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 328 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433901 -2220.2087 -2220.2087 1174.874 -340.61954 189.09139 3676.1501 -2220.2087 0 434000 -2220.2499 -2220.2499 2.416743 86.235318 -121.48671 42.501616 -2220.2499 0 434100 -2220.2504 -2220.2504 -22.362786 -46.545882 -20.622359 0.07988293 -2220.2504 0 434200 -2220.2505 -2220.2505 8.394659 12.984731 21.59742 -9.3981741 -2220.2505 0 434300 -2220.2505 -2220.2505 -0.23840263 -0.052137941 -0.36943269 -0.29363726 -2220.2505 0 434400 -2220.2505 -2220.2505 0.21653166 0.5859826 0.24146495 -0.17785258 -2220.2505 0 434486 -2220.2505 -2220.2505 -0.2002497 -0.26134711 0.070078542 -0.40948054 -2220.2505 0 Loop time of 1.84476 on 1 procs for 585 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 = -2220.20866878 -2220.25053299 -2220.25053299 Force two-norm initial, final = 12.4429 0.00164013 Force max component initial, final = 12.1567 0.00135411 Final line search alpha, max atom move = 1 0.00135411 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0492 | 1.0492 | 1.0492 | 0.0 | 56.88 Neigh | 0.48684 | 0.48684 | 0.48684 | 0.0 | 26.39 Comm | 0.082941 | 0.082941 | 0.082941 | 0.0 | 4.50 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.04 Other | | 0.2249 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 322 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434486 -2219.7178 -2219.7178 850.01466 -306.56676 128.95749 2727.6532 -2219.7178 0 434500 -2219.7364 -2219.7364 7.7912139 -4.5681924 102.42858 -74.48675 -2219.7364 0 434600 -2219.741 -2219.741 -7.478801 -11.881923 -5.7893587 -4.7651215 -2219.741 0 434700 -2219.7411 -2219.7411 -2.4545268 8.8893388 -14.172608 -2.0803113 -2219.7411 0 434800 -2219.7412 -2219.7412 -2.6595313 -1.8899743 -3.3072705 -2.781349 -2219.7412 0 434900 -2219.7412 -2219.7412 2.6083661 4.4551386 0.095917049 3.2740427 -2219.7412 0 435000 -2219.7412 -2219.7412 0.087804227 -0.025174305 0.18004363 0.10854336 -2219.7412 0 435100 -2219.7412 -2219.7412 -0.02663809 -0.1381127 0.18241046 -0.12421204 -2219.7412 0 435200 -2219.7412 -2219.7412 -0.003319043 0.0014272345 -0.0077921567 -0.0035922067 -2219.7412 0 435300 -2219.7412 -2219.7412 -0.00068346813 -0.002495823 -0.0042839993 0.0047294179 -2219.7412 0 435357 -2219.7412 -2219.7412 0.0026064226 0.0030910925 0.0023312759 0.0023968993 -2219.7412 0 Loop time of 3.08219 on 1 procs for 871 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 = -2219.71775427 -2219.7411716 -2219.7411716 Force two-norm initial, final = 9.24951 1.56194e-05 Force max component initial, final = 9.02262 1.02272e-05 Final line search alpha, max atom move = 1 1.02272e-05 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1407 | 2.1407 | 2.1407 | 0.0 | 69.45 Neigh | 0.62213 | 0.62213 | 0.62213 | 0.0 | 20.18 Comm | 0.11172 | 0.11172 | 0.11172 | 0.0 | 3.62 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.03 Other | | 0.2064 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 Neighbor list builds = 300 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435357 -2219.3916 -2219.3916 567.27157 -203.51264 91.610743 1813.7166 -2219.3916 0 435400 -2219.4015 -2219.4015 -178.10512 -186.4736 68.994111 -416.83586 -2219.4015 0 435500 -2219.402 -2219.402 5.9060546 7.6898864 4.0692404 5.9590372 -2219.402 0 435600 -2219.402 -2219.402 -1.8100652 -0.38142419 -2.4813144 -2.5674568 -2219.402 0 435700 -2219.402 -2219.402 -0.19731981 -0.44858377 -0.86006401 0.71668835 -2219.402 0 435800 -2219.4021 -2219.4021 1.1832107 0.19118446 3.0241914 0.33425613 -2219.4021 0 435900 -2219.4021 -2219.4021 0.048952913 0.20942336 0.043187776 -0.10575239 -2219.4021 0 436000 -2219.4021 -2219.4021 0.083626882 0.10945462 0.072132706 0.069293316 -2219.4021 0 436100 -2219.4021 -2219.4021 -0.033350957 -0.05034846 -0.021620142 -0.02808427 -2219.4021 0 436200 -2219.4021 -2219.4021 4.0419229e-05 2.4578198e-06 3.316352e-07 0.00011846823 -2219.4021 0 436300 -2219.4021 -2219.4021 -4.1201715e-08 3.406994e-08 1.39207e-07 -2.9688209e-07 -2219.4021 0 436400 -2219.4021 -2219.4021 -3.0763766e-09 -8.2794873e-09 1.1908076e-08 -1.2857718e-08 -2219.4021 0 436411 -2219.4021 -2219.4021 1.8928797e-08 7.8871223e-09 2.9592907e-08 1.9306361e-08 -2219.4021 0 Loop time of 3.17629 on 1 procs for 1054 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 = -2219.39157472 -2219.40205034 -2219.40205034 Force two-norm initial, final = 6.15089 1.27133e-10 Force max component initial, final = 6.00073 9.79217e-11 Final line search alpha, max atom move = 1 9.79217e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.232 | 2.232 | 2.232 | 0.0 | 70.27 Neigh | 0.47574 | 0.47574 | 0.47574 | 0.0 | 14.98 Comm | 0.14524 | 0.14524 | 0.14524 | 0.0 | 4.57 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0084348 | 0.0084348 | 0.0084348 | 0.0 | 0.27 Other | | 0.3146 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 274 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436411 -2219.2272 -2219.2272 315.5996 -58.216775 57.964769 947.0508 -2219.2272 0 436500 -2219.23 -2219.23 13.940677 36.39266 -2.6286585 8.058028 -2219.23 0 436600 -2219.23 -2219.23 -3.2023847 -8.4553351 1.3100558 -2.4618749 -2219.23 0 436700 -2219.23 -2219.23 1.4886208 3.8972597 -1.3177208 1.8863234 -2219.23 0 436800 -2219.23 -2219.23 -0.13969999 0.22222537 -0.38473314 -0.2565922 -2219.23 0 436900 -2219.23 -2219.23 -0.010364357 -0.03949585 0.023151865 -0.014749086 -2219.23 0 437000 -2219.23 -2219.23 0.14657973 0.21904559 0.23741307 -0.016719468 -2219.23 0 437022 -2219.23 -2219.23 0.0072602403 -0.0017558311 0.011771835 0.011764717 -2219.23 0 Loop time of 1.91875 on 1 procs for 611 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 = -2219.22722694 -2219.23001909 -2219.23001909 Force two-norm initial, final = 3.19721 8.15694e-05 Force max component initial, final = 3.13379 3.89559e-05 Final line search alpha, max atom move = 1 3.89559e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2721 | 1.2721 | 1.2721 | 0.0 | 66.30 Neigh | 0.42133 | 0.42133 | 0.42133 | 0.0 | 21.96 Comm | 0.069001 | 0.069001 | 0.069001 | 0.0 | 3.60 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.04 Other | | 0.1554 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 272 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437022 -2219.223 -2219.223 -3.7345188 -24.238638 -2.9411629 15.976245 -2219.223 0 437100 -2219.223 -2219.223 0.088479173 -0.24509779 0.28344309 0.22709222 -2219.223 0 437200 -2219.223 -2219.223 0.026566366 0.063969715 0.023156199 -0.0074268154 -2219.223 0 437300 -2219.223 -2219.223 0.0022661808 0.002460274 0.0025383645 0.0017999039 -2219.223 0 437400 -2219.223 -2219.223 2.8502037e-05 3.2112719e-05 8.3626548e-05 -3.0233154e-05 -2219.223 0 437500 -2219.223 -2219.223 -1.322758e-07 -2.6296984e-07 -4.0814871e-08 -9.304269e-08 -2219.223 0 437505 -2219.223 -2219.223 2.1412604e-07 5.0462354e-07 -1.1271197e-08 1.4902577e-07 -2219.223 0 Loop time of 1.2511 on 1 procs for 483 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 = -2219.22296034 -2219.22296408 -2219.22296408 Force two-norm initial, final = 0.099506 1.8821e-09 Force max component initial, final = 0.0802121 1.66994e-09 Final line search alpha, max atom move = 1 1.66994e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0325 | 1.0325 | 1.0325 | 0.0 | 82.53 Neigh | 0.026118 | 0.026118 | 0.026118 | 0.0 | 2.09 Comm | 0.029061 | 0.029061 | 0.029061 | 0.0 | 2.32 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.05 Other | | 0.1627 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437505 -2219.3793 -2219.3793 -234.33535 121.6208 -28.337175 -796.28967 -2219.3793 0 437600 -2219.3814 -2219.3814 -23.146938 -28.026099 -35.311205 -6.1035093 -2219.3814 0 437700 -2219.3814 -2219.3814 2.3814951 9.9165674 8.6021776 -11.37426 -2219.3814 0 437800 -2219.3814 -2219.3814 1.0988195 1.2715569 0.077338492 1.947563 -2219.3814 0 437900 -2219.3814 -2219.3814 0.020071065 0.01695452 0.013525512 0.029733162 -2219.3814 0 438000 -2219.3814 -2219.3814 -0.051459051 -0.02973803 -0.062084458 -0.062554665 -2219.3814 0 438013 -2219.3814 -2219.3814 0.066019753 0.079517535 0.056843088 0.061698635 -2219.3814 0 Loop time of 1.05999 on 1 procs for 508 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 = -2219.37927205 -2219.3814303 -2219.3814303 Force two-norm initial, final = 2.71376 0.000387457 Force max component initial, final = 2.63513 0.000263126 Final line search alpha, max atom move = 1 0.000263126 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68662 | 0.68662 | 0.68662 | 0.0 | 64.78 Neigh | 0.23023 | 0.23023 | 0.23023 | 0.0 | 21.72 Comm | 0.050538 | 0.050538 | 0.050538 | 0.0 | 4.77 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.05 Other | | 0.09196 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 222 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438013 -2219.6966 -2219.6966 -512.83032 181.88186 -81.683469 -1638.6893 -2219.6966 0 438100 -2219.7057 -2219.7057 70.608281 60.712565 94.66947 56.442808 -2219.7057 0 438200 -2219.7058 -2219.7058 1.2997002 0.59667849 3.5382522 -0.23583017 -2219.7058 0 438300 -2219.7058 -2219.7058 0.083181554 -0.87127749 -0.0019139563 1.1227361 -2219.7058 0 438400 -2219.7058 -2219.7058 -0.037643673 0.45768768 0.60197864 -1.1725973 -2219.7058 0 438500 -2219.7058 -2219.7058 0.28745782 0.48187873 -0.36616091 0.74665565 -2219.7058 0 438600 -2219.7058 -2219.7058 0.0206922 -0.012899242 0.01979166 0.055184183 -2219.7058 0 438700 -2219.7058 -2219.7058 0.12643882 0.32160813 0.054211462 0.0034968694 -2219.7058 0 438800 -2219.7058 -2219.7058 0.021577167 0.0061746973 0.024731453 0.033825351 -2219.7058 0 438846 -2219.7058 -2219.7058 0.011461442 0.0013431433 0.033445702 -0.00040451882 -2219.7058 0 Loop time of 2.00223 on 1 procs for 833 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 = -2219.6966434 -2219.70581616 -2219.70581616 Force two-norm initial, final = 5.55643 0.000112773 Force max component initial, final = 5.42252 0.00011066 Final line search alpha, max atom move = 1 0.00011066 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3779 | 1.3779 | 1.3779 | 0.0 | 68.82 Neigh | 0.37162 | 0.37162 | 0.37162 | 0.0 | 18.56 Comm | 0.081297 | 0.081297 | 0.081297 | 0.0 | 4.06 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.04 Other | | 0.1704 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 280 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438846 -2220.1784 -2220.1784 -770.37043 249.86426 -115.83692 -2445.1386 -2220.1784 0 438900 -2220.1982 -2220.1982 -171.63062 -145.60457 -233.86129 -135.42599 -2220.1982 0 439000 -2220.1993 -2220.1993 4.1029009 4.9081983 4.5178408 2.8826637 -2220.1993 0 439100 -2220.1993 -2220.1993 -1.0508213 -3.1589475 1.3355771 -1.3290937 -2220.1993 0 439200 -2220.1993 -2220.1993 2.1270419 3.2551568 1.79149 1.3344788 -2220.1993 0 439300 -2220.1993 -2220.1993 0.15399244 -0.016602316 -0.68122367 1.1598033 -2220.1993 0 439400 -2220.1993 -2220.1993 -0.053960975 -0.063051265 -0.16259474 0.063763084 -2220.1993 0 439500 -2220.1993 -2220.1993 -0.004195883 0.013232857 -0.0083366089 -0.017483897 -2220.1993 0 439600 -2220.1993 -2220.1993 0.0016274662 -0.024408112 0.028846778 0.00044373336 -2220.1993 0 439700 -2220.1993 -2220.1993 1.0569884e-05 1.3512985e-05 -4.4417314e-07 1.8640839e-05 -2220.1993 0 439704 -2220.1993 -2220.1993 -1.7531554e-05 -1.3109155e-05 -2.2315082e-05 -1.7170425e-05 -2220.1993 0 Loop time of 1.89884 on 1 procs for 858 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 = -2220.1784422 -2220.19928954 -2220.19928954 Force two-norm initial, final = 8.28249 1.44162e-07 Force max component initial, final = 8.09 7.3818e-08 Final line search alpha, max atom move = 1 7.3818e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3061 | 1.3061 | 1.3061 | 0.0 | 68.79 Neigh | 0.33942 | 0.33942 | 0.33942 | 0.0 | 17.87 Comm | 0.088456 | 0.088456 | 0.088456 | 0.0 | 4.66 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.05 Other | | 0.1637 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 310 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439704 -2220.8288 -2220.8288 -1033.9584 289.6582 -163.53053 -3228.003 -2220.8288 0 439800 -2220.8656 -2220.8656 -100.3672 -69.995156 -165.79124 -65.315193 -2220.8656 0 439900 -2220.8659 -2220.8659 -3.3581432 -0.025809706 -2.1682133 -7.8804065 -2220.8659 0 440000 -2220.866 -2220.866 -4.55819 0.88537346 -9.1386565 -5.421287 -2220.866 0 440100 -2220.866 -2220.866 -0.39973041 -0.24634499 -0.59468549 -0.35816076 -2220.866 0 440200 -2220.866 -2220.866 -1.1821233 -2.8432968 -0.71679407 0.013721117 -2220.866 0 440300 -2220.866 -2220.866 -0.1084499 -0.13062654 -0.098545678 -0.096177468 -2220.866 0 440351 -2220.866 -2220.866 -0.02654182 -0.012236689 -0.043733724 -0.023655047 -2220.866 0 Loop time of 1.69343 on 1 procs for 647 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 = -2220.82884912 -2220.86596025 -2220.86596025 Force two-norm initial, final = 10.9233 0.000172047 Force max component initial, final = 10.678 0.000144632 Final line search alpha, max atom move = 1 0.000144632 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0209 | 1.0209 | 1.0209 | 0.0 | 60.29 Neigh | 0.48106 | 0.48106 | 0.48106 | 0.0 | 28.41 Comm | 0.073414 | 0.073414 | 0.073414 | 0.0 | 4.34 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.04 Other | | 0.1172 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 350 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440351 -2221.6512 -2221.6512 -1290.3118 343.98241 -218.64418 -3996.2737 -2221.6512 0 440400 -2221.706 -2221.706 262.04441 -6.2283415 392.10958 400.25199 -2221.706 0 440500 -2221.7088 -2221.7088 13.99115 22.700233 20.872311 -1.5990955 -2221.7088 0 440600 -2221.7089 -2221.7089 3.0144261 -0.63433732 5.4773552 4.2002603 -2221.7089 0 440700 -2221.7089 -2221.7089 1.221347 2.9304344 2.4639958 -1.7303892 -2221.7089 0 440800 -2221.7089 -2221.7089 -0.023003444 0.10967873 0.051960919 -0.23064998 -2221.7089 0 440900 -2221.7089 -2221.7089 0.465347 0.58660424 0.38002068 0.42941607 -2221.7089 0 441000 -2221.7089 -2221.7089 -0.074698245 -0.021212569 -0.42694509 0.22406293 -2221.7089 0 441100 -2221.7089 -2221.7089 -0.093301613 0.045567471 -0.23831661 -0.087155695 -2221.7089 0 441200 -2221.7089 -2221.7089 -0.074000655 -0.18718562 0.018100712 -0.052917059 -2221.7089 0 441288 -2221.7089 -2221.7089 -0.025229845 -0.058236517 0.0018778455 -0.019330863 -2221.7089 0 Loop time of 2.18812 on 1 procs for 937 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 = -2221.65119934 -2221.70888977 -2221.70888977 Force two-norm initial, final = 13.5187 0.00020926 Force max component initial, final = 13.2157 0.000192515 Final line search alpha, max atom move = 1 0.000192515 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4464 | 1.4464 | 1.4464 | 0.0 | 66.10 Neigh | 0.47515 | 0.47515 | 0.47515 | 0.0 | 21.72 Comm | 0.096343 | 0.096343 | 0.096343 | 0.0 | 4.40 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.05 Other | | 0.169 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 388 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441288 -2222.6465 -2222.6465 -1523.2116 354.94002 -254.20584 -4670.3689 -2222.6465 0 441300 -2222.712 -2222.712 192.40521 429.44532 177.01639 -29.246087 -2222.712 0 441400 -2222.7267 -2222.7267 46.74728 35.915876 25.688164 78.637799 -2222.7267 0 441500 -2222.7278 -2222.7278 -29.843755 -40.04455 8.7858704 -58.272585 -2222.7278 0 441600 -2222.7279 -2222.7279 -8.0241212 -17.041204 -0.43026332 -6.6008958 -2222.7279 0 441700 -2222.7279 -2222.7279 -0.75436889 -0.8671166 -0.44647088 -0.94951918 -2222.7279 0 441800 -2222.7279 -2222.7279 0.29440781 0.49567449 0.0065707554 0.38097819 -2222.7279 0 441900 -2222.7279 -2222.7279 0.15309575 -0.14585505 1.9681598 -1.3630176 -2222.7279 0 442000 -2222.7279 -2222.7279 -0.1289265 0.0065966439 -0.20562035 -0.1877558 -2222.7279 0 442100 -2222.7279 -2222.7279 0.048201102 0.02296948 0.20245923 -0.0808254 -2222.7279 0 442114 -2222.7279 -2222.7279 0.12773753 -0.10541022 0.22535341 0.26326939 -2222.7279 0 Loop time of 1.94052 on 1 procs for 826 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.64653024 -2222.72792061 -2222.72792061 Force two-norm initial, final = 15.7881 0.00127322 Force max component initial, final = 15.4397 0.000870348 Final line search alpha, max atom move = 1 0.000870348 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0449 | 1.0449 | 1.0449 | 0.0 | 53.85 Neigh | 0.67503 | 0.67503 | 0.67503 | 0.0 | 34.79 Comm | 0.098636 | 0.098636 | 0.098636 | 0.0 | 5.08 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.04 Other | | 0.1209 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 496 Dangerous builds = 354 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442114 -2223.8066 -2223.8066 -1725.4923 366.47851 -278.38119 -5264.5741 -2223.8066 0 442200 -2223.9101 -2223.9101 -23.885447 97.414222 -314.60166 145.53109 -2223.9101 0 442300 -2223.9116 -2223.9116 76.105278 123.06713 -8.4592079 113.70791 -2223.9116 0 442400 -2223.9119 -2223.9119 -1.0047674 8.5926787 -8.3454922 -3.2614887 -2223.9119 0 442500 -2223.9119 -2223.9119 -6.2657605 -10.003255 0.88342277 -9.6774492 -2223.9119 0 442600 -2223.9119 -2223.9119 0.32623422 -0.32157245 -0.15233853 1.4526136 -2223.9119 0 442700 -2223.9119 -2223.9119 -0.14253369 -0.16231553 -0.14156652 -0.12371902 -2223.9119 0 442800 -2223.9119 -2223.9119 0.55973712 0.80969786 0.40173863 0.46777486 -2223.9119 0 442900 -2223.9119 -2223.9119 -0.02199723 -0.014676007 -0.014369633 -0.03694605 -2223.9119 0 442975 -2223.9119 -2223.9119 0.0033401023 -0.0070212211 0.017318925 -0.00027739673 -2223.9119 0 Loop time of 2.84492 on 1 procs for 861 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 = -2223.80663661 -2223.91194583 -2223.91194583 Force two-norm initial, final = 17.7869 8.55713e-05 Force max component initial, final = 17.397 5.72085e-05 Final line search alpha, max atom move = 1 5.72085e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.638 | 1.638 | 1.638 | 0.0 | 57.58 Neigh | 0.80344 | 0.80344 | 0.80344 | 0.0 | 28.24 Comm | 0.14002 | 0.14002 | 0.14002 | 0.0 | 4.92 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.04 Other | | 0.2622 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 410 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442975 -2225.1055 -2225.1055 -1874.2914 346.50104 -276.19222 -5693.183 -2225.1055 0 443000 -2225.2172 -2225.2172 -331.65464 -1248.797 746.38425 -492.55115 -2225.2172 0 443100 -2225.2307 -2225.2307 -25.650259 -22.309171 -22.866883 -31.774724 -2225.2307 0 443200 -2225.2312 -2225.2312 -12.751012 -10.183861 -3.6691125 -24.400062 -2225.2312 0 443300 -2225.2313 -2225.2313 0.54144908 0.70489835 0.22102447 0.69842443 -2225.2313 0 443400 -2225.2313 -2225.2313 -0.13329336 -0.18353413 0.24119135 -0.4575373 -2225.2313 0 443500 -2225.2313 -2225.2313 -0.0004528813 -0.17677966 0.16478727 0.010633747 -2225.2313 0 443600 -2225.2313 -2225.2313 0.19984692 0.52834659 -0.083388237 0.15458241 -2225.2313 0 443700 -2225.2313 -2225.2313 0.041385102 0.27666234 -0.044112863 -0.10839417 -2225.2313 0 443707 -2225.2313 -2225.2313 0.071326027 0.12856796 0.018482829 0.06692729 -2225.2313 0 Loop time of 2.13509 on 1 procs for 732 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 = -2225.10548284 -2225.23126676 -2225.23126676 Force two-norm initial, final = 19.2198 0.000498341 Force max component initial, final = 18.8049 0.000424422 Final line search alpha, max atom move = 1 0.000424422 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2451 | 1.2451 | 1.2451 | 0.0 | 58.32 Neigh | 0.59521 | 0.59521 | 0.59521 | 0.0 | 27.88 Comm | 0.14746 | 0.14746 | 0.14746 | 0.0 | 6.91 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.04 Other | | 0.1463 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 364 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443707 -2226.4866 -2226.4866 -1925.5505 283.84592 -248.57925 -5811.9183 -2226.4866 0 443800 -2226.6193 -2226.6193 -36.47737 56.284593 -156.53455 -9.182156 -2226.6193 0 443900 -2226.6214 -2226.6214 3.0995016 -6.1143726 10.201755 5.2111222 -2226.6214 0 444000 -2226.6214 -2226.6214 0.79410875 1.5499221 0.095238141 0.73716598 -2226.6214 0 444100 -2226.6215 -2226.6215 -1.3762878 -0.083029141 -1.8776071 -2.1682273 -2226.6215 0 444200 -2226.6215 -2226.6215 0.23463031 0.58619767 0.59165188 -0.47395862 -2226.6215 0 444300 -2226.6215 -2226.6215 -0.18770439 -0.51891146 -0.37460586 0.33040415 -2226.6215 0 444378 -2226.6215 -2226.6215 0.061151733 -0.075782489 0.30322284 -0.043985153 -2226.6215 0 Loop time of 2.18659 on 1 procs for 671 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 = -2226.48661313 -2226.62145296 -2226.62145296 Force two-norm initial, final = 19.6081 0.00110182 Force max component initial, final = 19.1879 0.00100067 Final line search alpha, max atom move = 1 0.00100067 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2861 | 1.2861 | 1.2861 | 0.0 | 58.82 Neigh | 0.66993 | 0.66993 | 0.66993 | 0.0 | 30.64 Comm | 0.070451 | 0.070451 | 0.070451 | 0.0 | 3.22 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.03 Other | | 0.1592 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 386 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444378 -2227.8461 -2227.8461 -1850.2827 153.90728 -170.92189 -5533.8334 -2227.8461 0 444400 -2227.9539 -2227.9539 300.08226 487.6975 159.44941 253.09988 -2227.9539 0 444500 -2227.9693 -2227.9693 -133.27529 -56.055203 -212.7567 -131.01396 -2227.9693 0 444600 -2227.9698 -2227.9698 1.7281811 1.6153347 -0.080419302 3.6496281 -2227.9698 0 444700 -2227.9698 -2227.9698 1.693044 3.2970094 -3.7143031 5.4964257 -2227.9698 0 444800 -2227.9698 -2227.9698 0.066558332 -0.26915464 0.58009227 -0.11126263 -2227.9698 0 444900 -2227.9698 -2227.9698 -1.8711077 -3.765191 -1.0915025 -0.7566295 -2227.9698 0 445000 -2227.9698 -2227.9698 -0.10685277 0.035525868 -1.0711263 0.71504208 -2227.9698 0 445100 -2227.9698 -2227.9698 -0.079539148 0.064700441 -0.073859246 -0.22945864 -2227.9698 0 445177 -2227.9698 -2227.9698 0.045015253 0.038943085 0.090357295 0.0057453791 -2227.9698 0 Loop time of 2.41376 on 1 procs for 799 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 = -2227.8460906 -2227.96983933 -2227.96983933 Force two-norm initial, final = 18.6484 0.000326656 Force max component initial, final = 18.2611 0.000298053 Final line search alpha, max atom move = 1 0.000298053 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5424 | 1.5424 | 1.5424 | 0.0 | 63.90 Neigh | 0.57165 | 0.57165 | 0.57165 | 0.0 | 23.68 Comm | 0.12187 | 0.12187 | 0.12187 | 0.0 | 5.05 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.04 Other | | 0.1767 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 370 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445177 -2229.0202 -2229.0202 -1595.0568 -33.252663 -63.915023 -4688.0027 -2229.0202 0 445200 -2229.0995 -2229.0995 124.24747 203.37925 17.887423 151.47573 -2229.0995 0 445300 -2229.107 -2229.107 31.942011 159.63142 -104.33086 40.52548 -2229.107 0 445400 -2229.1075 -2229.1075 5.678249 11.785989 5.7776355 -0.52887749 -2229.1075 0 445500 -2229.1076 -2229.1076 0.013548547 -1.9882156 -5.0561979 7.0850591 -2229.1076 0 445600 -2229.1076 -2229.1076 -0.16550193 -0.38958177 -1.1604783 1.0535543 -2229.1076 0 445700 -2229.1076 -2229.1076 1.0821497 0.40678838 0.67713218 2.1625287 -2229.1076 0 445800 -2229.1076 -2229.1076 -0.2095541 -0.037008221 -0.24115648 -0.35049761 -2229.1076 0 445828 -2229.1076 -2229.1076 0.012212463 0.1165152 -0.0026146891 -0.077263117 -2229.1076 0 Loop time of 2.12923 on 1 procs for 651 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 = -2229.02022717 -2229.10758362 -2229.10758362 Force two-norm initial, final = 15.7818 0.000694785 Force max component initial, final = 15.463 0.000384136 Final line search alpha, max atom move = 1 0.000384136 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.199 | 1.199 | 1.199 | 0.0 | 56.31 Neigh | 0.69389 | 0.69389 | 0.69389 | 0.0 | 32.59 Comm | 0.072037 | 0.072037 | 0.072037 | 0.0 | 3.38 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.04 Other | | 0.1632 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 468 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445828 -2229.8006 -2229.8006 -1036.8872 -206.69428 101.54825 -3005.5154 -2229.8006 0 445900 -2229.8354 -2229.8354 11.127673 15.658009 7.0831444 10.641867 -2229.8354 0 446000 -2229.8363 -2229.8363 2.9775665 7.9448723 -3.2837683 4.2715956 -2229.8363 0 446100 -2229.8363 -2229.8363 -4.6342803 9.0061124 16.104003 -39.012957 -2229.8363 0 446200 -2229.8363 -2229.8363 -0.49163061 -0.66707293 -1.1390769 0.33125798 -2229.8363 0 446300 -2229.8363 -2229.8363 -0.030574372 -0.25292109 -0.31955985 0.48075782 -2229.8363 0 446400 -2229.8363 -2229.8363 0.18137016 0.34057796 0.14077386 0.062758651 -2229.8363 0 446424 -2229.8363 -2229.8363 0.024162697 -0.10059215 0.077796432 0.095283813 -2229.8363 0 Loop time of 1.38732 on 1 procs for 596 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 = -2229.80063553 -2229.83627931 -2229.83627931 Force two-norm initial, final = 10.149 0.000570547 Force max component initial, final = 9.9099 0.000331585 Final line search alpha, max atom move = 1 0.000331585 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87072 | 0.87072 | 0.87072 | 0.0 | 62.76 Neigh | 0.34547 | 0.34547 | 0.34547 | 0.0 | 24.90 Comm | 0.058049 | 0.058049 | 0.058049 | 0.0 | 4.18 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.05 Other | | 0.1122 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 310 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446424 -2230.0061 -2230.0061 -265.97014 -418.50076 335.70211 -715.11177 -2230.0061 0 446500 -2230.008 -2230.008 2.0843373 1.2965892 0.80566305 4.1507597 -2230.008 0 446600 -2230.0081 -2230.0081 -4.601755 -4.6406615 -5.1629321 -4.0016714 -2230.0081 0 446700 -2230.0081 -2230.0081 -0.44898396 -0.530052 -0.57025933 -0.24664053 -2230.0081 0 446800 -2230.0081 -2230.0081 -0.011070652 -0.01157059 0.012017521 -0.033658887 -2230.0081 0 446900 -2230.0081 -2230.0081 0.010926666 0.013264659 0.0009208252 0.018594512 -2230.0081 0 447000 -2230.0081 -2230.0081 0.00024461421 0.0037091686 -0.00038785563 -0.0025874704 -2230.0081 0 447100 -2230.0081 -2230.0081 2.2358445e-05 0.00019376743 -2.6246168e-05 -0.00010044592 -2230.0081 0 447103 -2230.0081 -2230.0081 -4.85362e-05 -0.00016964206 0.00038026309 -0.00035622963 -2230.0081 0 Loop time of 2.22654 on 1 procs for 679 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 = -2230.00608886 -2230.00808416 -2230.00808416 Force two-norm initial, final = 2.98805 1.81494e-06 Force max component initial, final = 2.35737 1.25341e-06 Final line search alpha, max atom move = 1 1.25341e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6403 | 1.6403 | 1.6403 | 0.0 | 73.67 Neigh | 0.28784 | 0.28784 | 0.28784 | 0.0 | 12.93 Comm | 0.089933 | 0.089933 | 0.089933 | 0.0 | 4.04 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.04 Other | | 0.2074 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 180 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447103 -2229.604 -2229.604 559.99837 -638.18854 585.86222 1732.3214 -2229.604 0 447200 -2229.6152 -2229.6152 64.41888 193.77615 -112.74221 112.2227 -2229.6152 0 447300 -2229.6153 -2229.6153 -3.2762618 -6.2410994 -6.9172253 3.3295394 -2229.6153 0 447400 -2229.6153 -2229.6153 -1.0561713 -1.5731394 -2.5063895 0.91101508 -2229.6153 0 447500 -2229.6153 -2229.6153 0.5183864 1.0275821 -0.034572306 0.5621494 -2229.6153 0 447600 -2229.6153 -2229.6153 0.10445651 -0.33227135 0.12717266 0.51846823 -2229.6153 0 447641 -2229.6153 -2229.6153 -0.0087899914 -0.071338914 0.033807073 0.011161867 -2229.6153 0 Loop time of 1.54438 on 1 procs for 538 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 = -2229.6039654 -2229.61529145 -2229.61529145 Force two-norm initial, final = 6.49816 0.000329283 Force max component initial, final = 5.7103 0.000235212 Final line search alpha, max atom move = 1 0.000235212 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0327 | 1.0327 | 1.0327 | 0.0 | 66.87 Neigh | 0.32173 | 0.32173 | 0.32173 | 0.0 | 20.83 Comm | 0.059324 | 0.059324 | 0.059324 | 0.0 | 3.84 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.04 Other | | 0.1299 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 248 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447641 -2228.7402 -2228.7402 1287.7174 -679.13788 725.50288 3816.7873 -2228.7402 0 447700 -2228.7882 -2228.7882 -15.76441 -6.6119261 -14.25871 -26.422594 -2228.7882 0 447800 -2228.7905 -2228.7905 6.886577 36.793514 0.94485379 -17.078637 -2228.7905 0 447900 -2228.7906 -2228.7906 -5.9496699 2.6604126 -9.464326 -11.045096 -2228.7906 0 448000 -2228.7906 -2228.7906 -3.5471247 -0.03416581 -6.0538196 -4.5533887 -2228.7906 0 448100 -2228.7906 -2228.7906 1.6956546 -0.60721381 2.1851989 3.5089789 -2228.7906 0 448200 -2228.7906 -2228.7906 -0.6792283 -0.52344656 -1.695874 0.1816357 -2228.7906 0 448300 -2228.7906 -2228.7906 0.0024490094 0.086044138 -0.45780635 0.37910924 -2228.7906 0 448400 -2228.7906 -2228.7906 -0.00054246729 -0.0029788233 -0.0027456253 0.0040970468 -2228.7906 0 448500 -2228.7906 -2228.7906 -2.9365736e-05 -0.00065348553 0.00033907654 0.00022631178 -2228.7906 0 448524 -2228.7906 -2228.7906 -5.8503105e-06 -6.5375908e-06 -5.4888751e-06 -5.5244656e-06 -2228.7906 0 Loop time of 2.04002 on 1 procs for 883 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.74023971 -2228.7906496 -2228.7906496 Force two-norm initial, final = 13.2629 6.50468e-08 Force max component initial, final = 12.5828 2.15614e-08 Final line search alpha, max atom move = 1 2.15614e-08 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3194 | 1.3194 | 1.3194 | 0.0 | 64.67 Neigh | 0.42098 | 0.42098 | 0.42098 | 0.0 | 20.64 Comm | 0.088368 | 0.088368 | 0.088368 | 0.0 | 4.33 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.05 Other | | 0.2102 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 348 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448524 -2227.6419 -2227.6419 1710.3013 -754.46084 792.48874 5092.8761 -2227.6419 0 448600 -2227.7248 -2227.7248 18.584063 -54.217329 34.864763 75.104754 -2227.7248 0 448700 -2227.7273 -2227.7273 64.814951 125.18255 24.532501 44.729805 -2227.7273 0 448800 -2227.7274 -2227.7274 -5.7357296 -25.319627 2.684472 5.4279659 -2227.7274 0 448900 -2227.7274 -2227.7274 1.2951732 0.54440747 0.36668386 2.9744282 -2227.7274 0 449000 -2227.7274 -2227.7274 -0.086663268 -0.28239357 -0.016044631 0.038448401 -2227.7274 0 449100 -2227.7274 -2227.7274 -1.2101191 -0.031287135 -2.0289235 -1.5701466 -2227.7274 0 449200 -2227.7274 -2227.7274 0.15781799 0.018517409 0.2795814 0.17535517 -2227.7274 0 449300 -2227.7274 -2227.7274 0.12440225 0.87725716 0.11945397 -0.6235044 -2227.7274 0 449400 -2227.7274 -2227.7274 -0.0019682653 0.00098712791 -0.0045505912 -0.0023413325 -2227.7274 0 449474 -2227.7274 -2227.7274 -0.0004124449 -0.00089496412 0.00062000468 -0.00096237525 -2227.7274 0 Loop time of 2.46379 on 1 procs for 950 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 = -2227.64193582 -2227.7274341 -2227.7274341 Force two-norm initial, final = 17.5196 6.31203e-06 Force max component initial, final = 16.794 3.17324e-06 Final line search alpha, max atom move = 1 3.17324e-06 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6074 | 1.6074 | 1.6074 | 0.0 | 65.24 Neigh | 0.51698 | 0.51698 | 0.51698 | 0.0 | 20.98 Comm | 0.086709 | 0.086709 | 0.086709 | 0.0 | 3.52 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.04 Other | | 0.2515 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 450 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449474 -2226.9274 -2226.9274 1236.6375 269.58354 -128.25162 3568.5806 -2226.9274 0 449500 -2226.9647 -2226.9647 46.952585 -62.012736 150.37596 52.494536 -2226.9647 0 449600 -2226.9699 -2226.9699 -3.4342075 -1.5815584 -6.6231172 -2.0979469 -2226.9699 0 449700 -2226.9699 -2226.9699 -2.1479433 -4.6822665 2.4856594 -4.2472228 -2226.9699 0 449800 -2226.9699 -2226.9699 2.718311 8.5876259 -4.8865007 4.4538079 -2226.9699 0 449900 -2226.9699 -2226.9699 -0.14160945 -0.0059678767 -0.33967995 -0.079180511 -2226.9699 0 450000 -2226.9699 -2226.9699 -0.22702315 -0.051826015 0.031684301 -0.66092772 -2226.9699 0 450051 -2226.9699 -2226.9699 0.055197037 0.0090452097 -0.012440507 0.16898641 -2226.9699 0 Loop time of 1.54393 on 1 procs for 577 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 = -2226.92737583 -2226.96991702 -2226.96991702 Force two-norm initial, final = 12.054 0.000793227 Force max component initial, final = 11.7715 0.000557411 Final line search alpha, max atom move = 1 0.000557411 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0173 | 1.0173 | 1.0173 | 0.0 | 65.89 Neigh | 0.37454 | 0.37454 | 0.37454 | 0.0 | 24.26 Comm | 0.046273 | 0.046273 | 0.046273 | 0.0 | 3.00 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.04 Other | | 0.1051 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 292 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450051 -2225.6827 -2225.6827 1928.3543 -704.13717 670.11895 5819.0812 -2225.6827 0 450100 -2225.7862 -2225.7862 23.086667 15.777975 9.4626465 44.019379 -2225.7862 0 450200 -2225.7907 -2225.7907 -7.859901 -0.13980125 82.508479 -105.94838 -2225.7907 0 450300 -2225.7908 -2225.7908 -3.9868793 -6.4393021 8.998547 -14.519883 -2225.7908 0 450400 -2225.7908 -2225.7908 -0.12026088 6.575288 -0.73859585 -6.1974748 -2225.7908 0 450500 -2225.7908 -2225.7908 0.31817098 -2.226186 -2.7522916 5.9329906 -2225.7908 0 450600 -2225.7908 -2225.7908 0.12459636 0.1200064 0.12257901 0.13120368 -2225.7908 0 450700 -2225.7908 -2225.7908 -0.0002038132 -0.09742141 0.26534682 -0.16853685 -2225.7908 0 450800 -2225.7908 -2225.7908 0.20745469 0.26030811 0.39375043 -0.03169445 -2225.7908 0 450900 -2225.7908 -2225.7908 0.0034294285 -0.0027199636 0.0091886434 0.0038196056 -2225.7908 0 451000 -2225.7908 -2225.7908 0.0048836652 -0.0036974917 0.0093917536 0.0089567336 -2225.7908 0 451070 -2225.7908 -2225.7908 0.0015143346 0.0011935614 0.00080714861 0.0025422937 -2225.7908 0 Loop time of 2.23907 on 1 procs for 1019 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 = -2225.68268045 -2225.79082673 -2225.79082673 Force two-norm initial, final = 19.8539 1.07482e-05 Force max component initial, final = 19.2001 8.38783e-06 Final line search alpha, max atom move = 1 8.38783e-06 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.478 | 1.478 | 1.478 | 0.0 | 66.01 Neigh | 0.46913 | 0.46913 | 0.46913 | 0.0 | 20.95 Comm | 0.080707 | 0.080707 | 0.080707 | 0.0 | 3.60 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.05 Other | | 0.2098 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 396 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451070 -2224.5963 -2224.5963 1875.2615 -593.72109 607.83875 5611.6669 -2224.5963 0 451100 -2224.6851 -2224.6851 16.124161 -80.640767 90.448012 38.565239 -2224.6851 0 451200 -2224.6924 -2224.6924 -10.740815 -214.84959 -121.86496 304.49211 -2224.6924 0 451300 -2224.6932 -2224.6932 4.5172878 -6.3875605 17.554849 2.3845745 -2224.6932 0 451400 -2224.6932 -2224.6932 -1.3149714 1.1289421 -0.028482925 -5.0453733 -2224.6932 0 451500 -2224.6932 -2224.6932 -0.73246102 -0.7265807 -0.76298259 -0.70781979 -2224.6932 0 451600 -2224.6932 -2224.6932 -0.11421236 -0.32364897 0.033991088 -0.052979196 -2224.6932 0 451700 -2224.6932 -2224.6932 -0.12797239 -0.27501939 -0.15929217 0.050394387 -2224.6932 0 451800 -2224.6932 -2224.6932 -0.014123441 0.019065321 -0.085840886 0.024405242 -2224.6932 0 451900 -2224.6932 -2224.6932 0.016560212 0.018846054 0.017009421 0.013825163 -2224.6932 0 452000 -2224.6932 -2224.6932 -0.0021268301 -0.002771078 -0.00066176499 -0.0029476473 -2224.6932 0 452100 -2224.6932 -2224.6932 0.0052418277 0.0063857322 0.003439861 0.0058998899 -2224.6932 0 452200 -2224.6932 -2224.6932 -4.3008304e-06 -9.6417106e-05 0.0001044668 -2.0952181e-05 -2224.6932 0 452300 -2224.6932 -2224.6932 -8.6598011e-08 -4.8782363e-08 9.5814948e-08 -3.0682662e-07 -2224.6932 0 452396 -2224.6932 -2224.6932 9.7261462e-09 4.364165e-08 -1.4450856e-09 -1.3018126e-08 -2224.6932 0 Loop time of 3.11637 on 1 procs for 1326 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 = -2224.59626083 -2224.69324524 -2224.69324524 Force two-norm initial, final = 19.0888 1.54617e-10 Force max component initial, final = 18.5231 1.44123e-10 Final line search alpha, max atom move = 1 1.44123e-10 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0365 | 2.0365 | 2.0365 | 0.0 | 65.35 Neigh | 0.68494 | 0.68494 | 0.68494 | 0.0 | 21.98 Comm | 0.12633 | 0.12633 | 0.12633 | 0.0 | 4.05 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 0.05 Other | | 0.2667 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 465 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452396 -2223.6559 -2223.6559 1613.5587 -570.03045 517.30675 4893.3998 -2223.6559 0 452400 -2223.6656 -2223.6656 -2266.0659 -3727.352 -3983.0932 912.24767 -2223.6656 0 452500 -2223.7302 -2223.7302 -33.692591 -210.42157 85.380428 23.963371 -2223.7302 0 452600 -2223.731 -2223.731 0.51447024 4.0803508 -7.7202101 5.18327 -2223.731 0 452700 -2223.7311 -2223.7311 0.80758802 2.0293879 1.1561264 -0.7627502 -2223.7311 0 452800 -2223.7311 -2223.7311 -0.42202653 -0.62777473 -0.65489264 0.016587788 -2223.7311 0 452900 -2223.7311 -2223.7311 -1.3335103 -0.6581214 -1.892239 -1.4501704 -2223.7311 0 453000 -2223.7311 -2223.7311 0.0092331547 -0.0025315728 0.024899227 0.00533181 -2223.7311 0 453028 -2223.7311 -2223.7311 0.0099014899 0.013656979 0.002043714 0.014003777 -2223.7311 0 Loop time of 1.75897 on 1 procs for 632 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.65593426 -2223.73105818 -2223.73105818 Force two-norm initial, final = 16.6676 7.71049e-05 Force max component initial, final = 16.1586 4.6241e-05 Final line search alpha, max atom move = 1 4.6241e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95579 | 0.95579 | 0.95579 | 0.0 | 54.34 Neigh | 0.53335 | 0.53335 | 0.53335 | 0.0 | 30.32 Comm | 0.069581 | 0.069581 | 0.069581 | 0.0 | 3.96 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.04 Other | | 0.1994 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 372 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453028 -2222.8796 -2222.8796 1350.0993 -461.23739 418.70888 4092.8263 -2222.8796 0 453100 -2222.9307 -2222.9307 37.091813 163.322 144.95148 -196.99804 -2222.9307 0 453200 -2222.9322 -2222.9322 -63.013293 -40.199618 -70.209598 -78.630663 -2222.9322 0 453300 -2222.9323 -2222.9323 2.1096202 2.4801995 3.9383618 -0.089700709 -2222.9323 0 453400 -2222.9323 -2222.9323 0.0046002817 -1.4621023 2.0062105 -0.53030737 -2222.9323 0 453500 -2222.9323 -2222.9323 -0.096784552 0.74114728 -0.20186903 -0.8296319 -2222.9323 0 453600 -2222.9323 -2222.9323 0.055559822 0.066405052 0.047504306 0.052770108 -2222.9323 0 453700 -2222.9323 -2222.9323 0.031625846 0.072955006 0.00084738105 0.02107515 -2222.9323 0 453766 -2222.9323 -2222.9323 0.015227799 0.0059012209 0.020992925 0.01878925 -2222.9323 0 Loop time of 2.14121 on 1 procs for 738 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 = -2222.87956594 -2222.93227355 -2222.93227355 Force two-norm initial, final = 13.9298 9.81755e-05 Force max component initial, final = 13.5198 6.93644e-05 Final line search alpha, max atom move = 1 6.93644e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3656 | 1.3656 | 1.3656 | 0.0 | 63.78 Neigh | 0.44839 | 0.44839 | 0.44839 | 0.0 | 20.94 Comm | 0.10191 | 0.10191 | 0.10191 | 0.0 | 4.76 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.04 Other | | 0.2242 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 308 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453766 -2222.2747 -2222.2747 1043.8031 -388.51648 320.81097 3199.1148 -2222.2747 0 453800 -2222.3048 -2222.3048 -98.505334 -210.6261 -43.351953 -41.537947 -2222.3048 0 453900 -2222.3071 -2222.3071 -1.347709 135.92783 92.892767 -232.86373 -2222.3071 0 454000 -2222.3072 -2222.3072 -3.1316808 -5.8994637 -2.0580147 -1.4375641 -2222.3072 0 454100 -2222.3072 -2222.3072 -3.6107891 1.846269 -4.5083489 -8.1702874 -2222.3072 0 454200 -2222.3072 -2222.3072 -0.11301386 -0.080182875 -0.018721254 -0.24013744 -2222.3072 0 454300 -2222.3072 -2222.3072 -0.077471979 -0.039589244 -0.0041815208 -0.18864517 -2222.3072 0 454306 -2222.3072 -2222.3072 -0.045888864 0.06723811 -0.24962778 0.044723083 -2222.3072 0 Loop time of 1.56419 on 1 procs for 540 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 = -2222.27465006 -2222.30719712 -2222.30719712 Force two-norm initial, final = 10.8972 0.000932438 Force max component initial, final = 10.5708 0.00082502 Final line search alpha, max atom move = 1 0.00082502 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95002 | 0.95002 | 0.95002 | 0.0 | 60.74 Neigh | 0.42955 | 0.42955 | 0.42955 | 0.0 | 27.46 Comm | 0.05463 | 0.05463 | 0.05463 | 0.0 | 3.49 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.04 Other | | 0.1291 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 309 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454306 -2221.8421 -2221.8421 765.47649 -300.69441 240.13482 2356.9891 -2221.8421 0 454400 -2221.859 -2221.859 16.898039 27.250972 8.4045178 15.038626 -2221.859 0 454500 -2221.8592 -2221.8592 -10.225206 -3.0781716 -21.108415 -6.4890323 -2221.8592 0 454600 -2221.8592 -2221.8592 1.3744021 -0.73745939 2.613572 2.2470937 -2221.8592 0 454700 -2221.8592 -2221.8592 -0.17547124 0.26048643 -0.36532552 -0.42157463 -2221.8592 0 454800 -2221.8592 -2221.8592 0.87702467 -0.3789129 1.2389364 1.7710505 -2221.8592 0 454900 -2221.8592 -2221.8592 0.033929823 0.065198918 0.029115686 0.0074748647 -2221.8592 0 455000 -2221.8592 -2221.8592 0.00013667317 0.00015393766 0.00012551502 0.00013056683 -2221.8592 0 455100 -2221.8592 -2221.8592 5.745013e-06 6.1060078e-06 3.7291606e-06 7.3998705e-06 -2221.8592 0 455200 -2221.8592 -2221.8592 1.8613168e-07 1.521096e-09 1.7017976e-07 3.8669419e-07 -2221.8592 0 455288 -2221.8592 -2221.8592 -8.1716146e-08 -8.8278576e-08 -5.7853349e-08 -9.9016513e-08 -2221.8592 0 Loop time of 2.28127 on 1 procs for 982 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 = -2221.84210259 -2221.85922256 -2221.85922256 Force two-norm initial, final = 8.02787 4.79738e-10 Force max component initial, final = 7.79004 3.27255e-10 Final line search alpha, max atom move = 1 3.27255e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5029 | 1.5029 | 1.5029 | 0.0 | 65.88 Neigh | 0.44512 | 0.44512 | 0.44512 | 0.0 | 19.51 Comm | 0.092708 | 0.092708 | 0.092708 | 0.0 | 4.06 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.06 Other | | 0.2391 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 312 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455288 -2221.583 -2221.583 456.32115 -146.31109 135.29941 1379.9751 -2221.583 0 455300 -2221.5879 -2221.5879 -91.519541 -109.10332 -139.83567 -25.619628 -2221.5879 0 455400 -2221.5891 -2221.5891 -3.4894881 -5.686571 -9.2435516 4.4616581 -2221.5891 0 455500 -2221.5892 -2221.5892 -13.009655 -14.281735 -3.5586666 -21.188563 -2221.5892 0 455600 -2221.5892 -2221.5892 0.12209978 0.032725862 0.28050082 0.053072653 -2221.5892 0 455700 -2221.5892 -2221.5892 -0.801971 -0.31119507 -1.0593767 -1.0353412 -2221.5892 0 455800 -2221.5892 -2221.5892 0.0025066102 0.16944807 -0.095541182 -0.066387059 -2221.5892 0 455900 -2221.5892 -2221.5892 -0.090652082 -0.063395265 -0.077745933 -0.13081505 -2221.5892 0 456000 -2221.5892 -2221.5892 -0.017800518 -0.02582776 0.016503747 -0.044077541 -2221.5892 0 456068 -2221.5892 -2221.5892 -0.036039039 -0.02865351 -0.064145036 -0.015318571 -2221.5892 0 Loop time of 2.49081 on 1 procs for 780 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.58301225 -2221.58921174 -2221.58921174 Force two-norm initial, final = 4.6916 0.000276457 Force max component initial, final = 4.56175 0.000212064 Final line search alpha, max atom move = 1 0.000212064 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6107 | 1.6107 | 1.6107 | 0.0 | 64.67 Neigh | 0.55199 | 0.55199 | 0.55199 | 0.0 | 22.16 Comm | 0.057058 | 0.057058 | 0.057058 | 0.0 | 2.29 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.04 Other | | 0.27 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 252 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456068 -2221.4944 -2221.4944 159.84563 -61.504062 58.280561 482.76039 -2221.4944 0 456100 -2221.4951 -2221.4951 1.4367669 -4.1128896 -0.84600996 9.2692002 -2221.4951 0 456200 -2221.4951 -2221.4951 0.56268455 -1.0704869 0.71591958 2.042621 -2221.4951 0 456300 -2221.4951 -2221.4951 -0.853372 -0.5465839 -1.7745058 -0.23902632 -2221.4951 0 456400 -2221.4951 -2221.4951 0.30118594 0.28058169 0.28264175 0.34033439 -2221.4951 0 456500 -2221.4951 -2221.4951 0.0015804777 -0.0011529965 0.011884993 -0.0059905632 -2221.4951 0 456600 -2221.4951 -2221.4951 0.041225749 0.096139156 0.015068835 0.012469256 -2221.4951 0 456700 -2221.4951 -2221.4951 -0.0019835582 -0.0034698952 -0.0024685363 -1.2242953e-05 -2221.4951 0 456769 -2221.4951 -2221.4951 -0.0031291374 -0.0027016427 -0.0026184968 -0.0040672728 -2221.4951 0 Loop time of 2.16118 on 1 procs for 701 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 = -2221.49437848 -2221.49514471 -2221.49514471 Force two-norm initial, final = 1.64871 2.81937e-05 Force max component initial, final = 1.59602 1.34466e-05 Final line search alpha, max atom move = 1 1.34466e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.58 | 1.58 | 1.58 | 0.0 | 73.11 Neigh | 0.30162 | 0.30162 | 0.30162 | 0.0 | 13.96 Comm | 0.068359 | 0.068359 | 0.068359 | 0.0 | 3.16 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.04 Other | | 0.2101 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 212 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456769 -2221.5762 -2221.5762 -140.3134 44.050994 -43.404429 -421.58678 -2221.5762 0 456800 -2221.5767 -2221.5767 13.114891 23.478528 5.5193287 10.346817 -2221.5767 0 456900 -2221.5768 -2221.5768 9.9006083 3.462713 4.511725 21.727387 -2221.5768 0 457000 -2221.5768 -2221.5768 -3.1271021 -8.2788959 0.070612688 -1.1730231 -2221.5768 0 457100 -2221.5768 -2221.5768 -0.57403375 -0.82181831 -0.59985615 -0.30042679 -2221.5768 0 457200 -2221.5768 -2221.5768 -0.23900589 -0.483175 -0.30849766 0.074655005 -2221.5768 0 457300 -2221.5768 -2221.5768 0.14676831 0.28837146 0.059691515 0.092241965 -2221.5768 0 457400 -2221.5768 -2221.5768 -0.013890651 -0.18012771 -0.059142905 0.19759866 -2221.5768 0 457500 -2221.5768 -2221.5768 0.010069561 0.21231765 0.20428102 -0.38638999 -2221.5768 0 457600 -2221.5768 -2221.5768 -0.024936025 -0.01187435 0.022407044 -0.085340768 -2221.5768 0 457700 -2221.5768 -2221.5768 -0.044340791 -0.044547886 -0.038547813 -0.049926675 -2221.5768 0 457718 -2221.5768 -2221.5768 -0.043221461 -0.053336117 -0.051197418 -0.025130848 -2221.5768 0 Loop time of 1.8888 on 1 procs for 949 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 = -2221.57620874 -2221.57676414 -2221.57676414 Force two-norm initial, final = 1.43128 0.000270095 Force max component initial, final = 1.39384 0.000176332 Final line search alpha, max atom move = 1 0.000176332 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3697 | 1.3697 | 1.3697 | 0.0 | 72.52 Neigh | 0.28362 | 0.28362 | 0.28362 | 0.0 | 15.02 Comm | 0.065405 | 0.065405 | 0.065405 | 0.0 | 3.46 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.06 Other | | 0.1687 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 232 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457718 -2221.8292 -2221.8292 -411.36681 170.60855 -138.42983 -1266.2792 -2221.8292 0 457800 -2221.8344 -2221.8344 -26.284483 -54.558717 -17.93697 -6.3577634 -2221.8344 0 457900 -2221.8346 -2221.8346 1.1491784 -10.492346 12.303539 1.6363415 -2221.8346 0 458000 -2221.8346 -2221.8346 0.68436297 3.2180608 -0.25390416 -0.91106775 -2221.8346 0 458100 -2221.8346 -2221.8346 -0.096284939 -2.2119771 2.0349922 -0.11186994 -2221.8346 0 458200 -2221.8346 -2221.8346 0.066772908 0.096437056 -0.034584656 0.13846632 -2221.8346 0 458300 -2221.8346 -2221.8346 0.00054482877 -0.0049106144 0.018791494 -0.012246393 -2221.8346 0 458400 -2221.8346 -2221.8346 -0.0018363423 -0.0011781672 -0.003397227 -0.00093363256 -2221.8346 0 458479 -2221.8346 -2221.8346 0.00020473161 0.00035867518 0.00010304342 0.00015247623 -2221.8346 0 Loop time of 1.98452 on 1 procs for 761 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 = -2221.82921588 -2221.83462035 -2221.83462035 Force two-norm initial, final = 4.32221 1.35128e-06 Force max component initial, final = 4.18639 1.18566e-06 Final line search alpha, max atom move = 1 1.18566e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3049 | 1.3049 | 1.3049 | 0.0 | 65.75 Neigh | 0.38071 | 0.38071 | 0.38071 | 0.0 | 19.18 Comm | 0.10961 | 0.10961 | 0.10961 | 0.0 | 5.52 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.04 Other | | 0.1884 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 250 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458479 -2222.254 -2222.254 -668.56377 265.21154 -200.99981 -2069.903 -2222.254 0 458500 -2222.2666 -2222.2666 -42.188567 -105.03009 -37.596773 16.061157 -2222.2666 0 458600 -2222.269 -2222.269 13.606543 6.2228633 -6.3820108 40.978778 -2222.269 0 458700 -2222.2692 -2222.2692 -12.619783 -1.7414228 -0.69015315 -35.427773 -2222.2692 0 458800 -2222.2692 -2222.2692 -0.032116071 -2.3646558 -0.56380662 2.8321142 -2222.2692 0 458900 -2222.2692 -2222.2692 -0.27894857 -0.35428947 -0.16911122 -0.31344501 -2222.2692 0 459000 -2222.2692 -2222.2692 0.010236287 0.010546456 0.014508396 0.0056540094 -2222.2692 0 459100 -2222.2692 -2222.2692 -0.64604911 -0.52497001 -0.69247084 -0.72070647 -2222.2692 0 459200 -2222.2692 -2222.2692 0.029166431 0.052450337 0.013157963 0.021890993 -2222.2692 0 459300 -2222.2692 -2222.2692 0.0023730347 0.0021912944 0.00078167067 0.0041461389 -2222.2692 0 459400 -2222.2692 -2222.2692 -0.0024568726 -0.007359772 -0.00057222915 0.0005613832 -2222.2692 0 459500 -2222.2692 -2222.2692 -0.0015013266 -0.00076339997 0.00016480761 -0.0039053873 -2222.2692 0 459600 -2222.2692 -2222.2692 4.5214471e-06 2.6617811e-05 7.0316585e-05 -8.3370054e-05 -2222.2692 0 459700 -2222.2692 -2222.2692 6.6756331e-07 -5.5460167e-07 5.9615883e-07 1.9611328e-06 -2222.2692 0 459742 -2222.2692 -2222.2692 1.2784844e-06 1.7834484e-06 7.4772073e-07 1.304284e-06 -2222.2692 0 Loop time of 3.11427 on 1 procs for 1263 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 = -2222.25403206 -2222.26921359 -2222.26921359 Force two-norm initial, final = 7.05423 7.74023e-09 Force max component initial, final = 6.84251 5.8944e-09 Final line search alpha, max atom move = 1 5.8944e-09 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.203 | 2.203 | 2.203 | 0.0 | 70.74 Neigh | 0.5384 | 0.5384 | 0.5384 | 0.0 | 17.29 Comm | 0.10541 | 0.10541 | 0.10541 | 0.0 | 3.38 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.04 Other | | 0.2658 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 372 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459742 -2222.8516 -2222.8516 -932.44799 339.86412 -281.0696 -2856.1385 -2222.8516 0 459800 -2222.8791 -2222.8791 -49.37516 -160.17626 -126.67151 138.72229 -2222.8791 0 459900 -2222.8807 -2222.8807 -13.474551 -13.032567 -29.914855 2.5237704 -2222.8807 0 460000 -2222.8807 -2222.8807 -1.037457 -4.1237455 0.41595105 0.59542332 -2222.8807 0 460100 -2222.8808 -2222.8808 -0.3910488 -0.48479073 -0.31419288 -0.37416279 -2222.8808 0 460200 -2222.8808 -2222.8808 0.067492384 0.15296139 0.011820775 0.037694989 -2222.8808 0 460300 -2222.8808 -2222.8808 -0.059295307 -0.016601906 -0.11746291 -0.043821102 -2222.8808 0 460400 -2222.8808 -2222.8808 -0.018844523 -0.0045869015 -0.0043602921 -0.047586375 -2222.8808 0 460500 -2222.8808 -2222.8808 0.00017036858 0.00022530506 9.6523634e-05 0.00018927705 -2222.8808 0 460600 -2222.8808 -2222.8808 2.3216809e-05 -4.5607321e-05 9.5083789e-05 2.0173958e-05 -2222.8808 0 460700 -2222.8808 -2222.8808 5.4318829e-08 9.027761e-07 -5.259838e-07 -2.1383581e-07 -2222.8808 0 460755 -2222.8808 -2222.8808 -1.6941361e-07 2.8079204e-08 -7.5732349e-08 -4.6058768e-07 -2222.8808 0 Loop time of 2.0436 on 1 procs for 1013 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.85157752 -2222.88075662 -2222.88075662 Force two-norm initial, final = 9.72441 1.558e-09 Force max component initial, final = 9.43992 1.52232e-09 Final line search alpha, max atom move = 1 1.52232e-09 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3281 | 1.3281 | 1.3281 | 0.0 | 64.99 Neigh | 0.49339 | 0.49339 | 0.49339 | 0.0 | 24.14 Comm | 0.068139 | 0.068139 | 0.068139 | 0.0 | 3.33 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.05 Other | | 0.1526 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 346 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460755 -2223.62 -2223.62 -1186.5998 394.8963 -363.09271 -3591.6031 -2223.62 0 460800 -2223.6646 -2223.6646 199.42269 -276.49747 486.07637 388.68915 -2223.6646 0 460900 -2223.6669 -2223.6669 -11.207816 6.3643928 10.077954 -50.065794 -2223.6669 0 461000 -2223.667 -2223.667 1.6298326 4.4782425 -0.2702446 0.68149974 -2223.667 0 461100 -2223.667 -2223.667 -0.92394698 -1.6682737 -0.62903669 -0.47453049 -2223.667 0 461200 -2223.667 -2223.667 0.07505511 0.14242682 -0.11341488 0.19615339 -2223.667 0 461300 -2223.667 -2223.667 0.08963258 -0.054838053 0.39307551 -0.069339713 -2223.667 0 461400 -2223.667 -2223.667 0.15471761 -0.20809164 0.12115482 0.55108967 -2223.667 0 461481 -2223.667 -2223.667 -0.0085367992 -0.0077362434 -0.003838544 -0.01403561 -2223.667 0 Loop time of 2.08504 on 1 procs for 726 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 = -2223.61995337 -2223.66702104 -2223.66702104 Force two-norm initial, final = 12.2189 0.000112885 Force max component initial, final = 11.8679 4.63792e-05 Final line search alpha, max atom move = 1 4.63792e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1811 | 1.1811 | 1.1811 | 0.0 | 56.64 Neigh | 0.65704 | 0.65704 | 0.65704 | 0.0 | 31.51 Comm | 0.096675 | 0.096675 | 0.096675 | 0.0 | 4.64 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.04 Other | | 0.1492 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 413 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461481 -2224.551 -2224.551 -1377.3028 487.13711 -417.0915 -4201.9539 -2224.551 0 461500 -2224.6079 -2224.6079 45.323578 26.781766 25.427146 83.761821 -2224.6079 0 461600 -2224.6168 -2224.6168 16.317626 20.573149 24.295508 4.0842222 -2224.6168 0 461700 -2224.6174 -2224.6174 0.32595211 0.30503408 -10.952045 11.624867 -2224.6174 0 461800 -2224.6175 -2224.6175 0.69917054 -0.36457047 1.4440382 1.0180439 -2224.6175 0 461900 -2224.6175 -2224.6175 1.2498781 4.7400224 1.7313663 -2.7217543 -2224.6175 0 462000 -2224.6175 -2224.6175 -0.16955357 -0.059160034 -0.87403823 0.42453755 -2224.6175 0 462100 -2224.6175 -2224.6175 0.16260035 0.54057229 -0.5241898 0.47141855 -2224.6175 0 462200 -2224.6175 -2224.6175 0.039794251 0.067951825 -0.081726816 0.13315774 -2224.6175 0 462300 -2224.6175 -2224.6175 -0.016413937 -0.028224598 -0.032716984 0.011699772 -2224.6175 0 462400 -2224.6175 -2224.6175 -0.002156887 -0.00094267636 -0.0072710271 0.0017430425 -2224.6175 0 462500 -2224.6175 -2224.6175 -0.018662754 -0.0044910102 -0.03147496 -0.020022291 -2224.6175 0 462534 -2224.6175 -2224.6175 -0.0044153916 -0.0045080228 -0.0087557485 1.759642e-05 -2224.6175 0 Loop time of 2.77643 on 1 procs for 1053 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 = -2224.55104168 -2224.61752475 -2224.61752475 Force two-norm initial, final = 14.3051 4.10494e-05 Force max component initial, final = 13.8806 2.89146e-05 Final line search alpha, max atom move = 1 2.89146e-05 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8062 | 1.8062 | 1.8062 | 0.0 | 65.05 Neigh | 0.5778 | 0.5778 | 0.5778 | 0.0 | 20.81 Comm | 0.11654 | 0.11654 | 0.11654 | 0.0 | 4.20 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.05 Other | | 0.2743 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 436 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462534 -2225.6214 -2225.6214 -1544.9108 537.21794 -473.33044 -4698.6198 -2225.6214 0 462600 -2225.7038 -2225.7038 -9.2888658 -7.83037 16.942073 -36.978301 -2225.7038 0 462700 -2225.7064 -2225.7064 13.772928 -29.712497 34.798438 36.232844 -2225.7064 0 462800 -2225.7064 -2225.7064 -25.375955 -23.691234 10.972906 -63.409536 -2225.7064 0 462900 -2225.7065 -2225.7065 -0.52180799 -1.0794426 -0.58758528 0.10160392 -2225.7065 0 463000 -2225.7065 -2225.7065 -0.98938878 -0.54121454 -1.3932716 -1.0336802 -2225.7065 0 463100 -2225.7065 -2225.7065 -1.7654459 0.079674956 -1.761689 -3.6143237 -2225.7065 0 463200 -2225.7065 -2225.7065 0.023120154 0.053260999 0.028591019 -0.012491557 -2225.7065 0 463253 -2225.7065 -2225.7065 -0.078667068 -0.5316138 0.43021575 -0.13460316 -2225.7065 0 Loop time of 2.37747 on 1 procs for 719 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 = -2225.62143121 -2225.70646542 -2225.70646542 Force two-norm initial, final = 15.9949 0.00230739 Force max component initial, final = 15.5159 0.00175467 Final line search alpha, max atom move = 1 0.00175467 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4572 | 1.4572 | 1.4572 | 0.0 | 61.29 Neigh | 0.67148 | 0.67148 | 0.67148 | 0.0 | 28.24 Comm | 0.091985 | 0.091985 | 0.091985 | 0.0 | 3.87 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.016889 | 0.016889 | 0.016889 | 0.0 | 0.71 Other | | 0.1397 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 405 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463253 -2226.7852 -2226.7852 -1680.4862 532.44656 -568.64393 -5005.2612 -2226.7852 0 463300 -2226.8767 -2226.8767 -34.275285 -1.6453094 -17.32405 -83.856495 -2226.8767 0 463400 -2226.882 -2226.882 1.0347756 73.919783 -80.799563 9.9841073 -2226.882 0 463500 -2226.8822 -2226.8822 -9.0871791 -7.6141577 -19.214227 -0.43315222 -2226.8822 0 463600 -2226.8822 -2226.8822 1.8779828 5.6989757 -1.9517428 1.8867155 -2226.8822 0 463700 -2226.8822 -2226.8822 -4.8296903 -16.488661 9.5291411 -7.5295516 -2226.8822 0 463800 -2226.8822 -2226.8822 1.9174913 2.8418436 1.4366754 1.4739549 -2226.8822 0 463900 -2226.8822 -2226.8822 -0.08954993 0.16820866 -0.76736687 0.33050842 -2226.8822 0 464000 -2226.8822 -2226.8822 -0.017404613 -0.02720576 -0.02198951 -0.0030185677 -2226.8822 0 464100 -2226.8822 -2226.8822 -0.025905073 -0.046894422 0.021811663 -0.052632459 -2226.8822 0 464157 -2226.8822 -2226.8822 0.00052887448 -0.0068464921 0.0072126608 0.0012204548 -2226.8822 0 Loop time of 2.22041 on 1 procs for 904 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 = -2226.78519916 -2226.88219331 -2226.88219331 Force two-norm initial, final = 17.0418 3.56065e-05 Force max component initial, final = 16.5221 2.38006e-05 Final line search alpha, max atom move = 1 2.38006e-05 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3997 | 1.3997 | 1.3997 | 0.0 | 63.04 Neigh | 0.53408 | 0.53408 | 0.53408 | 0.0 | 24.05 Comm | 0.10574 | 0.10574 | 0.10574 | 0.0 | 4.76 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.04 Other | | 0.1797 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 473 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464157 -2227.9545 -2227.9545 -1634.3126 541.22638 -582.17101 -4861.9931 -2227.9545 0 464200 -2228.0403 -2228.0403 136.93326 244.07953 194.39861 -27.67836 -2228.0403 0 464300 -2228.0477 -2228.0477 -42.767768 -14.099 87.335742 -201.54005 -2228.0477 0 464400 -2228.048 -2228.048 23.455449 15.217376 32.363401 22.785569 -2228.048 0 464500 -2228.048 -2228.048 1.9699027 -0.81181456 -1.095696 7.8172189 -2228.048 0 464600 -2228.048 -2228.048 -0.97643617 0.45400658 -0.95055614 -2.4327589 -2228.048 0 464700 -2228.048 -2228.048 -0.52189035 0.10009884 -0.31986846 -1.3459014 -2228.048 0 464800 -2228.048 -2228.048 0.042165563 0.10845907 0.15754408 -0.13950646 -2228.048 0 464900 -2228.048 -2228.048 0.027405039 0.020384443 0.044937484 0.016893191 -2228.048 0 465000 -2228.048 -2228.048 -0.027948908 -0.014528897 -0.019379827 -0.049938001 -2228.048 0 465012 -2228.048 -2228.048 -0.011872539 -0.0022089585 -0.015801666 -0.017606991 -2228.048 0 Loop time of 2.5052 on 1 procs for 855 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 = -2227.9544883 -2228.04797786 -2228.04797786 Force two-norm initial, final = 16.5766 8.52548e-05 Force max component initial, final = 16.0427 5.81e-05 Final line search alpha, max atom move = 1 5.81e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5565 | 1.5565 | 1.5565 | 0.0 | 62.13 Neigh | 0.63746 | 0.63746 | 0.63746 | 0.0 | 25.45 Comm | 0.10793 | 0.10793 | 0.10793 | 0.0 | 4.31 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.05 Other | | 0.2019 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 430 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465012 -2228.9845 -2228.9845 -1443.548 476.35288 -575.83573 -4231.1611 -2228.9845 0 465100 -2229.0534 -2229.0534 -96.455516 -287.57109 90.970225 -92.765683 -2229.0534 0 465200 -2229.0543 -2229.0543 6.6422869 -17.846211 34.096292 3.6767796 -2229.0543 0 465300 -2229.0544 -2229.0544 -29.59575 -14.581959 -73.428084 -0.77720672 -2229.0544 0 465400 -2229.0544 -2229.0544 0.11706155 -0.42064165 2.9317146 -2.1598883 -2229.0544 0 465500 -2229.0544 -2229.0544 -0.92362926 -0.56168574 1.8120311 -4.0212332 -2229.0544 0 465596 -2229.0544 -2229.0544 -0.039780772 -0.16109697 0.07234487 -0.030590216 -2229.0544 0 Loop time of 1.4493 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 = -2228.98450172 -2229.05435786 -2229.05435786 Force two-norm initial, final = 14.4503 0.000593812 Force max component initial, final = 13.9558 0.000531101 Final line search alpha, max atom move = 1 0.000531101 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8647 | 0.8647 | 0.8647 | 0.0 | 59.66 Neigh | 0.38999 | 0.38999 | 0.38999 | 0.0 | 26.91 Comm | 0.058862 | 0.058862 | 0.058862 | 0.0 | 4.06 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.05 Other | | 0.1349 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 342 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465596 -2229.6804 -2229.6804 -920.68627 434.22402 -462.28752 -2733.9953 -2229.6804 0 465600 -2229.6902 -2229.6902 -726.08041 -145.12645 1939.6071 -3972.7219 -2229.6902 0 465700 -2229.7097 -2229.7097 19.687349 30.214317 -28.574727 57.422457 -2229.7097 0 465800 -2229.7101 -2229.7101 -8.4143454 -1.6319504 -4.2142871 -19.396799 -2229.7101 0 465900 -2229.7101 -2229.7101 -0.70042932 -0.64054612 0.86404367 -2.3247855 -2229.7101 0 466000 -2229.7101 -2229.7101 -1.446342 0.67552607 -1.0495512 -3.9650008 -2229.7101 0 466100 -2229.7101 -2229.7101 -0.052791991 -0.14528449 -0.70240129 0.68930981 -2229.7101 0 466200 -2229.7101 -2229.7101 0.0072354014 0.025330752 0.0017051181 -0.0053296657 -2229.7101 0 466300 -2229.7101 -2229.7101 0.0020860831 -0.025022382 0.0028256527 0.028454978 -2229.7101 0 466379 -2229.7101 -2229.7101 0.00013254924 0.00087611627 0.00019394679 -0.00067241534 -2229.7101 0 Loop time of 2.36128 on 1 procs for 783 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 = -2229.68036584 -2229.71011549 -2229.71011549 Force two-norm initial, final = 9.4427 4.31298e-06 Force max component initial, final = 9.01474 2.88786e-06 Final line search alpha, max atom move = 1 2.88786e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4419 | 1.4419 | 1.4419 | 0.0 | 61.06 Neigh | 0.59975 | 0.59975 | 0.59975 | 0.0 | 25.40 Comm | 0.12407 | 0.12407 | 0.12407 | 0.0 | 5.25 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.04 Other | | 0.1944 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 Neighbor list builds = 384 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466379 -2229.8427 -2229.8427 -192.05951 296.87285 -278.96186 -594.08951 -2229.8427 0 466400 -2229.8438 -2229.8438 22.09829 86.360176 -35.514623 15.449317 -2229.8438 0 466500 -2229.8441 -2229.8441 0.22792264 -4.6003345 6.8237263 -1.5396239 -2229.8441 0 466600 -2229.8441 -2229.8441 -2.8373302 -4.2200432 -2.7650774 -1.5268701 -2229.8441 0 466700 -2229.8441 -2229.8441 1.0229795 1.1213291 0.10615137 1.8414582 -2229.8441 0 466800 -2229.8441 -2229.8441 0.2086367 -0.062216266 0.2870975 0.40102886 -2229.8441 0 466900 -2229.8441 -2229.8441 0.093704689 -0.037140247 0.17242164 0.14583267 -2229.8441 0 467000 -2229.8441 -2229.8441 0.035333299 0.0059543523 0.0868607 0.013184844 -2229.8441 0 467064 -2229.8441 -2229.8441 0.031477449 -1.0145619e-05 0.041221544 0.053220949 -2229.8441 0 Loop time of 1.68023 on 1 procs for 685 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 = -2229.84274866 -2229.84414565 -2229.84414565 Force two-norm initial, final = 2.40963 0.000267546 Force max component initial, final = 1.95849 0.000175452 Final line search alpha, max atom move = 1 0.000175452 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1597 | 1.1597 | 1.1597 | 0.0 | 69.02 Neigh | 0.35577 | 0.35577 | 0.35577 | 0.0 | 21.17 Comm | 0.057117 | 0.057117 | 0.057117 | 0.0 | 3.40 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.04 Other | | 0.1068 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 226 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467064 -2229.3852 -2229.3852 685.14169 135.05504 -46.918226 1967.2883 -2229.3852 0 467100 -2229.3981 -2229.3981 -33.099834 44.67267 -125.23699 -18.735181 -2229.3981 0 467200 -2229.3991 -2229.3991 37.640577 39.676514 42.826331 30.418886 -2229.3991 0 467300 -2229.3991 -2229.3991 -3.6352037 -5.1637159 -2.7109077 -3.0309874 -2229.3991 0 467400 -2229.3991 -2229.3991 0.1711292 -1.1885156 1.9796327 -0.27772952 -2229.3991 0 467500 -2229.3991 -2229.3991 0.5214352 2.9177083 -0.54004955 -0.81335315 -2229.3991 0 467600 -2229.3991 -2229.3991 0.22761244 0.25493989 0.10122076 0.32667666 -2229.3991 0 467658 -2229.3991 -2229.3991 -0.026148115 -0.038133827 -0.018207369 -0.022103148 -2229.3991 0 Loop time of 1.61694 on 1 procs for 594 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 = -2229.38520181 -2229.39907055 -2229.39907055 Force two-norm initial, final = 6.64061 0.000191596 Force max component initial, final = 6.48515 0.000125729 Final line search alpha, max atom move = 1 0.000125729 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.082 | 1.082 | 1.082 | 0.0 | 66.92 Neigh | 0.32747 | 0.32747 | 0.32747 | 0.0 | 20.25 Comm | 0.05707 | 0.05707 | 0.05707 | 0.0 | 3.53 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.04 Other | | 0.1496 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 264 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467658 -2228.4083 -2228.4083 1477.0776 -48.141573 186.09803 4293.2763 -2228.4083 0 467700 -2228.4677 -2228.4677 -3.8039898 234.18364 -145.08491 -100.5107 -2228.4677 0 467800 -2228.4715 -2228.4715 -4.3648892 -29.044071 -9.9553628 25.904766 -2228.4715 0 467900 -2228.4715 -2228.4715 -2.891103 1.3867611 -9.9762472 -0.083823026 -2228.4715 0 468000 -2228.4715 -2228.4715 0.10315549 2.2274202 -0.795304 -1.1226497 -2228.4715 0 468100 -2228.4715 -2228.4715 -0.45648694 -0.27983386 0.024628365 -1.1142553 -2228.4715 0 468200 -2228.4715 -2228.4715 -0.025318346 -0.062758913 0.024815303 -0.038011429 -2228.4715 0 468300 -2228.4715 -2228.4715 0.020078657 -0.032994711 0.097758773 -0.0045280904 -2228.4715 0 468400 -2228.4715 -2228.4715 -0.027751312 -0.030212711 -0.011371669 -0.041669557 -2228.4715 0 468500 -2228.4715 -2228.4715 -0.022039167 -0.011646043 -0.016837413 -0.037634046 -2228.4715 0 468575 -2228.4715 -2228.4715 0.025039171 0.042491735 -0.0040676918 0.036693468 -2228.4715 0 Loop time of 2.51422 on 1 procs for 917 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.40830722 -2228.47153981 -2228.47153981 Force two-norm initial, final = 14.4713 0.000273017 Force max component initial, final = 14.1547 0.000140148 Final line search alpha, max atom move = 1 0.000140148 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.661 | 1.661 | 1.661 | 0.0 | 66.07 Neigh | 0.57752 | 0.57752 | 0.57752 | 0.0 | 22.97 Comm | 0.085819 | 0.085819 | 0.085819 | 0.0 | 3.41 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.04 Other | | 0.1886 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 369 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468575 -2227.137 -2227.137 1996.8139 -277.76482 335.67008 5932.5365 -2227.137 0 468600 -2227.2393 -2227.2393 18.488187 19.842938 27.725505 7.8961184 -2227.2393 0 468700 -2227.2493 -2227.2493 14.220894 -3.1614687 41.372275 4.4518767 -2227.2493 0 468800 -2227.2505 -2227.2505 3.5736764 -12.259884 16.767243 6.2136699 -2227.2505 0 468900 -2227.2506 -2227.2506 6.3944632 0.20040646 12.227213 6.75577 -2227.2506 0 469000 -2227.2506 -2227.2506 0.37861771 -1.6341082 1.5623593 1.207602 -2227.2506 0 469100 -2227.2506 -2227.2506 -0.031035305 -0.0034580639 0.0014559465 -0.091103797 -2227.2506 0 469200 -2227.2506 -2227.2506 -0.023365167 0.0057941889 -0.14569123 0.069801541 -2227.2506 0 469300 -2227.2506 -2227.2506 0.010994346 -0.035774684 -0.15919683 0.22795455 -2227.2506 0 469400 -2227.2506 -2227.2506 -0.0014585383 0.01803825 -0.011179377 -0.011234487 -2227.2506 0 469447 -2227.2506 -2227.2506 0.0035807358 0.0033980407 -0.0010478679 0.0083920345 -2227.2506 0 Loop time of 2.6725 on 1 procs for 872 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 = -2227.13700081 -2227.25056074 -2227.25056074 Force two-norm initial, final = 20.0218 4.86951e-05 Force max component initial, final = 19.5649 2.76739e-05 Final line search alpha, max atom move = 1 2.76739e-05 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9232 | 1.9232 | 1.9232 | 0.0 | 71.96 Neigh | 0.47765 | 0.47765 | 0.47765 | 0.0 | 17.87 Comm | 0.080955 | 0.080955 | 0.080955 | 0.0 | 3.03 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.04 Other | | 0.1896 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 340 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469447 -2225.7826 -2225.7826 2233.8495 -361.45216 409.84591 6653.1548 -2225.7826 0 469500 -2225.9152 -2225.9152 -136.00857 -93.593064 64.809378 -379.24203 -2225.9152 0 469600 -2225.9209 -2225.9209 -18.869013 -11.418568 -82.006574 36.818105 -2225.9209 0 469700 -2225.9213 -2225.9213 -10.711501 -4.3276252 -18.848031 -8.9588485 -2225.9213 0 469800 -2225.9214 -2225.9214 3.4252839 3.3995763 4.4291505 2.4471251 -2225.9214 0 469900 -2225.9214 -2225.9214 0.79222593 1.0447919 0.75825315 0.57363275 -2225.9214 0 470000 -2225.9214 -2225.9214 -0.13481948 0.58523817 -0.092475356 -0.89722126 -2225.9214 0 470100 -2225.9214 -2225.9214 -0.090388691 -0.050927906 -0.13371311 -0.086525061 -2225.9214 0 470111 -2225.9214 -2225.9214 0.013577657 0.022038934 0.011496789 0.0071972469 -2225.9214 0 Loop time of 1.48084 on 1 procs for 664 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 = -2225.7825537 -2225.92136357 -2225.92136357 Force two-norm initial, final = 22.4684 0.000155018 Force max component initial, final = 21.9501 7.2753e-05 Final line search alpha, max atom move = 1 7.2753e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83219 | 0.83219 | 0.83219 | 0.0 | 56.20 Neigh | 0.45226 | 0.45226 | 0.45226 | 0.0 | 30.54 Comm | 0.082958 | 0.082958 | 0.082958 | 0.0 | 5.60 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.05 Other | | 0.1126 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 357 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470111 -2224.4833 -2224.4833 2180.0635 -504.64629 410.14108 6634.6958 -2224.4833 0 470200 -2224.6184 -2224.6184 -108.04016 -19.64695 -17.936129 -286.53741 -2224.6184 0 470300 -2224.6194 -2224.6194 -11.948081 -20.634719 -19.794086 4.5845617 -2224.6194 0 470400 -2224.6195 -2224.6195 4.5488834 5.4524999 -4.9076486 13.101799 -2224.6195 0 470500 -2224.6195 -2224.6195 -3.059948 -10.321293 -18.996605 20.138054 -2224.6195 0 470600 -2224.6195 -2224.6195 -0.10208877 -0.32644908 0.44304667 -0.4228639 -2224.6195 0 470700 -2224.6195 -2224.6195 0.22344063 0.34326342 0.18154222 0.14551625 -2224.6195 0 470800 -2224.6195 -2224.6195 -0.027988886 -0.13964465 0.16381628 -0.10813828 -2224.6195 0 470900 -2224.6195 -2224.6195 0.025760092 -0.0071290122 -0.0066823766 0.091091665 -2224.6195 0 470940 -2224.6195 -2224.6195 0.0013551153 -0.010109306 0.06933983 -0.055165177 -2224.6195 0 Loop time of 1.68064 on 1 procs for 829 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 = -2224.48327802 -2224.61952254 -2224.61952254 Force two-norm initial, final = 22.4388 0.000342393 Force max component initial, final = 21.8991 0.00022896 Final line search alpha, max atom move = 1 0.00022896 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1068 | 1.1068 | 1.1068 | 0.0 | 65.86 Neigh | 0.37792 | 0.37792 | 0.37792 | 0.0 | 22.49 Comm | 0.065642 | 0.065642 | 0.065642 | 0.0 | 3.91 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.05 Other | | 0.1292 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 395 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470940 -2223.3108 -2223.3108 2072.2645 -486.28657 434.48775 6268.5924 -2223.3108 0 471000 -2223.4256 -2223.4256 0.87783833 -24.372311 51.812365 -24.806539 -2223.4256 0 471100 -2223.4289 -2223.4289 9.9016798 10.608192 11.459575 7.6372728 -2223.4289 0 471200 -2223.429 -2223.429 -5.2845703 21.026305 -22.018483 -14.861534 -2223.429 0 471300 -2223.429 -2223.429 0.10124774 -1.2722814 2.712727 -1.1367024 -2223.429 0 471400 -2223.429 -2223.429 -0.090373853 -0.18960528 -0.29611034 0.21459407 -2223.429 0 471500 -2223.429 -2223.429 -0.22901219 -0.39902892 -0.60223804 0.31423039 -2223.429 0 471600 -2223.429 -2223.429 0.032542164 0.072708045 -0.0093374708 0.034255919 -2223.429 0 471700 -2223.429 -2223.429 -0.00021803793 -0.0009240613 -0.0022077685 0.002477716 -2223.429 0 471800 -2223.429 -2223.429 -5.785507e-06 -3.6044158e-06 -1.6243434e-05 2.4913283e-06 -2223.429 0 471900 -2223.429 -2223.429 1.992997e-08 -4.0537915e-08 1.9852882e-07 -9.8200997e-08 -2223.429 0 471963 -2223.429 -2223.429 -3.7698684e-08 -9.7771544e-08 1.9064115e-08 -3.4388622e-08 -2223.429 0 Loop time of 2.48052 on 1 procs for 1023 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 = -2223.31078879 -2223.42902367 -2223.42902367 Force two-norm initial, final = 21.2022 3.54243e-10 Force max component initial, final = 20.7001 3.23033e-10 Final line search alpha, max atom move = 1 3.23033e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6311 | 1.6311 | 1.6311 | 0.0 | 65.76 Neigh | 0.5308 | 0.5308 | 0.5308 | 0.0 | 21.40 Comm | 0.10096 | 0.10096 | 0.10096 | 0.0 | 4.07 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.05 Other | | 0.2163 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 384 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471963 -2222.3011 -2222.3011 1765.2567 -491.14903 349.88601 5437.0332 -2222.3011 0 472000 -2222.3857 -2222.3857 262.04473 243.16871 322.34841 220.61707 -2222.3857 0 472100 -2222.3919 -2222.3919 -0.63857444 13.855353 -15.27852 -0.49255627 -2222.3919 0 472200 -2222.392 -2222.392 10.006453 8.444528 10.2635 11.311332 -2222.392 0 472300 -2222.392 -2222.392 -1.0938573 -0.55727904 -0.4602213 -2.2640714 -2222.392 0 472400 -2222.392 -2222.392 -1.7498796 -1.4822439 -4.1046521 0.33725727 -2222.392 0 472500 -2222.392 -2222.392 -0.0031929818 -0.028149068 -0.009129718 0.02769984 -2222.392 0 472600 -2222.392 -2222.392 0.25436321 0.3296467 0.3220336 0.11140933 -2222.392 0 472678 -2222.392 -2222.392 0.0027616751 0.020131933 -0.016500397 0.0046534897 -2222.392 0 Loop time of 1.85378 on 1 procs for 715 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 = -2222.30105944 -2222.39203965 -2222.39203965 Force two-norm initial, final = 18.4127 0.000225176 Force max component initial, final = 17.9622 6.65398e-05 Final line search alpha, max atom move = 1 6.65398e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0678 | 1.0678 | 1.0678 | 0.0 | 57.60 Neigh | 0.55471 | 0.55471 | 0.55471 | 0.0 | 29.92 Comm | 0.079869 | 0.079869 | 0.079869 | 0.0 | 4.31 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.05 Other | | 0.1503 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 408 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472678 -2221.4612 -2221.4612 1500.125 -441.12195 298.12382 4643.3731 -2221.4612 0 472700 -2221.5181 -2221.5181 -343.28972 -1088.7289 268.70843 -209.84865 -2221.5181 0 472800 -2221.5263 -2221.5263 43.809627 16.161123 46.924339 68.34342 -2221.5263 0 472900 -2221.5265 -2221.5265 -16.310923 0.22501156 -16.282272 -32.875508 -2221.5265 0 473000 -2221.5265 -2221.5265 -1.1587934 -1.4498154 -0.69290419 -1.3336608 -2221.5265 0 473100 -2221.5265 -2221.5265 -0.83294892 -0.12132737 -2.5090632 0.1315438 -2221.5265 0 473200 -2221.5265 -2221.5265 0.023214755 0.071085881 0.079535406 -0.080977021 -2221.5265 0 473300 -2221.5265 -2221.5265 -0.0024527232 -0.036536107 0.090140605 -0.060962668 -2221.5265 0 473400 -2221.5265 -2221.5265 0.062330981 0.064531173 0.05432936 0.068132409 -2221.5265 0 473500 -2221.5265 -2221.5265 -0.001928789 -0.010732015 -0.0083178742 0.013263523 -2221.5265 0 473600 -2221.5265 -2221.5265 2.7135448e-05 0.000246721 3.6564406e-05 -0.00020187906 -2221.5265 0 473700 -2221.5265 -2221.5265 1.9361878e-06 -2.9771674e-05 3.011873e-06 3.2568365e-05 -2221.5265 0 473800 -2221.5265 -2221.5265 1.9599761e-07 -6.9238371e-06 8.4161523e-06 -9.0432234e-07 -2221.5265 0 473833 -2221.5265 -2221.5265 -5.1791691e-08 1.046659e-06 -1.6973004e-06 4.9526638e-07 -2221.5265 0 Loop time of 2.51866 on 1 procs for 1155 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 = -2221.46119148 -2221.52652393 -2221.52652393 Force two-norm initial, final = 15.7239 6.82557e-09 Force max component initial, final = 15.3462 5.61126e-09 Final line search alpha, max atom move = 1 5.61126e-09 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.666 | 1.666 | 1.666 | 0.0 | 66.15 Neigh | 0.50841 | 0.50841 | 0.50841 | 0.0 | 20.19 Comm | 0.10824 | 0.10824 | 0.10824 | 0.0 | 4.30 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.05 Other | | 0.2344 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 366 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473833 -2220.7946 -2220.7946 1179.4197 -359.48176 231.4699 3666.2709 -2220.7946 0 473900 -2220.8354 -2220.8354 -70.394737 -150.18131 -31.405269 -29.597631 -2220.8354 0 474000 -2220.8364 -2220.8364 -48.948002 13.938078 -45.326546 -115.45554 -2220.8364 0 474100 -2220.8364 -2220.8364 -0.17624261 -0.26991435 -0.51230413 0.25349066 -2220.8364 0 474200 -2220.8364 -2220.8364 3.7640691 4.9288307 18.416676 -12.053299 -2220.8364 0 474300 -2220.8364 -2220.8364 -0.19515773 -0.13240994 0.22422684 -0.67729008 -2220.8364 0 474400 -2220.8364 -2220.8364 0.042135605 0.062522057 0.014923614 0.048961144 -2220.8364 0 474500 -2220.8364 -2220.8364 0.0034674614 -0.011653645 0.017186975 0.0048690547 -2220.8364 0 474600 -2220.8364 -2220.8364 -0.00014638563 -0.00016364683 -0.00012047805 -0.00015503199 -2220.8364 0 474636 -2220.8364 -2220.8364 1.312059e-08 7.0171854e-07 -5.590768e-07 -1.0327997e-07 -2220.8364 0 Loop time of 1.70401 on 1 procs for 803 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 = -2220.79455331 -2220.83640946 -2220.83640946 Force two-norm initial, final = 12.4231 3.55479e-09 Force max component initial, final = 12.1211 2.32068e-09 Final line search alpha, max atom move = 1 2.32068e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1767 | 1.1767 | 1.1767 | 0.0 | 69.06 Neigh | 0.32941 | 0.32941 | 0.32941 | 0.0 | 19.33 Comm | 0.061694 | 0.061694 | 0.061694 | 0.0 | 3.62 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.05 Other | | 0.1351 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 288 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474636 -2220.2977 -2220.2977 855.0286 -319.36147 159.55775 2724.8895 -2220.2977 0 474700 -2220.3205 -2220.3205 -142.6877 -173.58602 -243.35947 -11.117599 -2220.3205 0 474800 -2220.3211 -2220.3211 -7.4101468 8.6276386 4.0588741 -34.916953 -2220.3211 0 474900 -2220.3212 -2220.3212 -0.052185925 -10.380899 7.9674582 2.2568831 -2220.3212 0 475000 -2220.3212 -2220.3212 -0.36718861 -0.77114241 -0.20736575 -0.12305768 -2220.3212 0 475100 -2220.3212 -2220.3212 -4.109641 -5.8457349 -0.80899845 -5.6741895 -2220.3212 0 475200 -2220.3212 -2220.3212 0.27575858 0.32234729 0.25793435 0.24699409 -2220.3212 0 475210 -2220.3212 -2220.3212 0.13962759 0.21903432 0.060428955 0.13941949 -2220.3212 0 Loop time of 1.64939 on 1 procs for 574 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 = -2220.29772659 -2220.3211963 -2220.3211963 Force two-norm initial, final = 9.24988 0.000983135 Force max component initial, final = 9.01131 0.000724523 Final line search alpha, max atom move = 1 0.000724523 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98975 | 0.98975 | 0.98975 | 0.0 | 60.01 Neigh | 0.46145 | 0.46145 | 0.46145 | 0.0 | 27.98 Comm | 0.065644 | 0.065644 | 0.065644 | 0.0 | 3.98 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.04 Other | | 0.1317 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 332 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475210 -2219.9677 -2219.9677 576.05623 -206.53921 115.30517 1819.4027 -2219.9677 0 475300 -2219.9781 -2219.9781 27.521996 55.002842 54.477923 -26.914778 -2219.9781 0 475400 -2219.9783 -2219.9783 -0.45585753 -2.5787356 1.3033765 -0.092213467 -2219.9783 0 475500 -2219.9783 -2219.9783 0.12253737 -0.73582601 0.082420021 1.0210181 -2219.9783 0 475600 -2219.9783 -2219.9783 -0.22489248 -0.62020428 0.4489262 -0.50339936 -2219.9783 0 475700 -2219.9783 -2219.9783 -0.17566165 -0.092301229 -0.16679396 -0.26788976 -2219.9783 0 475800 -2219.9783 -2219.9783 -0.078129772 -0.057127315 -0.09346054 -0.083801461 -2219.9783 0 475900 -2219.9783 -2219.9783 -0.26081957 -0.3265795 -0.32141643 -0.13446279 -2219.9783 0 476000 -2219.9783 -2219.9783 -0.030650939 -0.029665163 -0.073593529 0.011305874 -2219.9783 0 476010 -2219.9783 -2219.9783 -0.0001721623 -0.098133678 0.043303745 0.054313447 -2219.9783 0 Loop time of 1.5848 on 1 procs for 800 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 = -2219.96769452 -2219.97828353 -2219.97828353 Force two-norm initial, final = 6.17418 0.000483772 Force max component initial, final = 6.01809 0.000324651 Final line search alpha, max atom move = 1 0.000324651 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.08 | 1.08 | 1.08 | 0.0 | 68.15 Neigh | 0.29929 | 0.29929 | 0.29929 | 0.0 | 18.88 Comm | 0.060974 | 0.060974 | 0.060974 | 0.0 | 3.85 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.06 Other | | 0.1434 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 279 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476010 -2219.8024 -2219.8024 299.55752 -75.971775 57.15149 917.49284 -2219.8024 0 476100 -2219.8051 -2219.8051 -115.74806 -95.7745 -126.00639 -125.46329 -2219.8051 0 476200 -2219.8051 -2219.8051 -1.68185 1.2693873 -3.3265317 -2.9884055 -2219.8051 0 476300 -2219.8051 -2219.8051 -1.11554 -2.2133467 1.4897908 -2.623064 -2219.8051 0 476400 -2219.8051 -2219.8051 1.1513074 2.4424295 -1.0932706 2.1047633 -2219.8051 0 476500 -2219.8051 -2219.8051 0.23093337 0.35675611 0.21080546 0.12523853 -2219.8051 0 476600 -2219.8051 -2219.8051 -0.0003415764 0.00020853202 -0.001172232 -6.1029226e-05 -2219.8051 0 476617 -2219.8051 -2219.8051 0.0011069941 0.0024482335 0.0043086895 -0.0034359407 -2219.8051 0 Loop time of 1.54865 on 1 procs for 607 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 = -2219.80240157 -2219.80512145 -2219.80512145 Force two-norm initial, final = 3.10441 2.06428e-05 Force max component initial, final = 3.03526 1.4255e-05 Final line search alpha, max atom move = 1 1.4255e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9997 | 0.9997 | 0.9997 | 0.0 | 64.55 Neigh | 0.35688 | 0.35688 | 0.35688 | 0.0 | 23.04 Comm | 0.05485 | 0.05485 | 0.05485 | 0.0 | 3.54 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.05 Other | | 0.1363 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 292 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476617 -2219.7995 -2219.7995 4.6853794 -10.174207 8.9715715 15.258773 -2219.7995 0 476689 -2219.7995 -2219.7995 0.070466718 0.30893019 -0.011780756 -0.085749283 -2219.7995 0 Loop time of 0.136565 on 1 procs for 72 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.79950022 -2219.79950296 -2219.79950296 Force two-norm initial, final = 0.0705007 0.00117113 Force max component initial, final = 0.050483 0.00102208 Final line search alpha, max atom move = 1 0.00102208 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096682 | 0.096682 | 0.096682 | 0.0 | 70.80 Neigh | 0.021351 | 0.021351 | 0.021351 | 0.0 | 15.63 Comm | 0.005373 | 0.005373 | 0.005373 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.06 Other | | 0.01308 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476689 -2219.9603 -2219.9603 -250.81392 113.53663 -49.892216 -816.08617 -2219.9603 0 476700 -2219.9621 -2219.9621 6.4118503 40.850768 -95.65076 74.035542 -2219.9621 0 476800 -2219.9625 -2219.9625 -29.271381 -26.038534 -68.942157 7.166549 -2219.9625 0 476900 -2219.9625 -2219.9625 -2.0912388 1.1819817 0.75823189 -8.2139301 -2219.9625 0 477000 -2219.9625 -2219.9625 -0.094176707 -0.030004813 -0.2280443 -0.024481009 -2219.9625 0 477100 -2219.9625 -2219.9625 -0.11443573 -0.12309598 0.20890057 -0.42911178 -2219.9625 0 477126 -2219.9625 -2219.9625 -0.072132601 -0.06833987 -0.066207332 -0.0818506 -2219.9625 0 Loop time of 1.46112 on 1 procs for 437 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.96026869 -2219.96252039 -2219.96252039 Force two-norm initial, final = 2.77845 0.000503304 Force max component initial, final = 2.69999 0.0002708 Final line search alpha, max atom move = 1 0.0002708 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.855 | 0.855 | 0.855 | 0.0 | 58.52 Neigh | 0.45236 | 0.45236 | 0.45236 | 0.0 | 30.96 Comm | 0.055105 | 0.055105 | 0.055105 | 0.0 | 3.77 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.04 Other | | 0.09799 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 214 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477126 -2220.2846 -2220.2846 -521.13021 190.65086 -100.51731 -1653.5242 -2220.2846 0 477200 -2220.2937 -2220.2937 4.7747928 11.596196 10.31993 -7.5917475 -2220.2937 0 477300 -2220.294 -2220.294 -1.8115717 -1.8317722 -6.7661906 3.1632476 -2220.294 0 477400 -2220.294 -2220.294 -0.94043977 -4.1115041 0.61621814 0.6739666 -2220.294 0 477500 -2220.294 -2220.294 -0.010975094 -0.052154904 0.21483773 -0.1956081 -2220.294 0 477581 -2220.294 -2220.294 -0.12418177 -0.17102672 -0.18460584 -0.016912736 -2220.294 0 Loop time of 1.10644 on 1 procs for 455 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 = -2220.28460789 -2220.29398369 -2220.29398369 Force two-norm initial, final = 5.61228 0.000837157 Force max component initial, final = 5.47026 0.000610645 Final line search alpha, max atom move = 1 0.000610645 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69475 | 0.69475 | 0.69475 | 0.0 | 62.79 Neigh | 0.28945 | 0.28945 | 0.28945 | 0.0 | 26.16 Comm | 0.037332 | 0.037332 | 0.037332 | 0.0 | 3.37 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.04 Other | | 0.08432 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 252 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477581 -2220.7753 -2220.7753 -780.23596 263.16908 -143.95379 -2459.9232 -2220.7753 0 477600 -2220.7934 -2220.7934 -54.360708 -99.869017 -33.441099 -29.772007 -2220.7934 0 477700 -2220.7964 -2220.7964 -23.540788 5.0345576 -76.035136 0.37821554 -2220.7964 0 477800 -2220.7965 -2220.7965 0.21551117 -0.93468648 5.8602957 -4.2790757 -2220.7965 0 477900 -2220.7965 -2220.7965 0.35431438 0.27962592 0.38719873 0.39611849 -2220.7965 0 478000 -2220.7965 -2220.7965 -0.41374015 -0.22705536 -0.40738377 -0.60678131 -2220.7965 0 478100 -2220.7965 -2220.7965 -0.033304277 -0.080638891 0.2207428 -0.24001674 -2220.7965 0 478126 -2220.7965 -2220.7965 -0.042094029 -0.11363145 0.045081329 -0.057731961 -2220.7965 0 Loop time of 1.20719 on 1 procs for 545 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.77533524 -2220.79651833 -2220.79651833 Force two-norm initial, final = 8.3409 0.000621864 Force max component initial, final = 8.13691 0.000375783 Final line search alpha, max atom move = 1 0.000375783 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7841 | 0.7841 | 0.7841 | 0.0 | 64.95 Neigh | 0.29235 | 0.29235 | 0.29235 | 0.0 | 24.22 Comm | 0.041273 | 0.041273 | 0.041273 | 0.0 | 3.42 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.05 Other | | 0.08874 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 278 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478126 -2221.4363 -2221.4363 -1060.3903 301.49263 -219.94454 -3262.719 -2221.4363 0 478200 -2221.4733 -2221.4733 -209.59604 -318.01785 -49.107348 -261.66291 -2221.4733 0 478300 -2221.4739 -2221.4739 -9.6590769 -12.299602 -5.7149612 -10.962668 -2221.4739 0 478400 -2221.474 -2221.474 -0.62059749 0.18211873 -0.47491293 -1.5689983 -2221.474 0 478500 -2221.474 -2221.474 -8.8159313 -9.7382118 -0.94342871 -15.766153 -2221.474 0 478600 -2221.474 -2221.474 -0.031369738 0.20609514 -1.4457793 1.1455749 -2221.474 0 478700 -2221.474 -2221.474 -0.058091215 -0.084460367 -0.064744054 -0.025069225 -2221.474 0 478800 -2221.474 -2221.474 0.024410679 0.015284156 0.050457345 0.0074905378 -2221.474 0 478803 -2221.474 -2221.474 0.05949481 0.015506127 0.092936466 0.070041838 -2221.474 0 Loop time of 1.4811 on 1 procs for 677 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 = -2221.43625397 -2221.47395924 -2221.47395924 Force two-norm initial, final = 11.0508 0.000391356 Force max component initial, final = 10.7902 0.000307274 Final line search alpha, max atom move = 1 0.000307274 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96921 | 0.96921 | 0.96921 | 0.0 | 65.44 Neigh | 0.32729 | 0.32729 | 0.32729 | 0.0 | 22.10 Comm | 0.051671 | 0.051671 | 0.051671 | 0.0 | 3.49 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.05 Other | | 0.1321 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 304 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478803 -2222.2693 -2222.2693 -1292.5927 355.62498 -253.9917 -3979.4114 -2222.2693 0 478900 -2222.3257 -2222.3257 0.028690204 -8.5901168 126.01039 -117.3342 -2222.3257 0 479000 -2222.3272 -2222.3272 6.114204 8.2624494 -3.3909645 13.471127 -2222.3272 0 479100 -2222.3273 -2222.3273 0.787769 1.2172104 -0.0047129143 1.1508095 -2222.3273 0 479200 -2222.3273 -2222.3273 -0.7860491 -0.19640673 -0.58735617 -1.5743844 -2222.3273 0 479300 -2222.3273 -2222.3273 0.1195145 0.12202729 0.22790511 0.0086110937 -2222.3273 0 479400 -2222.3273 -2222.3273 0.049629153 0.0026510938 0.057316974 0.088919391 -2222.3273 0 479481 -2222.3273 -2222.3273 -0.010542011 -0.014010659 0.02428069 -0.041896066 -2222.3273 0 Loop time of 2.38424 on 1 procs for 678 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.26932906 -2222.32727427 -2222.32727427 Force two-norm initial, final = 13.4736 0.000237872 Force max component initial, final = 13.1567 0.000138518 Final line search alpha, max atom move = 1 0.000138518 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3781 | 1.3781 | 1.3781 | 0.0 | 57.80 Neigh | 0.74026 | 0.74026 | 0.74026 | 0.0 | 31.05 Comm | 0.11167 | 0.11167 | 0.11167 | 0.0 | 4.68 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.03 Other | | 0.1533 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 364 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479481 -2223.2721 -2223.2721 -1507.9842 405.17546 -289.93445 -4639.1935 -2223.2721 0 479500 -2223.3409 -2223.3409 -225.80725 -1.4209471 -5.268011 -670.73278 -2223.3409 0 479600 -2223.3519 -2223.3519 181.9766 461.08233 87.211448 -2.3639709 -2223.3519 0 479700 -2223.3524 -2223.3524 -2.5001966 -6.4395246 -1.7738275 0.71276222 -2223.3524 0 479800 -2223.3525 -2223.3525 -1.010785 -3.4354076 -0.44319388 0.8462465 -2223.3525 0 479900 -2223.3525 -2223.3525 0.28746889 0.018270426 0.046321347 0.79781491 -2223.3525 0 480000 -2223.3525 -2223.3525 -0.47224543 -2.1717577 1.6985192 -0.94349783 -2223.3525 0 480100 -2223.3525 -2223.3525 0.021790226 0.049736247 -0.023820748 0.039455178 -2223.3525 0 480200 -2223.3525 -2223.3525 -0.029103248 -0.024351116 -0.028838504 -0.034120125 -2223.3525 0 480300 -2223.3525 -2223.3525 -0.00010055571 -0.00024705424 -0.00035836967 0.00030375677 -2223.3525 0 480400 -2223.3525 -2223.3525 -9.5694606e-07 6.0745793e-06 -1.8579986e-05 9.6345685e-06 -2223.3525 0 480413 -2223.3525 -2223.3525 5.1249954e-07 1.5616535e-07 -3.3179444e-07 1.7131277e-06 -2223.3525 0 Loop time of 2.83774 on 1 procs for 932 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 = -2223.27212572 -2223.35247152 -2223.35247152 Force two-norm initial, final = 15.7038 7.356e-09 Force max component initial, final = 15.3328 5.66209e-09 Final line search alpha, max atom move = 1 5.66209e-09 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7478 | 1.7478 | 1.7478 | 0.0 | 61.59 Neigh | 0.73417 | 0.73417 | 0.73417 | 0.0 | 25.87 Comm | 0.12146 | 0.12146 | 0.12146 | 0.0 | 4.28 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.04 Other | | 0.2331 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 382 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480413 -2224.4285 -2224.4285 -1705.0059 408.57973 -337.70973 -5185.8878 -2224.4285 0 480500 -2224.5269 -2224.5269 97.784344 152.789 125.71802 14.846014 -2224.5269 0 480600 -2224.5312 -2224.5312 -5.5876047 -2.805895 -10.27295 -3.6839689 -2224.5312 0 480700 -2224.5314 -2224.5314 0.62459824 -0.51130282 0.85912037 1.5259772 -2224.5314 0 480800 -2224.5314 -2224.5314 0.59186344 -1.8386662 3.706504 -0.092247438 -2224.5314 0 480900 -2224.5315 -2224.5315 -2.1281657 -4.4720184 -0.80660337 -1.1058753 -2224.5315 0 480964 -2224.5315 -2224.5315 0.060974149 0.060773196 0.062151491 0.059997762 -2224.5315 0 Loop time of 1.1416 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.42849196 -2224.53145031 -2224.53145031 Force two-norm initial, final = 17.545 0.000514095 Force max component initial, final = 17.133 0.000205255 Final line search alpha, max atom move = 1 0.000205255 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63577 | 0.63577 | 0.63577 | 0.0 | 55.69 Neigh | 0.37454 | 0.37454 | 0.37454 | 0.0 | 32.81 Comm | 0.049264 | 0.049264 | 0.049264 | 0.0 | 4.32 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.05 Other | | 0.08134 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 398 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480964 -2225.7058 -2225.7058 -1826.8794 385.6081 -345.2977 -5520.9487 -2225.7058 0 481000 -2225.8142 -2225.8142 -183.76892 45.473884 -759.69353 162.91288 -2225.8142 0 481100 -2225.825 -2225.825 -1.2407476 -14.615194 -4.2169769 15.109928 -2225.825 0 481200 -2225.8253 -2225.8253 24.73238 26.488473 4.5806539 43.128013 -2225.8253 0 481300 -2225.8253 -2225.8253 -1.0261886 -0.97308455 -1.5546032 -0.55087819 -2225.8253 0 481400 -2225.8253 -2225.8253 -0.61293231 -0.65207476 -0.73321722 -0.45350494 -2225.8253 0 481500 -2225.8253 -2225.8253 -0.3660036 -0.35979612 -0.3510099 -0.38720478 -2225.8253 0 481600 -2225.8253 -2225.8253 0.92735892 0.091489744 1.2258791 1.4647079 -2225.8253 0 481700 -2225.8253 -2225.8253 0.00085852253 -0.00042553073 0.00322156 -0.00022046168 -2225.8253 0 481800 -2225.8253 -2225.8253 -0.00094485248 -0.00015156981 -0.0012481574 -0.0014348303 -2225.8253 0 481900 -2225.8253 -2225.8253 -2.3170907e-05 -2.5917896e-05 -2.4164943e-05 -1.9429883e-05 -2225.8253 0 482000 -2225.8253 -2225.8253 -6.4201153e-08 2.4706427e-07 -1.264997e-07 -3.1316802e-07 -2225.8253 0 482034 -2225.8253 -2225.8253 -9.7603783e-08 -9.6880999e-08 6.3603081e-07 -8.3196116e-07 -2225.8253 0 Loop time of 3.08904 on 1 procs for 1070 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 = -2225.70581667 -2225.82529369 -2225.82529369 Force two-norm initial, final = 18.6655 3.74796e-09 Force max component initial, final = 18.2319 2.74752e-09 Final line search alpha, max atom move = 1 2.74752e-09 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0527 | 2.0527 | 2.0527 | 0.0 | 66.45 Neigh | 0.65198 | 0.65198 | 0.65198 | 0.0 | 21.11 Comm | 0.12999 | 0.12999 | 0.12999 | 0.0 | 4.21 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.04 Other | | 0.2528 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 432 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482034 -2227.0322 -2227.0322 -1838.344 334.621 -316.11315 -5533.5399 -2227.0322 0 482100 -2227.1508 -2227.1508 240.77327 -71.26379 390.42327 403.16032 -2227.1508 0 482200 -2227.154 -2227.154 -57.935561 -21.155984 -105.68401 -46.966691 -2227.154 0 482300 -2227.1544 -2227.1544 -1.7584652 -3.0313655 -5.2659615 3.0219314 -2227.1544 0 482400 -2227.1544 -2227.1544 4.042119 2.2994052 1.015973 8.8109789 -2227.1544 0 482500 -2227.1544 -2227.1544 1.1723604 7.143743 4.5101401 -8.136802 -2227.1544 0 482600 -2227.1544 -2227.1544 -0.16814212 -0.2592122 0.023285589 -0.26849976 -2227.1544 0 482700 -2227.1544 -2227.1544 -0.0029813931 -0.077577179 -0.055277257 0.12391026 -2227.1544 0 482735 -2227.1544 -2227.1544 -0.14795649 -0.13900716 -0.091069438 -0.21379287 -2227.1544 0 Loop time of 2.08429 on 1 procs for 701 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 = -2227.03218254 -2227.1543757 -2227.1543757 Force two-norm initial, final = 18.6932 0.00098217 Force max component initial, final = 18.2651 0.000705732 Final line search alpha, max atom move = 1 0.000705732 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1913 | 1.1913 | 1.1913 | 0.0 | 57.16 Neigh | 0.62824 | 0.62824 | 0.62824 | 0.0 | 30.14 Comm | 0.092083 | 0.092083 | 0.092083 | 0.0 | 4.42 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.04 Other | | 0.1716 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 412 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482735 -2228.284 -2228.284 -1710.1531 219.01333 -266.44846 -5083.0241 -2228.284 0 482800 -2228.3835 -2228.3835 1.3827087 -16.070809 -71.925326 92.14426 -2228.3835 0 482900 -2228.3871 -2228.3871 -20.718957 -35.233669 -22.489389 -4.4338126 -2228.3871 0 483000 -2228.3875 -2228.3875 -26.780853 -28.515565 -23.297883 -28.529111 -2228.3875 0 483100 -2228.3875 -2228.3875 -2.3293926 1.9898882 -11.06081 2.0827444 -2228.3875 0 483200 -2228.3875 -2228.3875 -0.66797294 -1.7540027 -0.81510445 0.56518836 -2228.3875 0 483300 -2228.3875 -2228.3875 0.33903015 0.81451976 -0.5646814 0.76725208 -2228.3875 0 483400 -2228.3875 -2228.3875 0.010519803 0.0080490829 -0.14967586 0.17318619 -2228.3875 0 483500 -2228.3875 -2228.3875 0.016374426 0.21422106 -0.22541707 0.060319293 -2228.3875 0 483600 -2228.3875 -2228.3875 -0.14507302 -0.10217242 -0.034655903 -0.29839072 -2228.3875 0 483700 -2228.3875 -2228.3875 0.0055385297 -0.030054653 0.035499198 0.011171044 -2228.3875 0 483723 -2228.3875 -2228.3875 -0.041870678 -0.065265085 -0.06814666 0.0077997115 -2228.3875 0 Loop time of 2.51538 on 1 procs for 988 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 = -2228.28398799 -2228.38753526 -2228.38753526 Force two-norm initial, final = 17.1508 0.000329206 Force max component initial, final = 16.7705 0.00022476 Final line search alpha, max atom move = 1 0.00022476 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.677 | 1.677 | 1.677 | 0.0 | 66.67 Neigh | 0.57948 | 0.57948 | 0.57948 | 0.0 | 23.04 Comm | 0.10845 | 0.10845 | 0.10845 | 0.0 | 4.31 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.04 Other | | 0.1492 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 432 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483723 -2229.2794 -2229.2794 -1352.0238 51.478689 -169.26715 -3938.283 -2229.2794 0 483800 -2229.339 -2229.339 -23.047939 -152.83692 -44.150527 127.84363 -2229.339 0 483900 -2229.341 -2229.341 -26.406268 -13.950168 -54.8899 -10.378737 -2229.341 0 484000 -2229.341 -2229.341 -8.030903 2.7490818 -9.8424537 -16.999337 -2229.341 0 484100 -2229.341 -2229.341 -0.6350349 -1.2639196 -0.46720787 -0.17397729 -2229.341 0 484200 -2229.341 -2229.341 -0.11157818 -0.52257645 0.015795003 0.17204691 -2229.341 0 484300 -2229.341 -2229.341 0.10855979 0.06198736 0.44102923 -0.17733722 -2229.341 0 484345 -2229.341 -2229.341 -0.059644951 -0.036929126 0.045924996 -0.18793072 -2229.341 0 Loop time of 1.83906 on 1 procs for 622 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 = -2229.27936091 -2229.34102973 -2229.34102973 Force two-norm initial, final = 13.2724 0.000653658 Force max component initial, final = 12.9884 0.000619836 Final line search alpha, max atom move = 1 0.000619836 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1931 | 1.1931 | 1.1931 | 0.0 | 64.87 Neigh | 0.40116 | 0.40116 | 0.40116 | 0.0 | 21.81 Comm | 0.079162 | 0.079162 | 0.079162 | 0.0 | 4.30 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.04 Other | | 0.1648 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 366 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484345 -2229.8078 -2229.8078 -692.92623 -92.943107 34.244233 -2020.0798 -2229.8078 0 484400 -2229.823 -2229.823 -16.169335 -22.755871 -9.8836676 -15.868467 -2229.823 0 484500 -2229.8236 -2229.8236 -19.554646 -28.287149 17.552421 -47.929209 -2229.8236 0 484600 -2229.8237 -2229.8237 4.6757537 -4.6279258 9.0240731 9.6311139 -2229.8237 0 484700 -2229.8237 -2229.8237 0.054083147 0.18965624 3.2554647 -3.2828715 -2229.8237 0 484800 -2229.8237 -2229.8237 -0.63415263 -1.3075466 -0.7765624 0.18165116 -2229.8237 0 484900 -2229.8237 -2229.8237 0.17693167 0.54534664 0.049885258 -0.064436878 -2229.8237 0 484929 -2229.8237 -2229.8237 -0.053221482 0.075140993 0.057815477 -0.29262092 -2229.8237 0 Loop time of 1.29099 on 1 procs for 584 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 = -2229.80779315 -2229.82366398 -2229.82366398 Force two-norm initial, final = 6.81062 0.00105402 Force max component initial, final = 6.66021 0.00096481 Final line search alpha, max atom move = 1 0.00096481 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78451 | 0.78451 | 0.78451 | 0.0 | 60.77 Neigh | 0.34285 | 0.34285 | 0.34285 | 0.0 | 26.56 Comm | 0.059098 | 0.059098 | 0.059098 | 0.0 | 4.58 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.05 Other | | 0.1037 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 320 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484929 -2229.7294 -2229.7294 131.12538 -288.96194 265.1888 417.14927 -2229.7294 0 485000 -2229.73 -2229.73 3.0262848 5.7078179 1.6170104 1.7540261 -2229.73 0 485100 -2229.73 -2229.73 1.0096791 -1.316177 1.3726207 2.9725935 -2229.73 0 485200 -2229.73 -2229.73 -0.14600906 0.15129377 -0.85780384 0.2684829 -2229.73 0 485300 -2229.73 -2229.73 0.00027057436 0.16243279 -0.21679394 0.055172873 -2229.73 0 485400 -2229.73 -2229.73 -0.05582512 -0.035263517 -0.013321752 -0.11889009 -2229.73 0 485500 -2229.73 -2229.73 0.025663876 0.037118372 0.039976544 -0.0001032896 -2229.73 0 485563 -2229.73 -2229.73 0.0027074536 0.0047762195 0.0017075502 0.0016385911 -2229.73 0 Loop time of 1.28551 on 1 procs for 634 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 = -2229.72936019 -2229.73004649 -2229.73004649 Force two-norm initial, final = 1.90879 2.5871e-05 Force max component initial, final = 1.37514 1.57461e-05 Final line search alpha, max atom move = 1 1.57461e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8549 | 0.8549 | 0.8549 | 0.0 | 66.50 Neigh | 0.28993 | 0.28993 | 0.28993 | 0.0 | 22.55 Comm | 0.044115 | 0.044115 | 0.044115 | 0.0 | 3.43 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.05 Other | | 0.09574 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 204 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485563 -2229.0776 -2229.0776 928.13998 -506.88446 486.01114 2805.2933 -2229.0776 0 485600 -2229.1026 -2229.1026 53.354702 -50.72241 227.79037 -17.003854 -2229.1026 0 485700 -2229.1059 -2229.1059 0.22473096 23.138263 -18.984642 -3.4794277 -2229.1059 0 485800 -2229.1059 -2229.1059 5.4428457 13.574508 -0.8386052 3.5926348 -2229.1059 0 485900 -2229.1059 -2229.1059 0.81430098 1.1441691 2.4078253 -1.1090914 -2229.1059 0 486000 -2229.1059 -2229.1059 -0.28793539 -0.40619612 -0.23596415 -0.22164589 -2229.1059 0 486100 -2229.1059 -2229.1059 -0.030933452 -0.0013907264 0.036894891 -0.12830452 -2229.1059 0 486200 -2229.1059 -2229.1059 0.25301625 0.26856112 0.5021408 -0.011653164 -2229.1059 0 486300 -2229.1059 -2229.1059 -0.034509062 -0.035599732 -0.027519188 -0.040408265 -2229.1059 0 486365 -2229.1059 -2229.1059 0.023954596 0.076086686 -0.023516274 0.019293374 -2229.1059 0 Loop time of 1.6144 on 1 procs for 802 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 = -2229.07761164 -2229.10588561 -2229.10588561 Force two-norm initial, final = 9.72919 0.000301704 Force max component initial, final = 9.24796 0.000250907 Final line search alpha, max atom move = 1 0.000250907 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.112 | 1.112 | 1.112 | 0.0 | 68.88 Neigh | 0.31637 | 0.31637 | 0.31637 | 0.0 | 19.60 Comm | 0.05532 | 0.05532 | 0.05532 | 0.0 | 3.43 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.05 Other | | 0.1297 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48378 ave 48378 max 48378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48378 Ave neighs/atom = 417.052 Neighbor list builds = 310 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486365 -2228.0443 -2228.0443 1611.8539 -542.84693 657.44184 4720.9669 -2228.0443 0 486400 -2228.1118 -2228.1118 62.02145 50.594705 56.691706 78.777938 -2228.1118 0 486500 -2228.117 -2228.117 110.48377 86.574642 299.61364 -54.736988 -2228.117 0 486600 -2228.118 -2228.118 -0.44197189 -2.7113882 2.2969464 -0.91147389 -2228.118 0 486700 -2228.118 -2228.118 1.7605911 4.1129489 -13.123291 14.292115 -2228.118 0 486800 -2228.118 -2228.118 0.14357218 0.12432993 -0.10041845 0.40680505 -2228.118 0 486900 -2228.118 -2228.118 0.0055998926 -0.015468348 -0.027810066 0.060078092 -2228.118 0 487000 -2228.118 -2228.118 0.24472701 0.23214933 0.41124623 0.090785475 -2228.118 0 487100 -2228.118 -2228.118 0.0026898304 -0.0092391243 -0.020838758 0.038147374 -2228.118 0 487200 -2228.118 -2228.118 2.9832662e-05 0.011929211 -0.010079343 -0.0017603707 -2228.118 0 487300 -2228.118 -2228.118 -7.1982919e-06 8.809227e-06 1.255155e-05 -4.2955653e-05 -2228.118 0 487400 -2228.118 -2228.118 -2.797062e-07 7.48734e-07 -1.0962464e-06 -4.9160621e-07 -2228.118 0 487500 -2228.118 -2228.118 -2.2099747e-08 -2.5960115e-07 3.6622265e-08 1.5667965e-07 -2228.118 0 487549 -2228.118 -2228.118 -2.4966273e-09 -1.0704916e-08 -3.0989497e-09 6.3139839e-09 -2228.118 0 Loop time of 3.17205 on 1 procs for 1184 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 = -2228.04434918 -2228.11803989 -2228.11803989 Force two-norm initial, final = 16.1349 4.83058e-11 Force max component initial, final = 15.566 3.53129e-11 Final line search alpha, max atom move = 1 3.53129e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2277 | 2.2277 | 2.2277 | 0.0 | 70.23 Neigh | 0.49774 | 0.49774 | 0.49774 | 0.0 | 15.69 Comm | 0.13176 | 0.13176 | 0.13176 | 0.0 | 4.15 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.01 Modify | 0.001435 | 0.001435 | 0.001435 | 0.0 | 0.05 Other | | 0.3131 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 304 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487549 -2226.8548 -2226.8548 1903.2617 -636.03962 693.78755 5652.0373 -2226.8548 0 487600 -2226.9541 -2226.9541 -9.3143074 27.022999 -15.712899 -39.253023 -2226.9541 0 487700 -2226.9578 -2226.9578 5.5594022 1.9003589 12.299487 2.4783605 -2226.9578 0 487800 -2226.958 -2226.958 -11.014065 4.2018114 -19.242177 -18.001828 -2226.958 0 487900 -2226.958 -2226.958 0.22566001 0.31868852 0.40801223 -0.049720734 -2226.958 0 488000 -2226.958 -2226.958 -0.17158884 0.37733777 -0.79761881 -0.094485475 -2226.958 0 488100 -2226.958 -2226.958 -0.051620247 0.14350236 -0.2372444 -0.0611187 -2226.958 0 488200 -2226.958 -2226.958 -0.68120422 -0.39084439 -0.50516942 -1.1475989 -2226.958 0 488300 -2226.958 -2226.958 0.11491765 0.076188669 0.16587841 0.10268588 -2226.958 0 488400 -2226.958 -2226.958 0.016807912 -0.0043074083 0.015419412 0.039311733 -2226.958 0 488500 -2226.958 -2226.958 0.020960506 0.085780567 -0.1511679 0.12826885 -2226.958 0 488538 -2226.958 -2226.958 0.027791387 0.0092566741 0.012677188 0.0614403 -2226.958 0 Loop time of 3.05217 on 1 procs for 989 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 = -2226.85480179 -2226.95799796 -2226.95799796 Force two-norm initial, final = 19.2781 0.000270868 Force max component initial, final = 18.6419 0.000202633 Final line search alpha, max atom move = 1 0.000202633 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0942 | 2.0942 | 2.0942 | 0.0 | 68.61 Neigh | 0.58198 | 0.58198 | 0.58198 | 0.0 | 19.07 Comm | 0.15077 | 0.15077 | 0.15077 | 0.0 | 4.94 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.04 Other | | 0.2237 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 355 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488538 -2226.2015 -2226.2015 1163.7518 258.99096 -184.00428 3416.2687 -2226.2015 0 488600 -2226.2389 -2226.2389 -30.732066 -90.773243 -66.38841 64.965456 -2226.2389 0 488700 -2226.2402 -2226.2402 -25.181955 -30.705447 -10.826287 -34.014131 -2226.2402 0 488800 -2226.2402 -2226.2402 0.70231576 6.6085278 -3.4617884 -1.0397921 -2226.2402 0 488900 -2226.2402 -2226.2402 -0.80852741 -0.41324098 -0.62175137 -1.3905899 -2226.2402 0 488965 -2226.2402 -2226.2402 -0.032294933 -0.030329176 -0.034721915 -0.031833709 -2226.2402 0 Loop time of 1.19359 on 1 procs for 427 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.20146904 -2226.24022102 -2226.24022102 Force two-norm initial, final = 11.5488 0.000252788 Force max component initial, final = 11.272 0.000114598 Final line search alpha, max atom move = 1 0.000114598 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71133 | 0.71133 | 0.71133 | 0.0 | 59.60 Neigh | 0.32939 | 0.32939 | 0.32939 | 0.0 | 27.60 Comm | 0.043303 | 0.043303 | 0.043303 | 0.0 | 3.63 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.05 Other | | 0.1089 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 278 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488965 -2224.9075 -2224.9075 2008.7357 -629.43775 556.69283 6098.9521 -2224.9075 0 489000 -2225.0161 -2225.0161 29.743083 54.865219 -43.815787 78.179817 -2225.0161 0 489100 -2225.0246 -2225.0246 9.614676 16.189467 -2.8954503 15.550012 -2225.0246 0 489200 -2225.0247 -2225.0247 6.9888598 11.653578 3.1821111 6.1308902 -2225.0247 0 489300 -2225.0247 -2225.0247 -11.199637 -12.985397 -9.6031973 -11.010318 -2225.0247 0 489400 -2225.0247 -2225.0247 0.13200439 0.035258004 0.61895887 -0.25820372 -2225.0247 0 489500 -2225.0247 -2225.0247 0.55846788 0.68746387 -0.39771337 1.3856531 -2225.0247 0 489600 -2225.0247 -2225.0247 -0.25397292 -0.24461856 -0.40886367 -0.10843653 -2225.0247 0 489693 -2225.0247 -2225.0247 0.00059148475 0.048743167 -0.032938589 -0.014030124 -2225.0247 0 Loop time of 2.04153 on 1 procs for 728 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 = -2224.90750618 -2225.02470228 -2225.02470228 Force two-norm initial, final = 20.7211 0.000212812 Force max component initial, final = 20.1285 0.000160955 Final line search alpha, max atom move = 1 0.000160955 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3294 | 1.3294 | 1.3294 | 0.0 | 65.12 Neigh | 0.46088 | 0.46088 | 0.46088 | 0.0 | 22.58 Comm | 0.076972 | 0.076972 | 0.076972 | 0.0 | 3.77 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.04 Other | | 0.1732 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 330 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489693 -2223.8169 -2223.8169 1879.766 -564.11216 502.35259 5701.0575 -2223.8169 0 489700 -2223.8849 -2223.8849 168.44813 -159.75158 6.7062737 658.38969 -2223.8849 0 489800 -2223.9163 -2223.9163 88.250888 56.8118 182.56285 25.378018 -2223.9163 0 489900 -2223.9171 -2223.9171 -5.6923942 7.5602076 -7.3946141 -17.242776 -2223.9171 0 490000 -2223.9171 -2223.9171 -11.371812 -26.675007 -17.061175 9.6207463 -2223.9171 0 490100 -2223.9171 -2223.9171 2.3768886 -3.7934073 6.3512214 4.5728517 -2223.9171 0 490200 -2223.9171 -2223.9171 -0.78163504 -0.12091434 -0.92865671 -1.2953341 -2223.9171 0 490300 -2223.9171 -2223.9171 -0.015381129 -0.12544951 0.28835715 -0.20905102 -2223.9171 0 490400 -2223.9171 -2223.9171 -0.0031072441 0.28242756 -0.29654987 0.004800581 -2223.9171 0 490500 -2223.9171 -2223.9171 0.11339882 0.73361234 0.79863155 -1.1920474 -2223.9171 0 490600 -2223.9171 -2223.9171 -0.090714419 -0.88355189 0.24512083 0.36628781 -2223.9171 0 490700 -2223.9171 -2223.9171 0.058393292 0.17206789 -0.14806031 0.15117229 -2223.9171 0 490800 -2223.9171 -2223.9171 0.017646941 0.042201022 -0.016008796 0.026748597 -2223.9171 0 490900 -2223.9171 -2223.9171 0.038154484 0.014734293 0.064562504 0.035166653 -2223.9171 0 491000 -2223.9171 -2223.9171 -0.011934779 -0.074569807 0.082070769 -0.043305301 -2223.9171 0 491100 -2223.9171 -2223.9171 0.00050504979 -6.5363954e-06 0.00042403007 0.0010976557 -2223.9171 0 491200 -2223.9171 -2223.9171 0.00020231402 0.0011632804 3.7058732e-05 -0.00059339704 -2223.9171 0 491300 -2223.9171 -2223.9171 -2.7643485e-06 9.8903558e-05 3.6237874e-05 -0.00014343448 -2223.9171 0 491329 -2223.9171 -2223.9171 -3.4965218e-05 -4.6799636e-05 -5.7357435e-05 -7.3858312e-07 -2223.9171 0 Loop time of 3.02371 on 1 procs for 1636 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 = -2223.81685621 -2223.91708268 -2223.91708268 Force two-norm initial, final = 19.3499 2.4468e-07 Force max component initial, final = 18.8233 1.89445e-07 Final line search alpha, max atom move = 1 1.89445e-07 Iterations, force evaluations = 1636 3272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1777 | 2.1777 | 2.1777 | 0.0 | 72.02 Neigh | 0.42214 | 0.42214 | 0.42214 | 0.0 | 13.96 Comm | 0.10902 | 0.10902 | 0.10902 | 0.0 | 3.61 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.01 Modify | 0.025807 | 0.025807 | 0.025807 | 0.0 | 0.85 Other | | 0.2886 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 336 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491329 -2222.882 -2222.882 1631.0234 -502.67418 433.08784 4962.6565 -2222.882 0 491400 -2222.9568 -2222.9568 79.307826 63.115416 60.35863 114.44943 -2222.9568 0 491500 -2222.9583 -2222.9583 -48.752364 -49.01614 -13.796166 -83.444785 -2222.9583 0 491600 -2222.9584 -2222.9584 0.8274633 0.94548262 1.0794692 0.4574381 -2222.9584 0 491700 -2222.9584 -2222.9584 2.9535699 0.72509155 2.1335289 6.0020891 -2222.9584 0 491800 -2222.9584 -2222.9584 -0.34794201 1.2587206 0.1762055 -2.4787521 -2222.9584 0 491900 -2222.9584 -2222.9584 0.061180741 -0.21928711 0.044498346 0.35833099 -2222.9584 0 492000 -2222.9584 -2222.9584 0.015047904 0.02544332 0.011878341 0.0078220527 -2222.9584 0 492092 -2222.9584 -2222.9584 0.022986774 -0.022542243 0.056189009 0.035313555 -2222.9584 0 Loop time of 1.99629 on 1 procs for 763 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 = -2222.88197373 -2222.95840055 -2222.95840055 Force two-norm initial, final = 16.8482 0.000232014 Force max component initial, final = 16.3919 0.000185655 Final line search alpha, max atom move = 1 0.000185655 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.305 | 1.305 | 1.305 | 0.0 | 65.37 Neigh | 0.45741 | 0.45741 | 0.45741 | 0.0 | 22.91 Comm | 0.057654 | 0.057654 | 0.057654 | 0.0 | 2.89 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.04 Other | | 0.1752 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 343 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492092 -2222.1157 -2222.1157 1327.7098 -461.34828 341.76453 4102.7132 -2222.1157 0 492100 -2222.1513 -2222.1513 -162.72363 -82.418175 -94.778854 -310.97386 -2222.1513 0 492200 -2222.168 -2222.168 6.0735501 -29.276873 -13.152973 60.650497 -2222.168 0 492300 -2222.1683 -2222.1683 -2.5556511 1.4603175 -5.8681191 -3.2591518 -2222.1683 0 492400 -2222.1683 -2222.1683 0.71970329 0.77579022 0.92533443 0.45798522 -2222.1683 0 492500 -2222.1683 -2222.1683 -0.14560175 -0.28727188 0.01019774 -0.1597311 -2222.1683 0 492600 -2222.1683 -2222.1683 -0.17476044 -0.17848062 -0.44923738 0.10343667 -2222.1683 0 492645 -2222.1683 -2222.1683 0.00029763404 -0.0042920258 0.0039490143 0.0012359136 -2222.1683 0 Loop time of 1.7707 on 1 procs for 553 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 = -2222.11569522 -2222.16833144 -2222.16833144 Force two-norm initial, final = 13.9408 3.86629e-05 Force max component initial, final = 13.5564 1.41869e-05 Final line search alpha, max atom move = 1 1.41869e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0481 | 1.0481 | 1.0481 | 0.0 | 59.19 Neigh | 0.57416 | 0.57416 | 0.57416 | 0.0 | 32.43 Comm | 0.047577 | 0.047577 | 0.047577 | 0.0 | 2.69 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.04 Other | | 0.1 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 314 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492645 -2221.5215 -2221.5215 1054.9039 -360.10107 273.59859 3251.2143 -2221.5215 0 492700 -2221.5525 -2221.5525 -116.70415 -375.45484 188.90582 -163.56342 -2221.5525 0 492800 -2221.5538 -2221.5538 102.26563 82.089147 124.33826 100.36947 -2221.5538 0 492900 -2221.5541 -2221.5541 3.8039608 3.929072 5.0256312 2.4571793 -2221.5541 0 493000 -2221.5541 -2221.5541 -0.16120188 1.2871505 -1.1388351 -0.63192107 -2221.5541 0 493100 -2221.5541 -2221.5541 0.29938201 0.088077137 0.45850964 0.35155926 -2221.5541 0 493200 -2221.5541 -2221.5541 -0.20046871 -0.27833259 -0.12628208 -0.19679147 -2221.5541 0 493265 -2221.5541 -2221.5541 0.075786104 0.076112201 0.092510505 0.058735604 -2221.5541 0 Loop time of 1.83079 on 1 procs for 620 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 = -2221.52154243 -2221.55411984 -2221.55411984 Force two-norm initial, final = 11.0403 0.000492547 Force max component initial, final = 10.7461 0.000305839 Final line search alpha, max atom move = 1 0.000305839 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1744 | 1.1744 | 1.1744 | 0.0 | 64.15 Neigh | 0.43024 | 0.43024 | 0.43024 | 0.0 | 23.50 Comm | 0.058234 | 0.058234 | 0.058234 | 0.0 | 3.18 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.04 Other | | 0.1669 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 306 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493265 -2221.0989 -2221.0989 716.22157 -299.67575 183.04023 2265.3002 -2221.0989 0 493300 -2221.1138 -2221.1138 -97.06603 -35.609223 87.167036 -342.7559 -2221.1138 0 493400 -2221.1153 -2221.1153 -6.8601314 -9.9384384 -12.056292 1.4143364 -2221.1153 0 493500 -2221.1154 -2221.1154 4.4749707 -4.3230369 12.471312 5.2766372 -2221.1154 0 493600 -2221.1154 -2221.1154 0.21779088 2.10763 -2.3685127 0.91425534 -2221.1154 0 493700 -2221.1154 -2221.1154 1.0679483 1.386576 2.0513184 -0.23404947 -2221.1154 0 493800 -2221.1154 -2221.1154 -0.33325552 -0.51590103 -0.067648731 -0.41621681 -2221.1154 0 493900 -2221.1154 -2221.1154 0.08601828 0.0565028 -0.314227 0.51577904 -2221.1154 0 494000 -2221.1154 -2221.1154 0.039167391 0.025925932 0.10481621 -0.013239967 -2221.1154 0 494089 -2221.1154 -2221.1154 -0.011369589 -0.027804041 0.023850454 -0.03015518 -2221.1154 0 Loop time of 2.14953 on 1 procs for 824 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 = -2221.09888676 -2221.11537213 -2221.11537213 Force two-norm initial, final = 7.71461 0.000158606 Force max component initial, final = 7.48925 9.96947e-05 Final line search alpha, max atom move = 1 9.96947e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4609 | 1.4609 | 1.4609 | 0.0 | 67.97 Neigh | 0.41213 | 0.41213 | 0.41213 | 0.0 | 19.17 Comm | 0.071158 | 0.071158 | 0.071158 | 0.0 | 3.31 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.05 Other | | 0.204 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 354 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494089 -2220.8458 -2220.8458 459.07297 -126.40661 119.63918 1383.9863 -2220.8458 0 494100 -2220.8506 -2220.8506 19.571783 -65.760421 -50.86833 175.3441 -2220.8506 0 494200 -2220.8518 -2220.8518 -2.1875228 4.9340484 -14.865412 3.3687953 -2220.8518 0 494300 -2220.8519 -2220.8519 -2.1726788 -2.8226827 0.71128792 -4.4066417 -2220.8519 0 494400 -2220.8519 -2220.8519 -0.90319143 0.39903234 -2.0090605 -1.0995461 -2220.8519 0 494500 -2220.8519 -2220.8519 -0.91967659 0.046370908 -1.4089983 -1.3964024 -2220.8519 0 494580 -2220.8519 -2220.8519 -0.0041786649 -0.024004627 0.016542553 -0.0050739206 -2220.8519 0 Loop time of 1.23242 on 1 procs for 491 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 = -2220.8458003 -2220.8519068 -2220.8519068 Force two-norm initial, final = 4.69262 0.000122731 Force max component initial, final = 4.57636 7.93844e-05 Final line search alpha, max atom move = 1 7.93844e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76278 | 0.76278 | 0.76278 | 0.0 | 61.89 Neigh | 0.34108 | 0.34108 | 0.34108 | 0.0 | 27.68 Comm | 0.040683 | 0.040683 | 0.040683 | 0.0 | 3.30 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.04 Other | | 0.08721 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 270 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494580 -2220.7602 -2220.7602 155.3168 -56.795289 49.849636 472.89605 -2220.7602 0 494600 -2220.7608 -2220.7608 19.609834 18.991731 11.435988 28.401782 -2220.7608 0 494700 -2220.7609 -2220.7609 6.6009287 3.7894178 1.9308728 14.082495 -2220.7609 0 494800 -2220.7609 -2220.7609 0.027041662 0.046588602 -0.11280585 0.14734224 -2220.7609 0 494900 -2220.7609 -2220.7609 0.061931156 0.34872105 -0.016012687 -0.1469149 -2220.7609 0 494979 -2220.7609 -2220.7609 -0.019750644 0.018163591 0.080115985 -0.15753151 -2220.7609 0 Loop time of 0.752235 on 1 procs for 399 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 = -2220.76019504 -2220.76092542 -2220.76092542 Force two-norm initial, final = 1.61105 0.000682307 Force max component initial, final = 1.56388 0.00052096 Final line search alpha, max atom move = 1 0.00052096 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47668 | 0.47668 | 0.47668 | 0.0 | 63.37 Neigh | 0.16617 | 0.16617 | 0.16617 | 0.0 | 22.09 Comm | 0.026305 | 0.026305 | 0.026305 | 0.0 | 3.50 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.05 Other | | 0.08259 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494979 -2220.8423 -2220.8423 -141.43918 41.954187 -37.526596 -428.74512 -2220.8423 0 495000 -2220.8428 -2220.8428 -19.320925 -6.2505218 -35.628547 -16.083707 -2220.8428 0 495100 -2220.8428 -2220.8428 -10.388676 -12.235233 -24.417707 5.4869105 -2220.8428 0 495200 -2220.8428 -2220.8428 -1.2851024 -4.2087794 -0.97112359 1.3245958 -2220.8428 0 495300 -2220.8428 -2220.8428 0.14233802 0.0042430364 1.0858564 -0.66308534 -2220.8428 0 495400 -2220.8428 -2220.8428 0.043589364 0.16749212 0.36968442 -0.40640844 -2220.8428 0 495500 -2220.8428 -2220.8428 -0.15482099 -0.25000437 0.013118552 -0.22757714 -2220.8428 0 495591 -2220.8428 -2220.8428 -0.023868547 -0.0088108476 -0.079096239 0.016301445 -2220.8428 0 Loop time of 1.25084 on 1 procs for 612 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 = -2220.84227075 -2220.84284248 -2220.84284248 Force two-norm initial, final = 1.45276 0.000396064 Force max component initial, final = 1.41792 0.000261574 Final line search alpha, max atom move = 1 0.000261574 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90602 | 0.90602 | 0.90602 | 0.0 | 72.43 Neigh | 0.19871 | 0.19871 | 0.19871 | 0.0 | 15.89 Comm | 0.043741 | 0.043741 | 0.043741 | 0.0 | 3.50 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.05 Other | | 0.1016 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 204 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495591 -2221.092 -2221.092 -392.39581 169.48082 -100.60166 -1246.0666 -2221.092 0 495600 -2221.0956 -2221.0956 110.16714 226.1128 300.72289 -196.33427 -2221.0956 0 495700 -2221.0973 -2221.0973 -2.53127 -1.4638094 -2.0308103 -4.0991903 -2221.0973 0 495800 -2221.0973 -2221.0973 1.4268976 1.3049774 2.0171106 0.95860487 -2221.0973 0 495900 -2221.0973 -2221.0973 -1.1122414 -1.2622667 -1.0672541 -1.0072033 -2221.0973 0 496000 -2221.0973 -2221.0973 -0.23898392 0.04972227 0.46919576 -1.2358698 -2221.0973 0 496100 -2221.0973 -2221.0973 -0.077765323 -0.085208483 -0.066659599 -0.081427886 -2221.0973 0 496200 -2221.0973 -2221.0973 0.012157569 0.014329923 -0.023795073 0.045937858 -2221.0973 0 496300 -2221.0973 -2221.0973 -0.026571957 -0.02056562 -0.028812354 -0.030337898 -2221.0973 0 496361 -2221.0973 -2221.0973 0.0070894662 0.007467521 0.0061551218 0.0076457558 -2221.0973 0 Loop time of 1.48065 on 1 procs for 770 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 = -2221.0919882 -2221.09732086 -2221.09732086 Force two-norm initial, final = 4.24571 4.38574e-05 Force max component initial, final = 4.12078 2.52848e-05 Final line search alpha, max atom move = 1 2.52848e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 71.03 Neigh | 0.2577 | 0.2577 | 0.2577 | 0.0 | 17.40 Comm | 0.050666 | 0.050666 | 0.050666 | 0.0 | 3.42 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.06 Other | | 0.1195 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 218 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496361 -2221.5107 -2221.5107 -679.7656 243.92151 -186.1273 -2097.091 -2221.5107 0 496400 -2221.5244 -2221.5244 -30.187638 -145.7399 106.32632 -51.149334 -2221.5244 0 496500 -2221.5257 -2221.5257 40.101934 16.722867 128.39903 -24.816092 -2221.5257 0 496600 -2221.5258 -2221.5258 -3.3968729 -2.5730787 -1.0347585 -6.5827815 -2221.5258 0 496700 -2221.5258 -2221.5258 0.36030669 1.0792061 -1.3845885 1.3863025 -2221.5258 0 496800 -2221.5258 -2221.5258 -1.9437068 -1.8328222 -5.3903377 1.3920394 -2221.5258 0 496900 -2221.5258 -2221.5258 0.30622358 0.8053464 0.34269216 -0.22936782 -2221.5258 0 497000 -2221.5258 -2221.5258 -0.076297282 -0.085764356 -0.061749816 -0.081377674 -2221.5258 0 497100 -2221.5258 -2221.5258 -0.0023883894 -0.00099352837 0.0015387246 -0.0077103643 -2221.5258 0 497200 -2221.5258 -2221.5258 -0.0017736355 0.00021355775 -0.0093432537 0.0038087893 -2221.5258 0 497300 -2221.5258 -2221.5258 0.0037633054 -0.0022469904 0.0042530793 0.0092838274 -2221.5258 0 497400 -2221.5258 -2221.5258 0.0014674325 0.0013533584 0.0015120815 0.0015368577 -2221.5258 0 497500 -2221.5258 -2221.5258 -4.2198638e-06 -3.8137653e-06 -5.679802e-06 -3.166024e-06 -2221.5258 0 497538 -2221.5258 -2221.5258 -1.2631963e-07 -8.8898405e-08 -1.7297543e-07 -1.1708507e-07 -2221.5258 0 Loop time of 2.19955 on 1 procs for 1177 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 = -2221.51069234 -2221.5258109 -2221.5258109 Force two-norm initial, final = 7.12981 1.37257e-09 Force max component initial, final = 6.93445 5.71888e-10 Final line search alpha, max atom move = 1 5.71888e-10 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5857 | 1.5857 | 1.5857 | 0.0 | 72.09 Neigh | 0.34146 | 0.34146 | 0.34146 | 0.0 | 15.52 Comm | 0.089368 | 0.089368 | 0.089368 | 0.0 | 4.06 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.06 Other | | 0.1815 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 314 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497538 -2222.1003 -2222.1003 -926.32387 317.84112 -234.08862 -2862.7241 -2222.1003 0 497600 -2222.1288 -2222.1288 61.354301 148.09665 -40.878126 76.844379 -2222.1288 0 497700 -2222.1296 -2222.1296 -25.074231 -26.554941 -34.325562 -14.34219 -2222.1296 0 497800 -2222.1296 -2222.1296 -0.223362 -1.0319979 1.4765141 -1.1146022 -2222.1296 0 497900 -2222.1296 -2222.1296 -6.331856 0.77294099 -8.0300873 -11.738422 -2222.1296 0 498000 -2222.1296 -2222.1296 0.053178024 0.23558486 -0.017877532 -0.058173255 -2222.1296 0 498100 -2222.1296 -2222.1296 -0.086955551 -0.51885148 -0.3045102 0.56249502 -2222.1296 0 498200 -2222.1296 -2222.1296 -0.11030523 0.032999021 -0.2885236 -0.075391121 -2222.1296 0 498300 -2222.1296 -2222.1296 0.27945008 0.26424667 0.25880176 0.31530181 -2222.1296 0 498391 -2222.1296 -2222.1296 -0.040493175 -0.048243564 -0.0380023 -0.035233661 -2222.1296 0 Loop time of 2.15801 on 1 procs for 853 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.10031923 -2222.12961079 -2222.12961079 Force two-norm initial, final = 9.72508 0.000237349 Force max component initial, final = 9.46451 0.000159456 Final line search alpha, max atom move = 1 0.000159456 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5402 | 1.5402 | 1.5402 | 0.0 | 71.37 Neigh | 0.334 | 0.334 | 0.334 | 0.0 | 15.48 Comm | 0.10142 | 0.10142 | 0.10142 | 0.0 | 4.70 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.04 Other | | 0.1813 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 298 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498391 -2222.8622 -2222.8622 -1183.9326 365.05711 -302.81029 -3614.0446 -2222.8622 0 498400 -2222.8976 -2222.8976 597.589 2003.212 1911.8598 -2122.3049 -2222.8976 0 498500 -2222.9093 -2222.9093 -14.89315 32.586637 -62.382801 -14.883285 -2222.9093 0 498600 -2222.9096 -2222.9096 -6.2082678 -4.5519301 -2.7197382 -11.353135 -2222.9096 0 498700 -2222.9096 -2222.9096 -2.1293762 -3.5066595 4.4191105 -7.3005796 -2222.9096 0 498800 -2222.9096 -2222.9096 -1.8998426 -4.9863858 0.10850375 -0.8216457 -2222.9096 0 498900 -2222.9096 -2222.9096 0.62460598 2.4664867 -0.38155512 -0.21111361 -2222.9096 0 499000 -2222.9096 -2222.9096 -0.47619589 -0.77086415 -0.23328092 -0.42444261 -2222.9096 0 499100 -2222.9096 -2222.9096 -0.025759981 -0.026024607 -0.0082606345 -0.042994702 -2222.9096 0 499200 -2222.9096 -2222.9096 -0.17787489 -0.17724257 -0.16410504 -0.19227705 -2222.9096 0 499232 -2222.9096 -2222.9096 -0.061479105 -0.036574946 -0.17682162 0.028959249 -2222.9096 0 Loop time of 2.59449 on 1 procs for 841 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.86221945 -2222.90962257 -2222.90962257 Force two-norm initial, final = 12.266 0.000719791 Force max component initial, final = 11.9456 0.000584293 Final line search alpha, max atom move = 1 0.000584293 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6421 | 1.6421 | 1.6421 | 0.0 | 63.29 Neigh | 0.56211 | 0.56211 | 0.56211 | 0.0 | 21.67 Comm | 0.12586 | 0.12586 | 0.12586 | 0.0 | 4.85 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.04 Other | | 0.2632 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 372 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499232 -2223.791 -2223.791 -1399.1839 440.73278 -362.2685 -4276.0161 -2223.791 0 499300 -2223.857 -2223.857 84.215929 -145.75221 34.851883 363.54812 -2223.857 0 499400 -2223.859 -2223.859 0.75850763 -5.453869 -0.8705382 8.5999301 -2223.859 0 499500 -2223.859 -2223.859 -6.3636328 -9.9373435 -5.4744142 -3.6791406 -2223.859 0 499600 -2223.859 -2223.859 -0.076838702 -0.28190452 -0.5898378 0.64122621 -2223.859 0 499700 -2223.859 -2223.859 0.19363998 0.20854387 0.24659786 0.1257782 -2223.859 0 499800 -2223.859 -2223.859 0.29462939 0.16390331 0.21866881 0.50131605 -2223.859 0 499900 -2223.859 -2223.859 0.074105339 0.3142419 -0.075464478 -0.016461408 -2223.859 0 500000 -2223.859 -2223.859 -0.07116985 -0.55002633 0.47994513 -0.14342835 -2223.859 0 500100 -2223.859 -2223.859 -0.023141967 -0.072737429 -0.039685304 0.042996832 -2223.859 0 500200 -2223.859 -2223.859 -0.010447146 -0.013830452 -0.012197502 -0.0053134852 -2223.859 0 500300 -2223.859 -2223.859 0.0056600937 -0.0035439972 0.016820668 0.0037036103 -2223.859 0 500400 -2223.859 -2223.859 6.9352552e-05 -6.6665312e-05 0.00046694903 -0.00019222606 -2223.859 0 500401 -2223.859 -2223.859 -8.7709217e-06 2.1407155e-05 -0.00010497493 5.7255009e-05 -2223.859 0 Loop time of 2.89191 on 1 procs for 1169 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 = -2223.79100767 -2223.85899629 -2223.85899629 Force two-norm initial, final = 14.5173 9.14066e-07 Force max component initial, final = 14.1293 3.46761e-07 Final line search alpha, max atom move = 1 3.46761e-07 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8814 | 1.8814 | 1.8814 | 0.0 | 65.06 Neigh | 0.63417 | 0.63417 | 0.63417 | 0.0 | 21.93 Comm | 0.1224 | 0.1224 | 0.1224 | 0.0 | 4.23 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.01 Modify | 0.0015254 | 0.0015254 | 0.0015254 | 0.0 | 0.05 Other | | 0.252 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 362 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500401 -2224.8701 -2224.8701 -1572.9106 481.27889 -399.31177 -4800.6988 -2224.8701 0 500500 -2224.9572 -2224.9572 -280.30007 -238.4 -354.98778 -247.51242 -2224.9572 0 500600 -2224.9583 -2224.9583 7.7899683 5.7739245 10.353565 7.2424158 -2224.9583 0 500700 -2224.9584 -2224.9584 -0.055932904 -0.20602325 -0.86435315 0.90257769 -2224.9584 0 500800 -2224.9584 -2224.9584 -0.1976562 -0.22046645 -0.10051541 -0.27198673 -2224.9584 0 500900 -2224.9584 -2224.9584 0.1542708 0.096687667 0.050881559 0.31524317 -2224.9584 0 500966 -2224.9584 -2224.9584 0.090303597 0.063156917 0.17020409 0.037549781 -2224.9584 0 Loop time of 1.37417 on 1 procs for 565 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 = -2224.87013171 -2224.95836554 -2224.95836554 Force two-norm initial, final = 16.2946 0.000708789 Force max component initial, final = 15.8574 0.000562012 Final line search alpha, max atom move = 1 0.000562012 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78875 | 0.78875 | 0.78875 | 0.0 | 57.40 Neigh | 0.40387 | 0.40387 | 0.40387 | 0.0 | 29.39 Comm | 0.057487 | 0.057487 | 0.057487 | 0.0 | 4.18 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.1232 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 342 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500966 -2226.0638 -2226.0638 -1711.7621 485.61046 -423.69654 -5197.2003 -2226.0638 0 501000 -2226.1582 -2226.1582 170.7449 -99.352341 740.81001 -129.22296 -2226.1582 0 501100 -2226.1677 -2226.1677 -21.536353 -44.7342 -7.7471258 -12.127733 -2226.1677 0 501200 -2226.1678 -2226.1678 -0.66187078 -0.74037461 -1.3054028 0.060165055 -2226.1678 0 501300 -2226.1678 -2226.1678 0.63817441 -0.2917475 -5.8132836 8.0195543 -2226.1678 0 501400 -2226.1678 -2226.1678 -0.047665266 -0.042038855 -0.028846906 -0.072110036 -2226.1678 0 501500 -2226.1678 -2226.1678 -0.030707634 -0.042211282 -0.026776085 -0.023135534 -2226.1678 0 501600 -2226.1678 -2226.1678 0.00071488062 0.014844276 0.0079977123 -0.020697346 -2226.1678 0 501643 -2226.1678 -2226.1678 -0.00015058361 0.0026889233 7.676904e-05 -0.0032174431 -2226.1678 0 Loop time of 1.70013 on 1 procs for 677 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.06375708 -2226.16780423 -2226.16780423 Force two-norm initial, final = 17.621 1.39554e-05 Force max component initial, final = 17.1602 1.06239e-05 Final line search alpha, max atom move = 1 1.06239e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1245 | 1.1245 | 1.1245 | 0.0 | 66.14 Neigh | 0.35579 | 0.35579 | 0.35579 | 0.0 | 20.93 Comm | 0.074613 | 0.074613 | 0.074613 | 0.0 | 4.39 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.05 Other | | 0.1443 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 301 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501643 -2227.301 -2227.301 -1771.9205 432.86995 -521.73113 -5226.9003 -2227.301 0 501700 -2227.4041 -2227.4041 233.29797 348.89011 282.7209 68.282905 -2227.4041 0 501800 -2227.4078 -2227.4078 -39.7342 -129.47886 -29.238577 39.514834 -2227.4078 0 501900 -2227.408 -2227.408 -3.4599771 0.98141053 10.356582 -21.717924 -2227.408 0 502000 -2227.408 -2227.408 -0.70244012 -1.7126048 1.4611227 -1.8558383 -2227.408 0 502100 -2227.408 -2227.408 0.32603308 0.4151931 0.38763445 0.17527168 -2227.408 0 502200 -2227.408 -2227.408 0.42608136 1.9200567 -0.58979531 -0.052017272 -2227.408 0 502300 -2227.408 -2227.408 0.16396715 0.77114772 0.098003815 -0.37725008 -2227.408 0 502400 -2227.408 -2227.408 -0.011121133 -0.02870735 -0.012262628 0.007606578 -2227.408 0 502500 -2227.408 -2227.408 -5.1519827e-06 -2.328834e-05 1.5600669e-05 -7.7682775e-06 -2227.408 0 502515 -2227.408 -2227.408 9.1958537e-06 -4.5589585e-05 7.6972112e-05 -3.7949652e-06 -2227.408 0 Loop time of 1.98036 on 1 procs for 872 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 = -2227.30099883 -2227.40804838 -2227.40804838 Force two-norm initial, final = 17.7342 2.9612e-07 Force max component initial, final = 17.251 2.53952e-07 Final line search alpha, max atom move = 1 2.53952e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1864 | 1.1864 | 1.1864 | 0.0 | 59.91 Neigh | 0.52875 | 0.52875 | 0.52875 | 0.0 | 26.70 Comm | 0.088444 | 0.088444 | 0.088444 | 0.0 | 4.47 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.05 Other | | 0.1754 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 462 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502515 -2228.4573 -2228.4573 -1580.7531 410.65815 -456.84937 -4696.0681 -2228.4573 0 502600 -2228.5424 -2228.5424 10.460513 -79.988631 140.28086 -28.910689 -2228.5424 0 502700 -2228.5457 -2228.5457 69.596785 12.53348 43.080363 153.17651 -2228.5457 0 502800 -2228.5459 -2228.5459 -4.7256207 -9.6964647 5.3000491 -9.7804465 -2228.5459 0 502900 -2228.546 -2228.546 -0.51706264 -0.45087485 -0.74337857 -0.35693451 -2228.546 0 503000 -2228.546 -2228.546 -1.2010305 -0.71348233 -1.7930208 -1.0965883 -2228.546 0 503100 -2228.546 -2228.546 -0.11478984 -0.038394272 0.34220301 -0.64817827 -2228.546 0 503200 -2228.546 -2228.546 -0.47037603 -0.79488954 -0.60352025 -0.012718299 -2228.546 0 503300 -2228.546 -2228.546 0.052175724 0.024039914 0.036578212 0.095909047 -2228.546 0 503400 -2228.546 -2228.546 -0.0011817534 -0.0033197226 -0.0072052854 0.0069797478 -2228.546 0 503500 -2228.546 -2228.546 0.015151178 0.017341902 0.022803843 0.005307789 -2228.546 0 503600 -2228.546 -2228.546 -0.031967891 -0.013177644 -0.020306919 -0.062419109 -2228.546 0 503700 -2228.546 -2228.546 0.0016460205 0.0011667969 0.0020755022 0.0016957625 -2228.546 0 503800 -2228.546 -2228.546 -9.2180292e-07 1.6398529e-06 -6.9802808e-06 2.5750192e-06 -2228.546 0 503858 -2228.546 -2228.546 -7.1420684e-06 3.2228342e-06 -1.8115523e-05 -6.5335163e-06 -2228.546 0 Loop time of 2.46245 on 1 procs for 1343 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 = -2228.45725465 -2228.54596522 -2228.54596522 Force two-norm initial, final = 15.9419 6.45623e-08 Force max component initial, final = 15.4925 5.97458e-08 Final line search alpha, max atom move = 1 5.97458e-08 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7044 | 1.7044 | 1.7044 | 0.0 | 69.21 Neigh | 0.43943 | 0.43943 | 0.43943 | 0.0 | 17.85 Comm | 0.097828 | 0.097828 | 0.097828 | 0.0 | 3.97 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.02 Modify | 0.001487 | 0.001487 | 0.001487 | 0.0 | 0.06 Other | | 0.2189 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 410 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503858 -2229.3508 -2229.3508 -1196.5995 304.48676 -360.5042 -3533.7812 -2229.3508 0 503900 -2229.3958 -2229.3958 -64.746466 57.578919 -9.2237556 -242.59456 -2229.3958 0 504000 -2229.4003 -2229.4003 -15.06721 -193.44294 21.906964 126.33435 -2229.4003 0 504100 -2229.4006 -2229.4006 3.6492259 -3.1334262 8.4595761 5.6215277 -2229.4006 0 504200 -2229.4006 -2229.4006 0.78811611 0.044068591 1.6182238 0.7020559 -2229.4006 0 504300 -2229.4006 -2229.4006 -0.083267565 0.059285975 -0.18079628 -0.12829239 -2229.4006 0 504400 -2229.4006 -2229.4006 -0.098400298 -0.29890394 0.15099743 -0.14729439 -2229.4006 0 504451 -2229.4006 -2229.4006 -0.05912306 0.028921767 -0.24634085 0.040049908 -2229.4006 0 Loop time of 1.20398 on 1 procs for 593 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.35077973 -2229.40061969 -2229.40061969 Force two-norm initial, final = 12.0018 0.00091528 Force max component initial, final = 11.6537 0.000812221 Final line search alpha, max atom move = 1 0.000812221 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70631 | 0.70631 | 0.70631 | 0.0 | 58.66 Neigh | 0.35573 | 0.35573 | 0.35573 | 0.0 | 29.55 Comm | 0.050851 | 0.050851 | 0.050851 | 0.0 | 4.22 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.06 Other | | 0.09029 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 352 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504451 -2229.7719 -2229.7719 -553.37236 159.32063 -193.98145 -1625.4563 -2229.7719 0 504500 -2229.7816 -2229.7816 -32.74407 67.005863 -54.087454 -111.15062 -2229.7816 0 504600 -2229.7821 -2229.7821 -9.0998298 -15.36172 -27.620839 15.68307 -2229.7821 0 504700 -2229.7821 -2229.7821 1.8823007 5.1019262 -3.9737059 4.5186817 -2229.7821 0 504800 -2229.7821 -2229.7821 -2.024829 5.6595152 -3.0264163 -8.7075859 -2229.7821 0 504900 -2229.7821 -2229.7821 -0.083785516 0.16846605 -0.25478808 -0.16503451 -2229.7821 0 505000 -2229.7821 -2229.7821 -0.34937741 -0.41864582 -0.36207103 -0.26741537 -2229.7821 0 505100 -2229.7821 -2229.7821 -0.18551516 -0.093134095 0.083642791 -0.54705417 -2229.7821 0 505200 -2229.7821 -2229.7821 0.02626823 0.0066908674 0.027132768 0.044981056 -2229.7821 0 505300 -2229.7821 -2229.7821 0.0066322116 0.0036022156 0.0081339283 0.008160491 -2229.7821 0 505400 -2229.7821 -2229.7821 0.00010385924 0.00010834817 -8.5179326e-05 0.00028840886 -2229.7821 0 505500 -2229.7821 -2229.7821 1.0302355e-06 -1.9991944e-06 1.2738142e-06 3.8160866e-06 -2229.7821 0 505600 -2229.7821 -2229.7821 -1.2990723e-07 -9.7519916e-08 -1.3107384e-07 -1.6112793e-07 -2229.7821 0 505648 -2229.7821 -2229.7821 5.4744285e-08 2.07409e-07 -1.463328e-08 -2.8542869e-08 -2229.7821 0 Loop time of 2.15896 on 1 procs for 1197 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 = -2229.77193361 -2229.78214807 -2229.78214807 Force two-norm initial, final = 5.53556 7.38311e-10 Force max component initial, final = 5.35903 6.83691e-10 Final line search alpha, max atom move = 1 6.83691e-10 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5148 | 1.5148 | 1.5148 | 0.0 | 70.16 Neigh | 0.38008 | 0.38008 | 0.38008 | 0.0 | 17.60 Comm | 0.090946 | 0.090946 | 0.090946 | 0.0 | 4.21 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.06 Other | | 0.1716 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 308 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505648 -2229.5846 -2229.5846 303.25284 15.447022 40.283028 854.02848 -2229.5846 0 505700 -2229.5871 -2229.5871 27.808845 58.184132 16.523003 8.7193994 -2229.5871 0 505800 -2229.5872 -2229.5872 0.07250466 -0.076748353 -7.5030317 7.7972941 -2229.5872 0 505900 -2229.5873 -2229.5873 4.6183556 3.34834 4.8382864 5.6684406 -2229.5873 0 506000 -2229.5873 -2229.5873 -0.049990733 0.23327796 0.41278108 -0.79603123 -2229.5873 0 506100 -2229.5873 -2229.5873 0.044282927 -0.19943711 0.12642987 0.20585602 -2229.5873 0 506139 -2229.5873 -2229.5873 -0.0047256722 0.075162894 -0.061345041 -0.02799487 -2229.5873 0 Loop time of 1.01541 on 1 procs for 491 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 = -2229.58460558 -2229.58725319 -2229.58725319 Force two-norm initial, final = 2.87809 0.000371945 Force max component initial, final = 2.81535 0.000247799 Final line search alpha, max atom move = 1 0.000247799 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59641 | 0.59641 | 0.59641 | 0.0 | 58.74 Neigh | 0.30162 | 0.30162 | 0.30162 | 0.0 | 29.70 Comm | 0.045639 | 0.045639 | 0.045639 | 0.0 | 4.49 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.05 Other | | 0.07112 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 254 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506139 -2228.8259 -2228.8259 1113.2516 -202.77527 260.24357 3282.2866 -2228.8259 0 506200 -2228.8626 -2228.8626 80.577611 -309.42557 331.73091 219.4275 -2228.8626 0 506300 -2228.8639 -2228.8639 1.6025112 1.8966236 1.449847 1.4610629 -2228.8639 0 506400 -2228.8639 -2228.8639 -0.30670432 -0.50395894 2.9695222 -3.3856763 -2228.8639 0 506500 -2228.8639 -2228.8639 -0.020850767 -0.94623147 1.4362298 -0.55255061 -2228.8639 0 506600 -2228.8639 -2228.8639 -0.086431319 -0.11945479 -0.10566958 -0.034169581 -2228.8639 0 506700 -2228.8639 -2228.8639 0.00049967114 0.0053355026 -0.00084917185 -0.0029873174 -2228.8639 0 506771 -2228.8639 -2228.8639 0.041739527 0.0091693614 0.064509104 0.051540116 -2228.8639 0 Loop time of 1.45303 on 1 procs for 632 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 = -2228.82592336 -2228.86394753 -2228.86394753 Force two-norm initial, final = 11.1077 0.000277536 Force max component initial, final = 10.8209 0.000212709 Final line search alpha, max atom move = 1 0.000212709 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9443 | 0.9443 | 0.9443 | 0.0 | 64.99 Neigh | 0.34733 | 0.34733 | 0.34733 | 0.0 | 23.90 Comm | 0.047287 | 0.047287 | 0.047287 | 0.0 | 3.25 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.05 Other | | 0.1133 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 314 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506771 -2227.6924 -2227.6924 1749.3264 -369.06642 434.97704 5182.0686 -2227.6924 0 506800 -2227.7727 -2227.7727 -480.65369 -162.78555 -544.5687 -734.60682 -2227.7727 0 506900 -2227.7804 -2227.7804 -4.3296651 10.81963 29.104662 -52.913287 -2227.7804 0 507000 -2227.7807 -2227.7807 0.46311805 -3.2793435 3.4116122 1.2570854 -2227.7807 0 507100 -2227.7807 -2227.7807 0.19478673 3.4900167 -1.910663 -0.99499355 -2227.7807 0 507200 -2227.7807 -2227.7807 1.4491221 1.7881973 1.0874623 1.4717068 -2227.7807 0 507252 -2227.7807 -2227.7807 0.0087977531 0.02400367 0.0020744277 0.00031516185 -2227.7807 0 Loop time of 1.13397 on 1 procs for 481 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 = -2227.69236832 -2227.78074278 -2227.78074278 Force two-norm initial, final = 17.545 0.000354137 Force max component initial, final = 17.0878 7.91903e-05 Final line search alpha, max atom move = 1 7.91903e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61327 | 0.61327 | 0.61327 | 0.0 | 54.08 Neigh | 0.37801 | 0.37801 | 0.37801 | 0.0 | 33.34 Comm | 0.045565 | 0.045565 | 0.045565 | 0.0 | 4.02 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.05 Other | | 0.0965 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 371 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507252 -2226.4102 -2226.4102 2076.1337 -444.12449 510.48957 6162.0359 -2226.4102 0 507300 -2226.5253 -2226.5253 530.99755 833.60455 588.22063 171.16749 -2226.5253 0 507400 -2226.531 -2226.531 4.3773985 47.376595 -114.43773 80.193332 -2226.531 0 507500 -2226.5313 -2226.5313 -5.3208607 -1.5348467 -8.0401095 -6.3876261 -2226.5313 0 507600 -2226.5313 -2226.5313 4.3821225 6.8219686 7.7345855 -1.4101866 -2226.5313 0 507700 -2226.5313 -2226.5313 2.6351879 9.8427884 2.711235 -4.6484598 -2226.5313 0 507800 -2226.5313 -2226.5313 -0.17934195 3.430942 -5.9864661 2.0174982 -2226.5313 0 507900 -2226.5313 -2226.5313 0.038036501 0.070073283 0.060840886 -0.016804665 -2226.5313 0 508000 -2226.5313 -2226.5313 0.0009823827 -0.0037983752 0.00029192309 0.0064536002 -2226.5313 0 508100 -2226.5313 -2226.5313 0.00064543575 0.00041952756 -0.0001355025 0.0016522822 -2226.5313 0 508200 -2226.5313 -2226.5313 1.9296438e-06 -5.7157486e-06 8.6525886e-07 1.0639421e-05 -2226.5313 0 508225 -2226.5313 -2226.5313 -9.7118804e-07 6.3372001e-07 -4.9540904e-06 1.4068063e-06 -2226.5313 0 Loop time of 1.92398 on 1 procs for 973 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 = -2226.41023677 -2226.53134791 -2226.53134791 Force two-norm initial, final = 20.8629 2.75195e-08 Force max component initial, final = 20.3262 1.63473e-08 Final line search alpha, max atom move = 1 1.63473e-08 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2282 | 1.2282 | 1.2282 | 0.0 | 63.84 Neigh | 0.47002 | 0.47002 | 0.47002 | 0.0 | 24.43 Comm | 0.076403 | 0.076403 | 0.076403 | 0.0 | 3.97 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.05 Other | | 0.1481 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 504 Dangerous builds = 360 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508225 -2225.1419 -2225.1419 2110.9392 -554.29161 533.83891 6353.2702 -2225.1419 0 508300 -2225.2633 -2225.2633 -1.2672673 -24.866402 12.56221 8.5023897 -2225.2633 0 508400 -2225.2682 -2225.2682 -57.451474 -91.050821 -37.58363 -43.719972 -2225.2682 0 508500 -2225.2682 -2225.2682 2.611697 8.9047782 -4.606322 3.5366349 -2225.2682 0 508600 -2225.2682 -2225.2682 0.6219178 0.68662982 0.58065729 0.59846629 -2225.2682 0 508700 -2225.2682 -2225.2682 -0.13373567 -0.11088316 -0.12991422 -0.16040964 -2225.2682 0 508800 -2225.2682 -2225.2682 1.0271466 0.049086539 1.4243583 1.607995 -2225.2682 0 508900 -2225.2682 -2225.2682 0.10995769 0.1351858 0.15365339 0.041033869 -2225.2682 0 509000 -2225.2682 -2225.2682 0.0067760954 0.0096610995 0.0040793732 0.0065878137 -2225.2682 0 509047 -2225.2682 -2225.2682 -0.00049737722 -0.0010142323 0.00038815036 -0.0008660497 -2225.2682 0 Loop time of 1.73259 on 1 procs for 822 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 = -2225.1419091 -2225.26824796 -2225.26824796 Force two-norm initial, final = 21.5386 6.53505e-06 Force max component initial, final = 20.9658 3.34883e-06 Final line search alpha, max atom move = 1 3.34883e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0757 | 1.0757 | 1.0757 | 0.0 | 62.09 Neigh | 0.42041 | 0.42041 | 0.42041 | 0.0 | 24.26 Comm | 0.10893 | 0.10893 | 0.10893 | 0.0 | 6.29 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.05 Other | | 0.1265 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 428 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509047 -2223.9782 -2223.9782 2010.5908 -539.88787 484.61931 6087.041 -2223.9782 0 509100 -2224.0856 -2224.0856 -30.192804 0.80453885 9.9776704 -101.36062 -2224.0856 0 509200 -2224.0912 -2224.0912 0.33758403 3.6502087 -10.249558 7.6121012 -2224.0912 0 509300 -2224.0913 -2224.0913 3.0027342 -11.75993 5.3810784 15.387054 -2224.0913 0 509400 -2224.0913 -2224.0913 1.0295321 6.3665995 -7.8298478 4.5518445 -2224.0913 0 509500 -2224.0914 -2224.0914 2.9968483 1.9920742 0.059385339 6.9390855 -2224.0914 0 509600 -2224.0914 -2224.0914 -0.053253479 -0.31731582 0.16584408 -0.0082887038 -2224.0914 0 509700 -2224.0914 -2224.0914 0.033117557 0.048694759 0.015858147 0.034799765 -2224.0914 0 509800 -2224.0914 -2224.0914 -0.0078106321 -0.01596708 -0.001256566 -0.0062082503 -2224.0914 0 509900 -2224.0914 -2224.0914 -0.010544594 -0.009852145 -0.013018917 -0.00876272 -2224.0914 0 509946 -2224.0914 -2224.0914 -0.00025193128 -0.00026413067 -0.00026318574 -0.00022847742 -2224.0914 0 Loop time of 1.76851 on 1 procs for 899 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 = -2223.97822308 -2224.09135647 -2224.09135647 Force two-norm initial, final = 20.6237 1.75204e-06 Force max component initial, final = 20.096 8.72464e-07 Final line search alpha, max atom move = 1 8.72464e-07 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1503 | 1.1503 | 1.1503 | 0.0 | 65.04 Neigh | 0.39387 | 0.39387 | 0.39387 | 0.0 | 22.27 Comm | 0.095717 | 0.095717 | 0.095717 | 0.0 | 5.41 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.06 Other | | 0.1274 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 396 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509946 -2222.9657 -2222.9657 1751.7267 -536.89944 424.29484 5367.7848 -2222.9657 0 510000 -2223.0507 -2223.0507 87.880891 -265.35317 11.330751 517.66509 -2223.0507 0 510100 -2223.0548 -2223.0548 8.552477 10.366793 -1.5817847 16.872423 -2223.0548 0 510200 -2223.0549 -2223.0549 -3.6801342 -5.2802862 0.99870937 -6.7588257 -2223.0549 0 510300 -2223.0549 -2223.0549 -1.8049652 -2.2480808 -0.47852943 -2.6882853 -2223.0549 0 510400 -2223.0549 -2223.0549 -1.0475842 -2.2259045 -0.037440274 -0.87940787 -2223.0549 0 510500 -2223.0549 -2223.0549 0.0059454562 -0.048535083 -0.0025754563 0.068946908 -2223.0549 0 510600 -2223.0549 -2223.0549 0.0023088197 0.0081856416 0.012652744 -0.013911927 -2223.0549 0 510700 -2223.0549 -2223.0549 -5.5584201e-06 5.8589148e-05 6.7018835e-05 -0.00014228324 -2223.0549 0 510800 -2223.0549 -2223.0549 1.1738667e-05 1.6477997e-05 -3.8241568e-06 2.256216e-05 -2223.0549 0 510900 -2223.0549 -2223.0549 1.2904191e-08 -3.1348467e-08 -6.679118e-08 1.3685222e-07 -2223.0549 0 510940 -2223.0549 -2223.0549 1.6315807e-08 4.2315496e-08 5.8587168e-08 -5.1955244e-08 -2223.0549 0 Loop time of 1.71364 on 1 procs for 994 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 = -2222.96573148 -2223.05493097 -2223.05493097 Force two-norm initial, final = 18.2113 3.15162e-10 Force max component initial, final = 17.729 1.9357e-10 Final line search alpha, max atom move = 1 1.9357e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1775 | 1.1775 | 1.1775 | 0.0 | 68.71 Neigh | 0.31421 | 0.31421 | 0.31421 | 0.0 | 18.34 Comm | 0.083056 | 0.083056 | 0.083056 | 0.0 | 4.85 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.07 Other | | 0.1375 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 340 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510940 -2222.1189 -2222.1189 1488.6662 -451.93864 357.14213 4560.795 -2222.1189 0 511000 -2222.1814 -2222.1814 -58.306771 59.884122 -152.56449 -82.239948 -2222.1814 0 511100 -2222.1833 -2222.1833 -1.6956533 -2.1373242 -2.3923755 -0.55726031 -2222.1833 0 511200 -2222.1834 -2222.1834 0.69113806 2.4471912 -1.5710809 1.1973039 -2222.1834 0 511300 -2222.1834 -2222.1834 0.26971429 -1.3756709 1.554154 0.63065974 -2222.1834 0 511400 -2222.1834 -2222.1834 -0.60758682 -0.55636332 0.83801696 -2.1044141 -2222.1834 0 511500 -2222.1834 -2222.1834 0.6150816 0.30326257 0.99731595 0.54466628 -2222.1834 0 511600 -2222.1834 -2222.1834 -0.062882262 -0.16937075 -0.089936759 0.070660726 -2222.1834 0 511613 -2222.1834 -2222.1834 -0.062640405 0.0032089089 0.00022473938 -0.19135486 -2222.1834 0 Loop time of 1.32875 on 1 procs for 673 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 = -2222.11891344 -2222.18336879 -2222.18336879 Force two-norm initial, final = 15.4699 0.000705918 Force max component initial, final = 15.0694 0.000632252 Final line search alpha, max atom move = 1 0.000632252 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83236 | 0.83236 | 0.83236 | 0.0 | 62.64 Neigh | 0.33696 | 0.33696 | 0.33696 | 0.0 | 25.36 Comm | 0.065071 | 0.065071 | 0.065071 | 0.0 | 4.90 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.06 Other | | 0.09345 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 302 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511613 -2221.4442 -2221.4442 1200.5907 -388.79459 282.13376 3708.4329 -2221.4442 0 511700 -2221.4855 -2221.4855 -45.405004 177.79084 -678.79675 364.7909 -2221.4855 0 511800 -2221.4863 -2221.4863 -3.9605199 -15.769974 6.6743955 -2.7859808 -2221.4863 0 511900 -2221.4863 -2221.4863 -0.64578231 -0.4482574 -1.3572562 -0.13183331 -2221.4863 0 512000 -2221.4863 -2221.4863 -0.41914489 -0.036743627 -0.69778173 -0.5229093 -2221.4863 0 512100 -2221.4863 -2221.4863 -0.14247362 0.022641107 0.39496109 -0.84502306 -2221.4863 0 512130 -2221.4863 -2221.4863 0.0012125447 -0.0047372714 -0.0028378512 0.011212757 -2221.4863 0 Loop time of 1.21484 on 1 procs for 517 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 = -2221.44415887 -2221.48631244 -2221.48631244 Force two-norm initial, final = 12.5785 9.75601e-05 Force max component initial, final = 12.2573 3.70605e-05 Final line search alpha, max atom move = 1 3.70605e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67329 | 0.67329 | 0.67329 | 0.0 | 55.42 Neigh | 0.38321 | 0.38321 | 0.38321 | 0.0 | 31.54 Comm | 0.062654 | 0.062654 | 0.062654 | 0.0 | 5.16 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.05 Other | | 0.09499 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 318 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512130 -2220.9412 -2220.9412 865.69869 -325.46674 201.58915 2720.9737 -2220.9412 0 512200 -2220.9641 -2220.9641 -20.024472 -28.724402 -15.396399 -15.952616 -2220.9641 0 512300 -2220.9648 -2220.9648 -4.8313097 15.762476 -21.908901 -8.3475037 -2220.9648 0 512400 -2220.9648 -2220.9648 -2.5986344 -0.56172455 -7.2038711 -0.030307413 -2220.9648 0 512500 -2220.9648 -2220.9648 -0.059119503 0.068186179 -0.013947267 -0.23159742 -2220.9648 0 512600 -2220.9648 -2220.9648 -0.066645462 -0.069851323 -0.28885055 0.15876548 -2220.9648 0 512700 -2220.9648 -2220.9648 0.075560067 0.071667837 0.024243926 0.13076844 -2220.9648 0 512800 -2220.9648 -2220.9648 -0.11589384 -0.10208643 -0.097687155 -0.14790792 -2220.9648 0 512900 -2220.9648 -2220.9648 0.076206979 0.088458139 0.068893612 0.071269185 -2220.9648 0 513000 -2220.9648 -2220.9648 0.11408383 0.044770453 0.13006895 0.1674121 -2220.9648 0 513100 -2220.9648 -2220.9648 0.072354926 0.081081576 0.050996226 0.084986975 -2220.9648 0 513200 -2220.9648 -2220.9648 0.023845107 0.026240573 0.016609913 0.028684835 -2220.9648 0 513300 -2220.9648 -2220.9648 -0.014986954 -0.022335104 -0.01334424 -0.0092815189 -2220.9648 0 513400 -2220.9648 -2220.9648 -0.0010570826 -0.0019956106 -0.0017439391 0.00056830186 -2220.9648 0 513500 -2220.9648 -2220.9648 0.00095441577 0.00076690443 0.00056546714 0.0015308757 -2220.9648 0 513600 -2220.9648 -2220.9648 2.1233276e-05 6.6770836e-06 -4.6154374e-06 6.1638181e-05 -2220.9648 0 513700 -2220.9648 -2220.9648 7.0072368e-08 2.3530804e-07 4.9987942e-08 -7.5078879e-08 -2220.9648 0 513730 -2220.9648 -2220.9648 9.2858008e-08 1.2662213e-07 1.1502434e-07 3.6927556e-08 -2220.9648 0 Loop time of 2.44007 on 1 procs for 1600 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 = -2220.94121827 -2220.96479249 -2220.96479249 Force two-norm initial, final = 9.24781 5.93493e-10 Force max component initial, final = 8.99598 4.18731e-10 Final line search alpha, max atom move = 1 4.18731e-10 Iterations, force evaluations = 1600 3200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.877 | 1.877 | 1.877 | 0.0 | 76.92 Neigh | 0.23381 | 0.23381 | 0.23381 | 0.0 | 9.58 Comm | 0.090849 | 0.090849 | 0.090849 | 0.0 | 3.72 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Modify | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 0.07 Other | | 0.2365 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 246 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513730 -2220.6073 -2220.6073 579.24979 -228.3329 142.07769 1824.0046 -2220.6073 0 513800 -2220.6175 -2220.6175 -235.75737 -145.39126 -291.88663 -269.99421 -2220.6175 0 513900 -2220.6179 -2220.6179 -1.148977 -1.9727729 0.44966107 -1.9238191 -2220.6179 0 514000 -2220.6179 -2220.6179 -1.0803968 -5.3110931 1.3324763 0.73742647 -2220.6179 0 514100 -2220.6179 -2220.6179 -0.62336521 -0.025753831 -0.77462767 -1.0697141 -2220.6179 0 514200 -2220.6179 -2220.6179 -0.16709208 -0.95044825 -0.55183579 1.0010078 -2220.6179 0 514300 -2220.6179 -2220.6179 0.050579097 0.099563943 0.062530048 -0.010356699 -2220.6179 0 514400 -2220.6179 -2220.6179 -0.060809068 -0.079477636 -0.047226269 -0.055723299 -2220.6179 0 514444 -2220.6179 -2220.6179 0.02470582 0.08793638 -0.20073936 0.18692044 -2220.6179 0 Loop time of 1.19494 on 1 procs for 714 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 = -2220.60731051 -2220.61787472 -2220.61787472 Force two-norm initial, final = 6.20292 0.000961315 Force max component initial, final = 6.03173 0.000663902 Final line search alpha, max atom move = 1 0.000663902 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80831 | 0.80831 | 0.80831 | 0.0 | 67.64 Neigh | 0.23538 | 0.23538 | 0.23538 | 0.0 | 19.70 Comm | 0.049826 | 0.049826 | 0.049826 | 0.0 | 4.17 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.06 Other | | 0.1006 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 254 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514444 -2220.4406 -2220.4406 300.26977 -79.883803 68.275789 912.41733 -2220.4406 0 514500 -2220.4431 -2220.4431 -100.16685 -52.962914 -47.654292 -199.88335 -2220.4431 0 514600 -2220.4433 -2220.4433 -9.1314715 -11.617877 -19.885719 4.1091821 -2220.4433 0 514700 -2220.4433 -2220.4433 -0.30248244 -0.090869513 -0.45753387 -0.35904393 -2220.4433 0 514800 -2220.4433 -2220.4433 0.30458168 0.31325972 0.30306249 0.29742285 -2220.4433 0 514857 -2220.4433 -2220.4433 0.05092445 -0.28955238 0.096931847 0.34539389 -2220.4433 0 Loop time of 0.740983 on 1 procs for 413 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 = -2220.44057716 -2220.44327887 -2220.44327887 Force two-norm initial, final = 3.09083 0.00164351 Force max component initial, final = 3.01766 0.00114233 Final line search alpha, max atom move = 1 0.00114233 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46259 | 0.46259 | 0.46259 | 0.0 | 62.43 Neigh | 0.18901 | 0.18901 | 0.18901 | 0.0 | 25.51 Comm | 0.031591 | 0.031591 | 0.031591 | 0.0 | 4.26 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.06 Other | | 0.05727 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 208 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514857 -2220.4394 -2220.4394 2.0230436 -9.7923794 8.7634506 7.0980597 -2220.4394 0 514900 -2220.4394 -2220.4394 -0.1481465 -0.73835285 -0.17725316 0.47116651 -2220.4394 0 515000 -2220.4394 -2220.4394 -0.0061371193 -0.0082809315 -0.079950517 0.069820091 -2220.4394 0 515054 -2220.4394 -2220.4394 0.11147037 0.035153812 0.00012564824 0.29913164 -2220.4394 0 Loop time of 0.282404 on 1 procs for 197 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.43943102 -2220.43943252 -2220.43943252 Force two-norm initial, final = 0.0516533 0.00116803 Force max component initial, final = 0.032389 0.000989401 Final line search alpha, max atom move = 1 0.000989401 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22978 | 0.22978 | 0.22978 | 0.0 | 81.37 Neigh | 0.013402 | 0.013402 | 0.013402 | 0.0 | 4.75 Comm | 0.010369 | 0.010369 | 0.010369 | 0.0 | 3.67 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.09 Other | | 0.02855 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515054 -2220.6046 -2220.6046 -256.53443 119.10331 -61.065923 -827.64067 -2220.6046 0 515100 -2220.6068 -2220.6068 -53.295323 5.0979387 -131.72284 -33.26107 -2220.6068 0 515200 -2220.607 -2220.607 -4.9533921 -3.5313604 -15.526692 4.1978765 -2220.607 0 515300 -2220.607 -2220.607 0.38786864 0.91690522 -0.21438319 0.46108389 -2220.607 0 515400 -2220.607 -2220.607 -0.39440088 -0.46596315 -0.52656443 -0.19067507 -2220.607 0 515418 -2220.607 -2220.607 0.065792437 0.078678713 0.084747462 0.033951135 -2220.607 0 Loop time of 0.677911 on 1 procs for 364 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.60463681 -2220.60696899 -2220.60696899 Force two-norm initial, final = 2.82175 0.000520187 Force max component initial, final = 2.73749 0.000280292 Final line search alpha, max atom move = 1 0.000280292 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40406 | 0.40406 | 0.40406 | 0.0 | 59.60 Neigh | 0.19391 | 0.19391 | 0.19391 | 0.0 | 28.60 Comm | 0.029657 | 0.029657 | 0.029657 | 0.0 | 4.37 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.06 Other | | 0.0498 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 212 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515418 -2220.9363 -2220.9363 -529.5757 201.21232 -122.38218 -1667.5573 -2220.9363 0 515500 -2220.9456 -2220.9456 -24.226632 -31.235426 -18.572777 -22.871693 -2220.9456 0 515600 -2220.9459 -2220.9459 -7.2185894 -3.954593 -14.563392 -3.1377833 -2220.9459 0 515700 -2220.9459 -2220.9459 6.8084962 7.6243062 5.1272143 7.673968 -2220.9459 0 515800 -2220.9459 -2220.9459 -0.11851342 -0.018209646 0.31296398 -0.6502946 -2220.9459 0 515900 -2220.9459 -2220.9459 -0.030403234 -0.040922613 -0.028485672 -0.021801417 -2220.9459 0 516000 -2220.9459 -2220.9459 -0.019075033 0.00010634981 -0.04552578 -0.011805669 -2220.9459 0 516100 -2220.9459 -2220.9459 -0.022017746 -0.02442946 -0.0052986307 -0.036325147 -2220.9459 0 516200 -2220.9459 -2220.9459 0.0069509196 0.0088254392 0.04802915 -0.036001831 -2220.9459 0 516296 -2220.9459 -2220.9459 -0.0022124259 -0.00054220852 -0.0026420372 -0.003453032 -2220.9459 0 Loop time of 1.42681 on 1 procs for 878 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 = -2220.93633052 -2220.9459055 -2220.9459055 Force two-norm initial, final = 5.66764 1.4501e-05 Force max component initial, final = 5.51521 1.14204e-05 Final line search alpha, max atom move = 1 1.14204e-05 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 70.39 Neigh | 0.23843 | 0.23843 | 0.23843 | 0.0 | 16.71 Comm | 0.057624 | 0.057624 | 0.057624 | 0.0 | 4.04 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.06 Other | | 0.1253 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 258 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516296 -2221.4368 -2221.4368 -812.29315 263.39935 -201.74853 -2498.5303 -2221.4368 0 516300 -2221.4445 -2221.4445 -92.938821 662.27111 1963.2636 -2904.3512 -2221.4445 0 516400 -2221.4583 -2221.4583 -1.2016238 75.499061 -64.748642 -14.35529 -2221.4583 0 516500 -2221.4585 -2221.4585 2.9300076 -8.1734269 9.1466173 7.8168325 -2221.4585 0 516600 -2221.4585 -2221.4585 0.30166136 0.31449402 0.49325765 0.097232415 -2221.4585 0 516700 -2221.4585 -2221.4585 -0.52351716 -0.46378111 -0.25930647 -0.84746391 -2221.4585 0 516800 -2221.4585 -2221.4585 0.086179682 0.86693222 -0.24625237 -0.3621408 -2221.4585 0 516899 -2221.4585 -2221.4585 0.028819443 0.027346979 0.010012536 0.049098815 -2221.4585 0 Loop time of 1.10767 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 = -2221.43681882 -2221.45850446 -2221.45850446 Force two-norm initial, final = 8.48011 0.000192058 Force max component initial, final = 8.2624 0.000162365 Final line search alpha, max atom move = 1 0.000162365 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69308 | 0.69308 | 0.69308 | 0.0 | 62.57 Neigh | 0.2797 | 0.2797 | 0.2797 | 0.0 | 25.25 Comm | 0.053369 | 0.053369 | 0.053369 | 0.0 | 4.82 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.06 Other | | 0.08076 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 296 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516899 -2222.1088 -2222.1088 -1048.6973 338.64996 -238.83088 -3245.911 -2222.1088 0 516900 -2222.1105 -2222.1105 444.13244 797.54508 576.76608 -41.913831 -2222.1105 0 517000 -2222.1458 -2222.1458 -68.008396 127.24956 -87.450832 -243.82391 -2222.1458 0 517100 -2222.1467 -2222.1467 -0.96357092 -19.844604 -7.1193842 24.073276 -2222.1467 0 517200 -2222.1468 -2222.1468 -11.961983 -16.596027 -7.073683 -12.216239 -2222.1468 0 517300 -2222.1468 -2222.1468 -0.71589993 -0.65951814 -1.6211522 0.1329705 -2222.1468 0 517400 -2222.1468 -2222.1468 -1.9463901 -1.890061 0.22565331 -4.1747625 -2222.1468 0 517500 -2222.1468 -2222.1468 0.26321805 0.53678577 -0.081411396 0.33427978 -2222.1468 0 517600 -2222.1468 -2222.1468 -0.04363256 0.094301137 0.0016699438 -0.22686876 -2222.1468 0 517700 -2222.1468 -2222.1468 -0.081851668 -0.17304434 -0.054527664 -0.017983005 -2222.1468 0 517800 -2222.1468 -2222.1468 0.061396574 0.040111383 0.13865708 0.0054212537 -2222.1468 0 517819 -2222.1468 -2222.1468 -0.079091699 0.048851502 -0.18386517 -0.10226142 -2222.1468 0 Loop time of 1.64435 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 = -2222.10881007 -2222.14676619 -2222.14676619 Force two-norm initial, final = 11.0127 0.00072571 Force max component initial, final = 10.7317 0.000607745 Final line search alpha, max atom move = 1 0.000607745 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0436 | 1.0436 | 1.0436 | 0.0 | 63.46 Neigh | 0.39914 | 0.39914 | 0.39914 | 0.0 | 24.27 Comm | 0.069707 | 0.069707 | 0.069707 | 0.0 | 4.24 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.06 Other | | 0.1307 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 426 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517819 -2222.9525 -2222.9525 -1299.9727 383.2685 -309.21411 -3973.9726 -2222.9525 0 517900 -2223.0093 -2223.0093 -17.839959 -7.8788184 -20.202064 -25.438995 -2223.0093 0 518000 -2223.0103 -2223.0103 -30.862495 -10.442368 -59.182692 -22.962426 -2223.0103 0 518100 -2223.0103 -2223.0103 11.863778 4.1198474 29.385919 2.0855694 -2223.0103 0 518200 -2223.0103 -2223.0103 -0.84064447 -0.65351008 -0.61693433 -1.251489 -2223.0103 0 518300 -2223.0103 -2223.0103 -0.19661507 -0.9569068 -1.1301023 1.4971639 -2223.0103 0 518400 -2223.0103 -2223.0103 0.82629419 1.0486316 0.75516253 0.67508845 -2223.0103 0 518500 -2223.0103 -2223.0103 0.17296751 0.24924556 -0.036409386 0.30606637 -2223.0103 0 518600 -2223.0103 -2223.0103 -0.0050625788 -0.0074326441 -0.0032864823 -0.00446861 -2223.0103 0 518700 -2223.0103 -2223.0103 -0.0017649952 -0.0022075375 -0.0018458474 -0.0012416007 -2223.0103 0 518800 -2223.0103 -2223.0103 -0.00010119692 -0.00017605432 -3.8123842e-05 -8.9412615e-05 -2223.0103 0 518865 -2223.0103 -2223.0103 4.4755358e-07 1.3647396e-06 -3.3018055e-07 3.0810167e-07 -2223.0103 0 Loop time of 1.67641 on 1 procs for 1046 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 = -2222.95246681 -2223.0102921 -2223.0102921 Force two-norm initial, final = 13.4758 1.44491e-08 Force max component initial, final = 13.1352 4.50915e-09 Final line search alpha, max atom move = 1 4.50915e-09 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1519 | 1.1519 | 1.1519 | 0.0 | 68.71 Neigh | 0.31421 | 0.31421 | 0.31421 | 0.0 | 18.74 Comm | 0.06841 | 0.06841 | 0.06841 | 0.0 | 4.08 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.06 Other | | 0.1406 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 352 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518865 -2223.9596 -2223.9596 -1504.8612 440.59474 -355.29213 -4599.8862 -2223.9596 0 518900 -2224.0331 -2224.0331 488.96078 -270.1521 1051.8972 685.13722 -2224.0331 0 519000 -2224.0384 -2224.0384 23.944628 19.181283 -119.46414 172.11674 -2224.0384 0 519100 -2224.0389 -2224.0389 3.0001081 15.088996 -14.976015 8.8873427 -2224.0389 0 519200 -2224.0389 -2224.0389 0.75339089 0.90089024 0.44048395 0.91879847 -2224.0389 0 519300 -2224.0389 -2224.0389 -0.6374799 -0.82759826 -0.46228626 -0.62255519 -2224.0389 0 519400 -2224.0389 -2224.0389 0.38289157 1.8535955 0.74518403 -1.4501048 -2224.0389 0 519496 -2224.0389 -2224.0389 -0.10177722 -0.055012752 -0.078941656 -0.17137727 -2224.0389 0 Loop time of 1.09735 on 1 procs for 631 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 = -2223.95957482 -2224.03894002 -2224.03894002 Force two-norm initial, final = 15.5971 0.000837829 Force max component initial, final = 15.1989 0.000566276 Final line search alpha, max atom move = 1 0.000566276 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6469 | 0.6469 | 0.6469 | 0.0 | 58.95 Neigh | 0.32565 | 0.32565 | 0.32565 | 0.0 | 29.68 Comm | 0.048665 | 0.048665 | 0.048665 | 0.0 | 4.43 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.05 Other | | 0.07544 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 390 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519496 -2225.1087 -2225.1087 -1672.6587 458.01662 -381.8955 -5094.0971 -2225.1087 0 519500 -2225.1457 -2225.1457 -561.58673 1067.1688 3841.255 -6593.184 -2225.1457 0 519600 -2225.2075 -2225.2075 -44.459017 -50.496312 -59.295285 -23.585454 -2225.2075 0 519700 -2225.2083 -2225.2083 20.707814 42.201475 0.58514542 19.33682 -2225.2083 0 519800 -2225.2083 -2225.2083 -1.1094725 4.1180211 -6.4927166 -0.95372193 -2225.2083 0 519900 -2225.2083 -2225.2083 -0.37622684 -0.78260206 0.17855889 -0.52463736 -2225.2083 0 520000 -2225.2083 -2225.2083 0.031274707 0.16436736 0.14844524 -0.21898847 -2225.2083 0 520100 -2225.2083 -2225.2083 0.048014508 -0.09749589 0.10959943 0.13193998 -2225.2083 0 520184 -2225.2083 -2225.2083 0.076951607 0.12622247 0.088077906 0.01655445 -2225.2083 0 Loop time of 1.24801 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.10865402 -2225.20832594 -2225.20832594 Force two-norm initial, final = 17.2606 0.000722195 Force max component initial, final = 16.8254 0.000416687 Final line search alpha, max atom move = 1 0.000416687 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75624 | 0.75624 | 0.75624 | 0.0 | 60.60 Neigh | 0.34313 | 0.34313 | 0.34313 | 0.0 | 27.49 Comm | 0.054702 | 0.054702 | 0.054702 | 0.0 | 4.38 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.05 Other | | 0.09312 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 Neighbor list builds = 381 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520184 -2226.3557 -2226.3557 -1766.9835 446.81249 -422.70556 -5325.0575 -2226.3557 0 520200 -2226.4466 -2226.4466 -313.38842 604.19009 90.0761 -1634.4314 -2226.4466 0 520300 -2226.4655 -2226.4655 -505.26625 -713.29518 -448.4064 -354.09716 -2226.4655 0 520400 -2226.4672 -2226.4672 -28.642385 -20.33265 -29.146545 -36.44796 -2226.4672 0 520500 -2226.4672 -2226.4672 0.83066414 0.57101321 0.87413906 1.0468401 -2226.4672 0 520600 -2226.4672 -2226.4672 0.010519782 0.37898299 0.067515282 -0.41493892 -2226.4672 0 520700 -2226.4672 -2226.4672 -0.077052944 0.27698126 -0.23433012 -0.27380997 -2226.4672 0 520800 -2226.4672 -2226.4672 0.075008953 0.10364227 0.093720489 0.027664104 -2226.4672 0 520900 -2226.4672 -2226.4672 0.032354186 -0.0040264968 -0.032852627 0.13394168 -2226.4672 0 521000 -2226.4672 -2226.4672 -0.00016660252 -0.00059467968 -0.0032839122 0.0033787843 -2226.4672 0 521100 -2226.4672 -2226.4672 -2.0755025e-06 -3.0965967e-05 2.4712973e-05 2.6486487e-08 -2226.4672 0 521200 -2226.4672 -2226.4672 4.0149302e-07 -1.1086429e-06 -1.8630506e-06 4.1761726e-06 -2226.4672 0 521250 -2226.4672 -2226.4672 -3.6082719e-07 -2.3790767e-07 -4.5521719e-07 -3.893567e-07 -2226.4672 0 Loop time of 1.66182 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.35568258 -2226.4671989 -2226.4671989 Force two-norm initial, final = 18.0431 2.23924e-09 Force max component initial, final = 17.5808 1.50235e-09 Final line search alpha, max atom move = 1 1.50235e-09 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1356 | 1.1356 | 1.1356 | 0.0 | 68.33 Neigh | 0.32167 | 0.32167 | 0.32167 | 0.0 | 19.36 Comm | 0.06829 | 0.06829 | 0.06829 | 0.0 | 4.11 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.06 Other | | 0.135 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 368 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521250 -2227.612 -2227.612 -1752.231 391.38263 -432.82916 -5215.2465 -2227.612 0 521300 -2227.7148 -2227.7148 99.175258 -16.397905 213.15045 100.77323 -2227.7148 0 521400 -2227.7199 -2227.7199 7.2966229 9.1413897 -15.945734 28.694213 -2227.7199 0 521500 -2227.7202 -2227.7202 2.6110072 2.7919714 2.7883335 2.2527166 -2227.7202 0 521600 -2227.7202 -2227.7202 1.2127936 5.4117343 -2.2250728 0.45171927 -2227.7202 0 521700 -2227.7202 -2227.7202 0.18919219 0.17998244 0.20283024 0.1847639 -2227.7202 0 521800 -2227.7202 -2227.7202 0.13382901 -0.28870674 0.50655952 0.18363426 -2227.7202 0 521900 -2227.7202 -2227.7202 -0.18186882 -0.0997595 -0.21566757 -0.23017938 -2227.7202 0 522000 -2227.7202 -2227.7202 -0.3098448 -0.43119195 -0.26690441 -0.23143804 -2227.7202 0 522036 -2227.7202 -2227.7202 0.024059484 0.21835733 0.051416694 -0.19759558 -2227.7202 0 Loop time of 1.31435 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.61198057 -2227.72023782 -2227.72023782 Force two-norm initial, final = 17.6631 0.0010912 Force max component initial, final = 17.2107 0.000720194 Final line search alpha, max atom move = 1 0.000720194 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82548 | 0.82548 | 0.82548 | 0.0 | 62.81 Neigh | 0.33676 | 0.33676 | 0.33676 | 0.0 | 25.62 Comm | 0.056101 | 0.056101 | 0.056101 | 0.0 | 4.27 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.05 Other | | 0.09513 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 402 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522036 -2228.7336 -2228.7336 -1533.9529 304.2884 -369.69517 -4536.4521 -2228.7336 0 522100 -2228.8127 -2228.8127 -4.519892 26.360664 -78.613648 38.693309 -2228.8127 0 522200 -2228.8156 -2228.8156 -63.970053 -182.72352 25.4323 -34.618941 -2228.8156 0 522300 -2228.8157 -2228.8157 -3.3639941 -3.3763853 -3.9226541 -2.7929429 -2228.8157 0 522400 -2228.8157 -2228.8157 -0.93373158 -0.18008591 -1.8718875 -0.74922131 -2228.8157 0 522500 -2228.8157 -2228.8157 -0.99901802 -0.076556671 -1.7238322 -1.1966652 -2228.8157 0 522600 -2228.8157 -2228.8157 -0.30344759 -0.3452756 -0.50429472 -0.060772462 -2228.8157 0 522683 -2228.8157 -2228.8157 -0.18501619 -0.085027559 -0.18789053 -0.28213049 -2228.8157 0 Loop time of 1.35738 on 1 procs for 647 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 = -2228.73362309 -2228.81574307 -2228.81574307 Force two-norm initial, final = 15.3538 0.00122161 Force max component initial, final = 14.9644 0.000930731 Final line search alpha, max atom move = 1 0.000930731 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86442 | 0.86442 | 0.86442 | 0.0 | 63.68 Neigh | 0.32984 | 0.32984 | 0.32984 | 0.0 | 24.30 Comm | 0.052197 | 0.052197 | 0.052197 | 0.0 | 3.85 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.05 Other | | 0.1101 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 Neighbor list builds = 354 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522683 -2229.5232 -2229.5232 -1061.3529 170.76124 -244.5818 -3110.2383 -2229.5232 0 522700 -2229.5551 -2229.5551 -404.64329 765.80319 -724.4356 -1255.2975 -2229.5551 0 522800 -2229.5609 -2229.5609 21.906116 41.723991 5.4449865 18.549372 -2229.5609 0 522900 -2229.5612 -2229.5612 -3.5090588 10.033966 -8.9837187 -11.577424 -2229.5612 0 523000 -2229.5612 -2229.5612 -1.6347942 3.0905895 -8.7031304 0.70815831 -2229.5612 0 523100 -2229.5612 -2229.5612 -0.017329976 0.026366032 -0.048540636 -0.029815323 -2229.5612 0 523200 -2229.5612 -2229.5612 -0.014993687 -0.030388241 -0.022715877 0.0081230563 -2229.5612 0 523263 -2229.5612 -2229.5612 0.00047673965 0.00043852508 0.00068392737 0.0003077665 -2229.5612 0 Loop time of 1.15349 on 1 procs for 580 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 = -2229.52315051 -2229.56123692 -2229.56123692 Force two-norm initial, final = 10.5181 7.8633e-06 Force max component initial, final = 10.2561 2.25486e-06 Final line search alpha, max atom move = 1 2.25486e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67944 | 0.67944 | 0.67944 | 0.0 | 58.90 Neigh | 0.32625 | 0.32625 | 0.32625 | 0.0 | 28.28 Comm | 0.060569 | 0.060569 | 0.060569 | 0.0 | 5.25 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.05 Other | | 0.08646 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48474 ave 48474 max 48474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48474 Ave neighs/atom = 417.879 Neighbor list builds = 324 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523263 -2229.781 -2229.781 -330.19857 13.602468 -45.339682 -958.8585 -2229.781 0 523300 -2229.7842 -2229.7842 -58.373863 -68.516548 -42.80496 -63.80008 -2229.7842 0 523400 -2229.7845 -2229.7845 0.36360629 -0.27467252 -0.60175344 1.9672448 -2229.7845 0 523500 -2229.7845 -2229.7845 0.41611623 -2.4674718 1.1848573 2.5309632 -2229.7845 0 523600 -2229.7845 -2229.7845 0.18753811 -0.015403519 -0.56143188 1.1394497 -2229.7845 0 523700 -2229.7845 -2229.7845 0.013418844 0.016091473 -0.0071313908 0.031296449 -2229.7845 0 523800 -2229.7845 -2229.7845 0.0038356817 -0.037523554 0.046915347 0.0021152522 -2229.7845 0 523900 -2229.7845 -2229.7845 0.0023434908 -0.0015095956 0.016182831 -0.0076427634 -2229.7845 0 524000 -2229.7845 -2229.7845 0.00016398445 -0.0013621379 0.001402455 0.00045163625 -2229.7845 0 524011 -2229.7845 -2229.7845 0.0015549377 -0.001830616 -0.0021998487 0.0086952778 -2229.7845 0 Loop time of 1.186 on 1 procs for 748 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.78101873 -2229.78452935 -2229.78452935 Force two-norm initial, final = 3.23275 3.04149e-05 Force max component initial, final = 3.16114 2.86669e-05 Final line search alpha, max atom move = 1 2.86669e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84524 | 0.84524 | 0.84524 | 0.0 | 71.27 Neigh | 0.18943 | 0.18943 | 0.18943 | 0.0 | 15.97 Comm | 0.046902 | 0.046902 | 0.046902 | 0.0 | 3.95 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.1035 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 Neighbor list builds = 209 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524011 -2229.4215 -2229.4215 546.13967 -138.54629 198.4314 1578.5339 -2229.4215 0 524100 -2229.4303 -2229.4303 9.5603338 16.403151 9.2124612 3.0653889 -2229.4303 0 524200 -2229.4305 -2229.4305 -7.3846161 -4.5523533 -9.7225342 -7.8789608 -2229.4305 0 524300 -2229.4305 -2229.4305 0.087923807 -0.05555169 0.029771092 0.28955202 -2229.4305 0 524359 -2229.4305 -2229.4305 -0.10121818 -0.11573655 -0.16722639 -0.0206916 -2229.4305 0 Loop time of 0.688147 on 1 procs for 348 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.42148769 -2229.43047859 -2229.43047859 Force two-norm initial, final = 5.37366 0.00122785 Force max component initial, final = 5.20372 0.000551313 Final line search alpha, max atom move = 1 0.000551313 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39735 | 0.39735 | 0.39735 | 0.0 | 57.74 Neigh | 0.20889 | 0.20889 | 0.20889 | 0.0 | 30.36 Comm | 0.03034 | 0.03034 | 0.03034 | 0.0 | 4.41 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.06 Other | | 0.05109 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 226 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524359 -2228.5438 -2228.5438 1293.4172 -361.47883 403.81582 3837.9145 -2228.5438 0 524400 -2228.5912 -2228.5912 -478.40123 -122.87297 -515.39301 -796.93772 -2228.5912 0 524500 -2228.5947 -2228.5947 27.011861 38.939953 64.736624 -22.640994 -2228.5947 0 524600 -2228.595 -2228.595 -0.043270019 4.2343726 -2.5899029 -1.7742797 -2228.595 0 524700 -2228.595 -2228.595 -2.9006556 -3.3257622 -3.4488416 -1.9273629 -2228.595 0 524800 -2228.595 -2228.595 -1.4414963 1.2901222 2.4006127 -8.0152237 -2228.595 0 524900 -2228.595 -2228.595 0.021242661 0.4731431 -0.24024405 -0.16917107 -2228.595 0 525000 -2228.595 -2228.595 -0.53216521 -0.58866484 -0.33185554 -0.67597524 -2228.595 0 525100 -2228.595 -2228.595 0.07080035 -0.035532546 0.03956796 0.20836564 -2228.595 0 525200 -2228.595 -2228.595 -0.0045556444 -0.0037631424 -0.0078064181 -0.0020973727 -2228.595 0 525300 -2228.595 -2228.595 -6.3510519e-05 -0.00031002922 0.00049359669 -0.00037409902 -2228.595 0 525376 -2228.595 -2228.595 -2.9982657e-07 -1.0397819e-06 -7.6653668e-06 7.8056689e-06 -2228.595 0 Loop time of 2.06124 on 1 procs for 1017 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 = -2228.5438308 -2228.59499659 -2228.59499659 Force two-norm initial, final = 13.0485 4.38084e-08 Force max component initial, final = 12.6533 2.57329e-08 Final line search alpha, max atom move = 1 2.57329e-08 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4261 | 1.4261 | 1.4261 | 0.0 | 69.19 Neigh | 0.37957 | 0.37957 | 0.37957 | 0.0 | 18.41 Comm | 0.078351 | 0.078351 | 0.078351 | 0.0 | 3.80 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.06 Other | | 0.1758 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 404 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525376 -2227.3694 -2227.3694 1849.9445 -454.64768 531.82112 5472.66 -2227.3694 0 525400 -2227.4568 -2227.4568 17.021775 221.53813 -30.724299 -139.74851 -2227.4568 0 525500 -2227.4659 -2227.4659 -108.26527 87.812475 -112.65992 -299.94837 -2227.4659 0 525600 -2227.4664 -2227.4664 1.4811188 0.20847727 2.2890314 1.9458477 -2227.4664 0 525700 -2227.4665 -2227.4665 4.9132882 -3.4564812 9.8488436 8.3475023 -2227.4665 0 525800 -2227.4665 -2227.4665 -0.48962186 -0.71698154 -0.20045342 -0.55143064 -2227.4665 0 525900 -2227.4665 -2227.4665 -0.071556342 0.0767681 -0.15292837 -0.13850876 -2227.4665 0 526000 -2227.4665 -2227.4665 -0.46304277 -0.66194838 0.62756546 -1.3547454 -2227.4665 0 526100 -2227.4665 -2227.4665 -0.15254139 -0.16684137 -0.39853064 0.10774784 -2227.4665 0 526200 -2227.4665 -2227.4665 0.012088968 0.10811053 0.072761114 -0.14460474 -2227.4665 0 526300 -2227.4665 -2227.4665 0.28745966 0.27654409 0.25616532 0.32966955 -2227.4665 0 526400 -2227.4665 -2227.4665 0.099872507 0.077247931 0.015412758 0.20695683 -2227.4665 0 526500 -2227.4665 -2227.4665 0.0055255547 0.014701243 0.021952702 -0.020077282 -2227.4665 0 526600 -2227.4665 -2227.4665 0.10759149 0.11032493 0.09157764 0.1208719 -2227.4665 0 526700 -2227.4665 -2227.4665 0.0049154187 -0.0074649223 -0.0047915654 0.027002744 -2227.4665 0 526800 -2227.4665 -2227.4665 -0.017180809 -0.21354669 0.063639089 0.098365174 -2227.4665 0 526900 -2227.4665 -2227.4665 -0.00034868738 0.00040291807 -0.00029046443 -0.0011585158 -2227.4665 0 527000 -2227.4665 -2227.4665 -3.5994154e-05 -5.2746065e-05 -1.8044146e-05 -3.719225e-05 -2227.4665 0 527032 -2227.4665 -2227.4665 -1.1001521e-05 -4.0269957e-05 2.5816479e-05 -1.8551084e-05 -2227.4665 0 Loop time of 3.8563 on 1 procs for 1656 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 = -2227.36936909 -2227.46646236 -2227.46646236 Force two-norm initial, final = 18.5631 1.70342e-07 Force max component initial, final = 18.0475 1.32868e-07 Final line search alpha, max atom move = 1 1.32868e-07 Iterations, force evaluations = 1656 3312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.665 | 2.665 | 2.665 | 0.0 | 69.11 Neigh | 0.67899 | 0.67899 | 0.67899 | 0.0 | 17.61 Comm | 0.12643 | 0.12643 | 0.12643 | 0.0 | 3.28 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.01 Modify | 0.001879 | 0.001879 | 0.001879 | 0.0 | 0.05 Other | | 0.3836 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 Neighbor list builds = 392 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527032 -2226.1081 -2226.1081 2074.2288 -517.7964 593.16225 6147.3204 -2226.1081 0 527100 -2226.2237 -2226.2237 81.323637 70.718459 -504.36749 677.61995 -2226.2237 0 527200 -2226.2277 -2226.2277 -9.6519872 -18.87154 -0.4059872 -9.6784345 -2226.2277 0 527300 -2226.2278 -2226.2278 2.0575569 -0.38826958 10.275954 -3.7150134 -2226.2278 0 527400 -2226.2278 -2226.2278 14.749806 14.772902 16.552776 12.923739 -2226.2278 0 527500 -2226.2278 -2226.2278 0.032790711 0.22039007 0.16816423 -0.29018217 -2226.2278 0 527600 -2226.2278 -2226.2278 0.32932523 0.35907761 0.46374038 0.1651577 -2226.2278 0 527700 -2226.2278 -2226.2278 0.10099104 0.12171862 0.1997769 -0.018522409 -2226.2278 0 527800 -2226.2278 -2226.2278 0.099505538 0.021282651 0.1316533 0.14558067 -2226.2278 0 527900 -2226.2278 -2226.2278 0.060210541 0.13464785 0.014410925 0.03157285 -2226.2278 0 527958 -2226.2278 -2226.2278 0.075331039 -0.026789508 0.16794847 0.084834161 -2226.2278 0 Loop time of 1.72585 on 1 procs for 926 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 = -2226.10808961 -2226.22778637 -2226.22778637 Force two-norm initial, final = 20.855 0.000654979 Force max component initial, final = 20.2798 0.000554248 Final line search alpha, max atom move = 1 0.000554248 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1496 | 1.1496 | 1.1496 | 0.0 | 66.61 Neigh | 0.35282 | 0.35282 | 0.35282 | 0.0 | 20.44 Comm | 0.075288 | 0.075288 | 0.075288 | 0.0 | 4.36 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.06 Other | | 0.147 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 346 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527958 -2225.5221 -2225.5221 1073.6109 243.14702 -245.01755 3222.7031 -2225.5221 0 528000 -2225.5542 -2225.5542 -20.18801 -29.427087 -30.753684 -0.38325915 -2225.5542 0 528100 -2225.5562 -2225.5562 -2.3505179 50.475459 -64.95616 7.429147 -2225.5562 0 528200 -2225.5565 -2225.5565 -2.0291641 -1.609926 -1.0399734 -3.4375929 -2225.5565 0 528300 -2225.5565 -2225.5565 3.1508371 2.0840327 4.9398522 2.4286266 -2225.5565 0 528400 -2225.5565 -2225.5565 0.083713639 0.21709706 -0.26781487 0.30185872 -2225.5565 0 528500 -2225.5565 -2225.5565 0.17806494 -0.02358749 0.22425271 0.33352962 -2225.5565 0 528600 -2225.5565 -2225.5565 -0.14592782 0.018416482 -0.31300379 -0.14319616 -2225.5565 0 528700 -2225.5565 -2225.5565 0.0015792144 0.0012770216 0.00077614175 0.0026844798 -2225.5565 0 528800 -2225.5565 -2225.5565 0.0015575538 0.0017179428 0.00068345138 0.0022712674 -2225.5565 0 528900 -2225.5565 -2225.5565 3.0885648e-05 5.6908093e-05 1.0099443e-05 2.564941e-05 -2225.5565 0 529000 -2225.5565 -2225.5565 4.5257743e-07 -4.2962514e-07 1.6410904e-06 1.4626702e-07 -2225.5565 0 529086 -2225.5565 -2225.5565 -3.538257e-07 -2.9461444e-07 -7.7513305e-07 8.2704029e-09 -2225.5565 0 Loop time of 2.10593 on 1 procs for 1128 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 = -2225.52210325 -2225.55648027 -2225.55648027 Force two-norm initial, final = 10.9095 2.75132e-09 Force max component initial, final = 10.636 2.55888e-09 Final line search alpha, max atom move = 1 2.55888e-09 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4397 | 1.4397 | 1.4397 | 0.0 | 68.37 Neigh | 0.40286 | 0.40286 | 0.40286 | 0.0 | 19.13 Comm | 0.075824 | 0.075824 | 0.075824 | 0.0 | 3.60 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.06 Other | | 0.1861 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 302 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529086 -2224.1897 -2224.1897 2094.3636 -540.06434 470.85668 6352.2984 -2224.1897 0 529100 -2224.2903 -2224.2903 -43.433632 -381.93132 -20.869737 272.50016 -2224.2903 0 529200 -2224.3138 -2224.3138 26.767812 266.43299 -65.134346 -120.99521 -2224.3138 0 529300 -2224.3146 -2224.3146 1.5154741 1.8544221 4.7230327 -2.0310325 -2224.3146 0 529400 -2224.3146 -2224.3146 -3.1361155 -0.53968355 -0.74476932 -8.1238938 -2224.3146 0 529500 -2224.3146 -2224.3146 -4.8815357 3.5790294 1.7772384 -20.000875 -2224.3146 0 529600 -2224.3146 -2224.3146 -1.3000586 -1.860187 -1.077097 -0.962892 -2224.3146 0 529700 -2224.3146 -2224.3146 -0.017574324 -0.10121761 0.066737603 -0.018242965 -2224.3146 0 529729 -2224.3146 -2224.3146 0.040886544 0.1392345 -0.030178762 0.013603896 -2224.3146 0 Loop time of 1.50347 on 1 procs for 643 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 = -2224.18971046 -2224.31461712 -2224.31461712 Force two-norm initial, final = 21.5147 0.000615161 Force max component initial, final = 20.9696 0.000459881 Final line search alpha, max atom move = 1 0.000459881 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87731 | 0.87731 | 0.87731 | 0.0 | 58.35 Neigh | 0.44348 | 0.44348 | 0.44348 | 0.0 | 29.50 Comm | 0.058114 | 0.058114 | 0.058114 | 0.0 | 3.87 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.05 Other | | 0.1236 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 352 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529729 -2223.099 -2223.099 1892.0402 -519.66619 411.71473 5784.072 -2223.099 0 529800 -2223.1996 -2223.1996 -3.9599683 66.604052 -100.59133 22.107374 -2223.1996 0 529900 -2223.2015 -2223.2015 56.198753 108.53355 140.78233 -80.719618 -2223.2015 0 530000 -2223.2018 -2223.2018 6.9487077 0.068622453 10.16179 10.61571 -2223.2018 0 530100 -2223.2018 -2223.2018 2.458336 2.1727994 4.1019317 1.100277 -2223.2018 0 530200 -2223.2018 -2223.2018 0.28899081 -0.1729958 0.28132855 0.75863968 -2223.2018 0 530300 -2223.2018 -2223.2018 0.046936287 0.068252543 0.057723449 0.014832869 -2223.2018 0 530400 -2223.2018 -2223.2018 0.016674451 -0.0037767453 0.017691167 0.03610893 -2223.2018 0 530500 -2223.2018 -2223.2018 -0.0057506474 -0.0052290021 -0.0073926815 -0.0046302586 -2223.2018 0 530600 -2223.2018 -2223.2018 -0.00011258782 0.00043624047 -0.00038972894 -0.00038427498 -2223.2018 0 530700 -2223.2018 -2223.2018 -2.5026839e-06 -6.8164812e-06 2.279888e-06 -2.9714584e-06 -2223.2018 0 530795 -2223.2018 -2223.2018 -6.55972e-05 -4.2281679e-06 -0.0001185698 -7.3993631e-05 -2223.2018 0 Loop time of 2.09264 on 1 procs for 1066 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 = -2223.09895992 -2223.20181508 -2223.20181508 Force two-norm initial, final = 19.5936 4.66634e-07 Force max component initial, final = 19.1023 3.91728e-07 Final line search alpha, max atom move = 1 3.91728e-07 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4022 | 1.4022 | 1.4022 | 0.0 | 67.01 Neigh | 0.38559 | 0.38559 | 0.38559 | 0.0 | 18.43 Comm | 0.11133 | 0.11133 | 0.11133 | 0.0 | 5.32 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.06 Other | | 0.192 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 359 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530795 -2222.1719 -2222.1719 1632.9318 -464.53555 356.69475 5006.6363 -2222.1719 0 530800 -2222.2119 -2222.2119 -6273.3236 -7677.4247 -7438.024 -3704.522 -2222.2119 0 530900 -2222.2484 -2222.2484 -251.1659 -163.38935 -278.66718 -311.44118 -2222.2484 0 531000 -2222.249 -2222.249 -17.260908 -66.013629 11.449901 2.7810039 -2222.249 0 531100 -2222.249 -2222.249 -37.462528 -40.662472 -33.315737 -38.409374 -2222.249 0 531200 -2222.2491 -2222.2491 -0.17487975 1.3178397 -0.19911631 -1.6433627 -2222.2491 0 531300 -2222.2491 -2222.2491 0.95686796 -0.83763923 3.0419665 0.66627665 -2222.2491 0 531400 -2222.2491 -2222.2491 -0.032812982 -0.14846758 0.054821525 -0.004792893 -2222.2491 0 531425 -2222.2491 -2222.2491 0.056720542 0.13038586 -0.12371119 0.16348696 -2222.2491 0 Loop time of 2.4783 on 1 procs for 630 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 = -2222.17189573 -2222.24905725 -2222.24905725 Force two-norm initial, final = 16.964 0.000982793 Force max component initial, final = 16.5416 0.000540143 Final line search alpha, max atom move = 1 0.000540143 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4065 | 1.4065 | 1.4065 | 0.0 | 56.75 Neigh | 0.79575 | 0.79575 | 0.79575 | 0.0 | 32.11 Comm | 0.12281 | 0.12281 | 0.12281 | 0.0 | 4.96 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.03 Other | | 0.1523 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 455 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531425 -2221.4164 -2221.4164 1347.2169 -419.7102 293.9454 4167.4154 -2221.4164 0 531500 -2221.4678 -2221.4678 -44.173791 -90.454538 -43.662616 1.5957822 -2221.4678 0 531600 -2221.4693 -2221.4693 2.4202804 -2.7128973 7.8060106 2.1677279 -2221.4693 0 531700 -2221.4693 -2221.4693 -0.59307101 -0.86926667 -0.70621176 -0.2037346 -2221.4693 0 531800 -2221.4693 -2221.4693 0.25924697 1.5840934 -1.0937381 0.28738557 -2221.4693 0 531900 -2221.4693 -2221.4693 0.059678618 0.799209 0.15738695 -0.77756009 -2221.4693 0 532000 -2221.4693 -2221.4693 -0.10843358 -0.086357444 -0.10757612 -0.13136718 -2221.4693 0 532100 -2221.4693 -2221.4693 -0.20843721 -0.2938003 -0.27817273 -0.053338585 -2221.4693 0 532200 -2221.4693 -2221.4693 0.087765156 0.043348164 0.12336692 0.096580389 -2221.4693 0 532300 -2221.4693 -2221.4693 -0.0009062621 0.0089263091 -0.0050982859 -0.0065468095 -2221.4693 0 532339 -2221.4693 -2221.4693 0.0023631368 0.0028644517 -0.0019460688 0.0061710273 -2221.4693 0 Loop time of 1.95161 on 1 procs for 914 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.41640323 -2221.46931896 -2221.46931896 Force two-norm initial, final = 14.1248 2.54447e-05 Force max component initial, final = 13.774 2.0396e-05 Final line search alpha, max atom move = 1 2.0396e-05 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3841 | 1.3841 | 1.3841 | 0.0 | 70.92 Neigh | 0.32063 | 0.32063 | 0.32063 | 0.0 | 16.43 Comm | 0.06559 | 0.06559 | 0.06559 | 0.0 | 3.36 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.05 Other | | 0.1801 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 350 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532339 -2220.8335 -2220.8335 1021.5901 -336.00645 214.52374 3186.253 -2220.8335 0 532400 -2220.8643 -2220.8643 6.1140413 83.514829 -60.784697 -4.3880086 -2220.8643 0 532500 -2220.8654 -2220.8654 -24.952368 -53.94507 3.2514405 -24.163476 -2220.8654 0 532600 -2220.8654 -2220.8654 4.6880257 19.530464 -16.048217 10.58183 -2220.8654 0 532700 -2220.8654 -2220.8654 -0.36099225 -1.2915185 0.48660807 -0.2780663 -2220.8654 0 532800 -2220.8654 -2220.8654 0.25639295 0.22919515 0.2865032 0.25348051 -2220.8654 0 532900 -2220.8654 -2220.8654 0.36746897 0.30430832 0.70835096 0.089747629 -2220.8654 0 532959 -2220.8654 -2220.8654 -0.086167856 -0.17979086 -0.072652036 -0.0060606697 -2220.8654 0 Loop time of 1.23183 on 1 procs for 620 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.83354921 -2220.86544035 -2220.86544035 Force two-norm initial, final = 10.8072 0.00079217 Force max component initial, final = 10.5343 0.000594583 Final line search alpha, max atom move = 1 0.000594583 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7404 | 0.7404 | 0.7404 | 0.0 | 60.11 Neigh | 0.3398 | 0.3398 | 0.3398 | 0.0 | 27.59 Comm | 0.053588 | 0.053588 | 0.053588 | 0.0 | 4.35 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.06 Other | | 0.09714 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 338 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532959 -2220.4195 -2220.4195 705.52504 -284.92992 149.92257 2251.5825 -2220.4195 0 533000 -2220.4347 -2220.4347 -13.902754 -8.1737895 -7.1490956 -26.385376 -2220.4347 0 533100 -2220.4356 -2220.4356 13.627346 15.324576 7.7752759 17.782185 -2220.4356 0 533200 -2220.4357 -2220.4357 2.0444765 4.8795873 -0.62382671 1.877669 -2220.4357 0 533300 -2220.4357 -2220.4357 -2.0480991 -5.6454292 0.54719898 -1.0460672 -2220.4357 0 533400 -2220.4357 -2220.4357 0.63313559 0.5186349 0.80491121 0.57586068 -2220.4357 0 533500 -2220.4357 -2220.4357 0.25476069 1.0548047 -0.70219004 0.41166743 -2220.4357 0 533600 -2220.4357 -2220.4357 0.0039255949 -0.0011867594 -0.00050841437 0.013471959 -2220.4357 0 533700 -2220.4357 -2220.4357 -0.0019184338 -0.0010773193 -0.0030748231 -0.001603159 -2220.4357 0 533800 -2220.4357 -2220.4357 0.00015114287 8.1199874e-05 1.7113933e-05 0.00035511479 -2220.4357 0 533884 -2220.4357 -2220.4357 3.1264854e-08 -1.7647271e-07 6.7418602e-08 2.0284867e-07 -2220.4357 0 Loop time of 1.66139 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.41948689 -2220.43566802 -2220.43566802 Force two-norm initial, final = 7.65519 1.87745e-09 Force max component initial, final = 7.44597 6.70816e-10 Final line search alpha, max atom move = 1 6.70816e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1325 | 1.1325 | 1.1325 | 0.0 | 68.17 Neigh | 0.31096 | 0.31096 | 0.31096 | 0.0 | 18.72 Comm | 0.067878 | 0.067878 | 0.067878 | 0.0 | 4.09 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.06 Other | | 0.1488 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 298 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533884 -2220.1723 -2220.1723 456.73877 -112.39418 103.36597 1379.2445 -2220.1723 0 533900 -2220.1773 -2220.1773 -196.09892 -40.732642 -371.2811 -176.28303 -2220.1773 0 534000 -2220.1783 -2220.1783 -25.387722 -63.722025 -13.04226 0.60111899 -2220.1783 0 534100 -2220.1783 -2220.1783 -5.3446824 -6.76108 -0.41185402 -8.8611133 -2220.1783 0 534200 -2220.1783 -2220.1783 -0.17736337 -0.37960544 -0.1251953 -0.027289365 -2220.1783 0 534283 -2220.1783 -2220.1783 0.006626286 -0.00048081506 0.061904815 -0.041545142 -2220.1783 0 Loop time of 0.805216 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.17232456 -2220.17831136 -2220.17831136 Force two-norm initial, final = 4.66783 0.000437589 Force max component initial, final = 4.56194 0.000204775 Final line search alpha, max atom move = 1 0.000204775 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48926 | 0.48926 | 0.48926 | 0.0 | 60.76 Neigh | 0.21543 | 0.21543 | 0.21543 | 0.0 | 26.75 Comm | 0.035007 | 0.035007 | 0.035007 | 0.0 | 4.35 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.05 Other | | 0.06498 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 221 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534283 -2220.0898 -2220.0898 150.79303 -36.670055 31.79454 457.25461 -2220.0898 0 534300 -2220.0904 -2220.0904 0.26784719 -7.4542781 -7.3257579 15.583578 -2220.0904 0 534400 -2220.0905 -2220.0905 5.4273071 2.3667528 0.0032133159 13.911955 -2220.0905 0 534500 -2220.0905 -2220.0905 0.54627092 1.2785722 0.68486079 -0.3246202 -2220.0905 0 534600 -2220.0905 -2220.0905 0.1081691 0.1902393 0.12440097 0.0098670247 -2220.0905 0 534700 -2220.0905 -2220.0905 -0.00095805889 -0.013224462 -0.007749392 0.018099677 -2220.0905 0 534800 -2220.0905 -2220.0905 -1.245221e-06 2.7032023e-06 -1.3966476e-06 -5.0422177e-06 -2220.0905 0 534900 -2220.0905 -2220.0905 4.7757685e-09 9.5274868e-07 -4.7431126e-07 -4.6411011e-07 -2220.0905 0 534918 -2220.0905 -2220.0905 2.2454343e-08 -1.6081973e-07 -2.9243318e-09 2.3110709e-07 -2220.0905 0 Loop time of 1.14046 on 1 procs for 635 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 = -2220.08981701 -2220.09050589 -2220.09050589 Force two-norm initial, final = 1.54792 1.0276e-09 Force max component initial, final = 1.51257 7.64489e-10 Final line search alpha, max atom move = 1 7.64489e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85599 | 0.85599 | 0.85599 | 0.0 | 75.06 Neigh | 0.13271 | 0.13271 | 0.13271 | 0.0 | 11.64 Comm | 0.042474 | 0.042474 | 0.042474 | 0.0 | 3.72 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.07 Other | | 0.1083 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534918 -2220.172 -2220.172 -131.5173 49.22112 -21.386407 -422.38661 -2220.172 0 535000 -2220.1725 -2220.1725 -44.108554 -60.920196 -27.385583 -44.019883 -2220.1725 0 535100 -2220.1725 -2220.1725 -4.1804058 -5.6963614 -2.8566865 -3.9881694 -2220.1725 0 535200 -2220.1725 -2220.1725 -0.063530744 0.12968154 -0.75518353 0.43490976 -2220.1725 0 535300 -2220.1725 -2220.1725 -0.041007231 0.28674033 -0.39233576 -0.017426266 -2220.1725 0 535400 -2220.1725 -2220.1725 0.011009252 -0.020123425 0.038856963 0.014294217 -2220.1725 0 535500 -2220.1725 -2220.1725 0.017320985 0.025842109 0.010025279 0.016095567 -2220.1725 0 535600 -2220.1725 -2220.1725 0.0059717897 0.012541978 0.0035711008 0.0018022908 -2220.1725 0 535700 -2220.1725 -2220.1725 -0.000271733 -0.0030699687 0.0028171928 -0.00056242312 -2220.1725 0 535785 -2220.1725 -2220.1725 0.0035868022 -0.0029720351 0.0093738434 0.0043585984 -2220.1725 0 Loop time of 1.46988 on 1 procs for 867 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 = -2220.17195297 -2220.17252346 -2220.17252346 Force two-norm initial, final = 1.43174 3.58254e-05 Force max component initial, final = 1.39728 3.10083e-05 Final line search alpha, max atom move = 1 3.10083e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0851 | 1.0851 | 1.0851 | 0.0 | 73.82 Neigh | 0.18501 | 0.18501 | 0.18501 | 0.0 | 12.59 Comm | 0.054424 | 0.054424 | 0.054424 | 0.0 | 3.70 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.06 Other | | 0.1442 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 166 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535785 -2220.4188 -2220.4188 -401.06451 137.32836 -83.853842 -1256.668 -2220.4188 0 535800 -2220.4232 -2220.4232 4.3965796 -131.87873 176.25273 -31.184261 -2220.4232 0 535900 -2220.4242 -2220.4242 -7.2169802 -8.3991034 -11.614034 -1.6378029 -2220.4242 0 536000 -2220.4242 -2220.4242 -0.83007315 1.4774492 -0.90459426 -3.0630744 -2220.4242 0 536100 -2220.4242 -2220.4242 -3.956304 -2.6443948 -0.21316586 -9.0113514 -2220.4242 0 536200 -2220.4242 -2220.4242 0.13996658 0.1279671 0.087467759 0.20446487 -2220.4242 0 536300 -2220.4242 -2220.4242 -0.3619631 -0.22374038 -0.47643581 -0.38571311 -2220.4242 0 536400 -2220.4242 -2220.4242 -0.028206942 -0.011266688 -0.14091884 0.067564696 -2220.4242 0 536500 -2220.4242 -2220.4242 0.012503613 0.02644131 -0.0026478111 0.01371734 -2220.4242 0 536600 -2220.4242 -2220.4242 -0.026457666 0.026858975 0.0083288878 -0.11456086 -2220.4242 0 536700 -2220.4242 -2220.4242 0.010372877 0.017717606 -0.02477322 0.038174245 -2220.4242 0 536784 -2220.4242 -2220.4242 -0.035037969 -0.049863836 -0.043021162 -0.01222891 -2220.4242 0 Loop time of 1.81885 on 1 procs for 999 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 = -2220.41883374 -2220.42420504 -2220.42420504 Force two-norm initial, final = 4.26397 0.000271102 Force max component initial, final = 4.157 0.000164928 Final line search alpha, max atom move = 1 0.000164928 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2633 | 1.2633 | 1.2633 | 0.0 | 69.45 Neigh | 0.32547 | 0.32547 | 0.32547 | 0.0 | 17.89 Comm | 0.070203 | 0.070203 | 0.070203 | 0.0 | 3.86 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.06 Other | | 0.1586 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 290 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536784 -2220.8319 -2220.8319 -658.6142 238.18879 -138.99296 -2075.0384 -2220.8319 0 536800 -2220.8445 -2220.8445 -373.89058 -348.15822 -707.03766 -66.475844 -2220.8445 0 536900 -2220.8467 -2220.8467 -4.2879001 -39.326972 73.934738 -47.471466 -2220.8467 0 537000 -2220.8468 -2220.8468 0.87632071 -6.9939262 8.2102153 1.412673 -2220.8468 0 537100 -2220.8468 -2220.8468 0.10097593 -9.7126661 4.2650288 5.7505651 -2220.8468 0 537200 -2220.8468 -2220.8468 -2.375562 -0.63687737 -4.8238756 -1.665933 -2220.8468 0 537300 -2220.8468 -2220.8468 -0.4265482 -0.57421995 -0.17933316 -0.52609149 -2220.8468 0 537394 -2220.8468 -2220.8468 0.030671583 0.075777016 -0.050972873 0.067210604 -2220.8468 0 Loop time of 1.22944 on 1 procs for 610 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 = -2220.83187239 -2220.84682655 -2220.84682655 Force two-norm initial, final = 7.0451 0.000524106 Force max component initial, final = 6.86341 0.000250593 Final line search alpha, max atom move = 1 0.000250593 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73156 | 0.73156 | 0.73156 | 0.0 | 59.50 Neigh | 0.33977 | 0.33977 | 0.33977 | 0.0 | 27.64 Comm | 0.053256 | 0.053256 | 0.053256 | 0.0 | 4.33 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.05 Other | | 0.104 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 346 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537394 -2221.4139 -2221.4139 -936.86375 288.5051 -208.0126 -2891.0838 -2221.4139 0 537400 -2221.4334 -2221.4334 131.31818 165.36372 154.21503 74.375786 -2221.4334 0 537500 -2221.4429 -2221.4429 -16.65049 -17.863001 -23.434299 -8.6541696 -2221.4429 0 537600 -2221.4432 -2221.4432 -4.9482248 -28.764767 2.1094507 11.810642 -2221.4432 0 537700 -2221.4433 -2221.4433 10.683404 1.1854311 18.59002 12.274759 -2221.4433 0 537800 -2221.4433 -2221.4433 -3.0682523 -2.8798134 -3.3027426 -3.022201 -2221.4433 0 537900 -2221.4433 -2221.4433 0.66867822 0.37300826 0.85955114 0.77347526 -2221.4433 0 538000 -2221.4433 -2221.4433 -0.038124971 0.29257091 0.19182683 -0.59877264 -2221.4433 0 538100 -2221.4433 -2221.4433 -0.0018422968 -0.02493471 -0.11090896 0.13031678 -2221.4433 0 538147 -2221.4433 -2221.4433 0.059928381 0.058069406 0.069588783 0.052126954 -2221.4433 0 Loop time of 1.62654 on 1 procs for 753 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 = -2221.41394384 -2221.44327174 -2221.44327174 Force two-norm initial, final = 9.80132 0.000503999 Force max component initial, final = 9.56092 0.000230082 Final line search alpha, max atom move = 1 0.000230082 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94158 | 0.94158 | 0.94158 | 0.0 | 57.89 Neigh | 0.49429 | 0.49429 | 0.49429 | 0.0 | 30.39 Comm | 0.068839 | 0.068839 | 0.068839 | 0.0 | 4.23 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.05 Other | | 0.1208 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 468 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538147 -2222.1682 -2222.1682 -1168.6371 361.65549 -247.26663 -3620.3 -2222.1682 0 538200 -2222.2138 -2222.2138 -211.37226 -205.41185 -534.81448 106.10954 -2222.2138 0 538300 -2222.2155 -2222.2155 -21.151482 -36.381904 -36.52217 9.4496289 -2222.2155 0 538400 -2222.2158 -2222.2158 4.6516994 3.8196874 2.5662427 7.5691682 -2222.2158 0 538500 -2222.2159 -2222.2159 7.4635266 10.148136 13.135711 -0.89326707 -2222.2159 0 538600 -2222.2159 -2222.2159 1.0804212 0.39472113 2.0887083 0.75783431 -2222.2159 0 538700 -2222.2159 -2222.2159 0.31149055 0.4553038 0.44320194 0.035965895 -2222.2159 0 538753 -2222.2159 -2222.2159 -0.018727844 0.17463408 0.02430873 -0.25512634 -2222.2159 0 Loop time of 1.29704 on 1 procs for 606 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 = -2222.16822067 -2222.21585487 -2222.21585487 Force two-norm initial, final = 12.2734 0.00114434 Force max component initial, final = 11.9695 0.000843514 Final line search alpha, max atom move = 1 0.000843514 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73831 | 0.73831 | 0.73831 | 0.0 | 56.92 Neigh | 0.39233 | 0.39233 | 0.39233 | 0.0 | 30.25 Comm | 0.056826 | 0.056826 | 0.056826 | 0.0 | 4.38 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.06 Other | | 0.1087 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 388 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538753 -2223.0931 -2223.0931 -1412.9059 389.66192 -305.84363 -4322.536 -2223.0931 0 538800 -2223.1568 -2223.1568 -61.182851 -83.077727 298.74603 -399.21686 -2223.1568 0 538900 -2223.1619 -2223.1619 -24.081652 -52.006802 -1.045032 -19.193123 -2223.1619 0 539000 -2223.1621 -2223.1621 12.254757 2.658995 23.92341 10.181867 -2223.1621 0 539100 -2223.1622 -2223.1622 -1.473144 -2.6455066 -2.2438031 0.46987751 -2223.1622 0 539200 -2223.1622 -2223.1622 -8.4266647 -11.470903 -1.9367891 -11.872302 -2223.1622 0 539300 -2223.1622 -2223.1622 0.042754609 0.30995026 -0.0048422312 -0.1768442 -2223.1622 0 539400 -2223.1622 -2223.1622 -0.1100612 0.050938863 -0.25987442 -0.12124805 -2223.1622 0 539500 -2223.1622 -2223.1622 -0.077298031 -0.2102659 0.04206929 -0.063697485 -2223.1622 0 539600 -2223.1622 -2223.1622 0.014893309 0.035870988 0.083017456 -0.074208517 -2223.1622 0 539700 -2223.1622 -2223.1622 0.0022160126 -0.0010626647 0.0055355931 0.0021751095 -2223.1622 0 539712 -2223.1622 -2223.1622 0.0027305194 -0.0080372421 0.0017725873 0.014456213 -2223.1622 0 Loop time of 1.80584 on 1 procs for 959 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 = -2223.09313586 -2223.16215972 -2223.16215972 Force two-norm initial, final = 14.6423 5.79512e-05 Force max component initial, final = 14.2869 4.77815e-05 Final line search alpha, max atom move = 1 4.77815e-05 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1659 | 1.1659 | 1.1659 | 0.0 | 64.56 Neigh | 0.40681 | 0.40681 | 0.40681 | 0.0 | 22.53 Comm | 0.074519 | 0.074519 | 0.074519 | 0.0 | 4.13 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.06 Other | | 0.1574 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 392 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539712 -2224.1771 -2224.1771 -1606.2636 430.83995 -342.79926 -4906.8314 -2224.1771 0 539800 -2224.2665 -2224.2665 104.86849 260.82857 163.55124 -109.77433 -2224.2665 0 539900 -2224.2681 -2224.2681 -3.3778931 1.0649407 -9.2554931 -1.943127 -2224.2681 0 540000 -2224.2682 -2224.2682 -2.5577516 -4.255317 -5.6825232 2.2645855 -2224.2682 0 540100 -2224.2683 -2224.2683 2.5747046 3.6380362 0.48145569 3.6046218 -2224.2683 0 540200 -2224.2683 -2224.2683 -1.5165212 -2.6085018 -0.64755784 -1.293504 -2224.2683 0 540300 -2224.2683 -2224.2683 0.28822654 -0.090329961 0.54198939 0.41302019 -2224.2683 0 540400 -2224.2683 -2224.2683 -0.0051719651 -0.033430175 -0.0073695463 0.025283826 -2224.2683 0 540500 -2224.2683 -2224.2683 -0.014700982 0.03992134 -0.0058767921 -0.078147496 -2224.2683 0 540600 -2224.2683 -2224.2683 -0.012797579 0.0016842658 -0.029275245 -0.010801757 -2224.2683 0 540676 -2224.2683 -2224.2683 0.0065570289 0.041023297 -0.039835506 0.018483296 -2224.2683 0 Loop time of 2.24772 on 1 procs for 964 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 = -2224.17713399 -2224.26826274 -2224.26826274 Force two-norm initial, final = 16.6178 0.000236965 Force max component initial, final = 16.2122 0.000135475 Final line search alpha, max atom move = 1 0.000135475 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.589 | 1.589 | 1.589 | 0.0 | 70.69 Neigh | 0.38781 | 0.38781 | 0.38781 | 0.0 | 17.25 Comm | 0.08718 | 0.08718 | 0.08718 | 0.0 | 3.88 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.05 Other | | 0.1824 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 380 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540676 -2225.3931 -2225.3931 -1770.9103 420.59061 -370.47588 -5362.8458 -2225.3931 0 540700 -2225.4899 -2225.4899 660.63926 -313.38987 1562.0777 733.22991 -2225.4899 0 540800 -2225.5034 -2225.5034 -21.686807 -1.7990798 8.6666919 -71.928033 -2225.5034 0 540900 -2225.5036 -2225.5036 0.67841721 3.8995117 -0.96261386 -0.90164616 -2225.5036 0 541000 -2225.5036 -2225.5036 0.21389995 0.99234987 -0.11132071 -0.23932931 -2225.5036 0 541100 -2225.5036 -2225.5036 3.4414423 4.4784773 1.2293753 4.6164742 -2225.5036 0 541200 -2225.5036 -2225.5036 -0.12620672 0.36488231 -1.0215535 0.27805099 -2225.5036 0 541300 -2225.5036 -2225.5036 0.088231069 0.17892255 -0.035287116 0.12105778 -2225.5036 0 541400 -2225.5036 -2225.5036 -0.044586262 -0.067733598 0.036764098 -0.10278929 -2225.5036 0 541500 -2225.5036 -2225.5036 -0.00082182753 -0.00055966973 -0.0011734234 -0.0007323895 -2225.5036 0 541600 -2225.5036 -2225.5036 0.00011386246 0.00022122723 0.00011854806 1.8120881e-06 -2225.5036 0 541700 -2225.5036 -2225.5036 -5.2441408e-05 -0.00013082566 3.8079512e-05 -6.4578081e-05 -2225.5036 0 Loop time of 2.03029 on 1 procs for 1024 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 = -2225.393124 -2225.50361174 -2225.50361174 Force two-norm initial, final = 18.1438 5.01489e-07 Force max component initial, final = 17.7116 4.31834e-07 Final line search alpha, max atom move = 1 4.31834e-07 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3419 | 1.3419 | 1.3419 | 0.0 | 66.09 Neigh | 0.40765 | 0.40765 | 0.40765 | 0.0 | 20.08 Comm | 0.12275 | 0.12275 | 0.12275 | 0.0 | 6.05 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.05 Other | | 0.1566 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 372 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541700 -2226.6852 -2226.6852 -1809.791 392.86281 -358.25311 -5463.9827 -2226.6852 0 541800 -2226.8008 -2226.8008 -154.95784 73.911881 -226.15298 -312.63242 -2226.8008 0 541900 -2226.8031 -2226.8031 1.5380995 1.6364302 1.6405939 1.3372743 -2226.8031 0 542000 -2226.8032 -2226.8032 2.1486007 -0.35826857 2.5522468 4.2518238 -2226.8032 0 542100 -2226.8032 -2226.8032 0.86964122 3.3728356 -1.7617272 0.99781522 -2226.8032 0 542200 -2226.8032 -2226.8032 1.064354 -0.36909998 2.4342834 1.1278785 -2226.8032 0 542300 -2226.8032 -2226.8032 -0.13571665 -0.18632961 0.0034616272 -0.22428197 -2226.8032 0 542400 -2226.8032 -2226.8032 0.074209641 0.04141879 0.031203418 0.15000671 -2226.8032 0 Loop time of 2.05176 on 1 procs for 700 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 = -2226.68517744 -2226.80320315 -2226.80320315 Force two-norm initial, final = 18.4789 0.000527405 Force max component initial, final = 18.0375 0.000495227 Final line search alpha, max atom move = 1 0.000495227 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1545 | 1.1545 | 1.1545 | 0.0 | 56.27 Neigh | 0.6483 | 0.6483 | 0.6483 | 0.0 | 31.60 Comm | 0.071649 | 0.071649 | 0.071649 | 0.0 | 3.49 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.04 Other | | 0.1764 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 424 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542400 -2227.9469 -2227.9469 -1735.0554 321.65095 -363.45393 -5163.3632 -2227.9469 0 542500 -2228.0524 -2228.0524 -165.20326 20.05032 -241.10875 -274.55136 -2228.0524 0 542600 -2228.0538 -2228.0538 2.1433316 3.9574748 14.795794 -12.323274 -2228.0538 0 542700 -2228.0538 -2228.0538 1.5561001 2.0381279 1.0477576 1.5824148 -2228.0538 0 542800 -2228.0538 -2228.0538 -2.7680557 -2.8602807 -1.278163 -4.1657234 -2228.0538 0 542900 -2228.0538 -2228.0538 0.16330884 0.22564037 0.10588525 0.15840089 -2228.0538 0 542944 -2228.0538 -2228.0538 -0.13235108 -0.27877433 -0.19095752 0.072678604 -2228.0538 0 Loop time of 1.23699 on 1 procs for 544 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 = -2227.9469497 -2228.05384541 -2228.05384541 Force two-norm initial, final = 17.4588 0.00136378 Force max component initial, final = 17.0376 0.000919369 Final line search alpha, max atom move = 1 0.000919369 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67141 | 0.67141 | 0.67141 | 0.0 | 54.28 Neigh | 0.42115 | 0.42115 | 0.42115 | 0.0 | 34.05 Comm | 0.054581 | 0.054581 | 0.054581 | 0.0 | 4.41 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.05 Other | | 0.0891 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 398 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542944 -2229.0134 -2229.0134 -1477.4819 165.90724 -279.94102 -4318.412 -2229.0134 0 543000 -2229.0819 -2229.0819 -225.17195 -103.22777 3.9924353 -576.28052 -2229.0819 0 543100 -2229.0863 -2229.0863 6.4723516 3.7123954 10.506993 5.197666 -2229.0863 0 543200 -2229.0864 -2229.0864 2.1811074 9.5950562 1.9477624 -4.9994963 -2229.0864 0 543300 -2229.0864 -2229.0864 1.5975005 7.5236762 -0.0038021375 -2.7273724 -2229.0864 0 543400 -2229.0864 -2229.0864 -0.67528114 -1.1378187 -0.58773518 -0.30028958 -2229.0864 0 543500 -2229.0864 -2229.0864 -0.005168716 -0.102677 -0.081570295 0.16874115 -2229.0864 0 543600 -2229.0864 -2229.0864 -0.3032958 -0.4334785 -0.21239661 -0.26401228 -2229.0864 0 543700 -2229.0864 -2229.0864 -0.00027315059 0.029695296 -0.029090973 -0.0014237743 -2229.0864 0 543800 -2229.0864 -2229.0864 3.086849e-06 -9.3995618e-05 -0.00024321106 0.00034646722 -2229.0864 0 543900 -2229.0864 -2229.0864 5.3325829e-07 7.9036001e-06 -1.5932904e-06 -4.7105349e-06 -2229.0864 0 544000 -2229.0864 -2229.0864 -2.3707529e-09 -9.0120327e-10 -5.9289545e-09 -2.8210085e-10 -2229.0864 0 544072 -2229.0864 -2229.0864 3.3616763e-08 4.9614337e-08 1.422562e-08 3.7010331e-08 -2229.0864 0 Loop time of 2.13209 on 1 procs for 1128 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 = -2229.01339994 -2229.08636641 -2229.08636641 Force two-norm initial, final = 14.5719 2.6868e-10 Force max component initial, final = 14.2437 1.63571e-10 Final line search alpha, max atom move = 1 1.63571e-10 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3918 | 1.3918 | 1.3918 | 0.0 | 65.28 Neigh | 0.45952 | 0.45952 | 0.45952 | 0.0 | 21.55 Comm | 0.096399 | 0.096399 | 0.096399 | 0.0 | 4.52 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.06 Other | | 0.1829 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 388 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544072 -2229.678 -2229.678 -888.77685 32.857589 -112.55035 -2586.6378 -2229.678 0 544100 -2229.7015 -2229.7015 151.42012 6.4152399 147.74412 300.101 -2229.7015 0 544200 -2229.704 -2229.704 -4.3499349 3.8722032 -8.3175582 -8.6044496 -2229.704 0 544300 -2229.7041 -2229.7041 14.55999 31.726366 44.737829 -32.784225 -2229.7041 0 544400 -2229.7041 -2229.7041 -3.2973407 -2.2276587 -3.6218702 -4.0424932 -2229.7041 0 544500 -2229.7041 -2229.7041 -0.18132698 -0.24689132 -0.079813667 -0.21727594 -2229.7041 0 544600 -2229.7041 -2229.7041 -6.9922292 -5.6219593 -8.7707729 -6.5839554 -2229.7041 0 544700 -2229.7041 -2229.7041 -0.012203642 -0.014430016 0.0039302988 -0.026111208 -2229.7041 0 544800 -2229.7041 -2229.7041 2.2235852e-06 6.8105582e-06 -9.5507925e-05 9.5368122e-05 -2229.7041 0 544872 -2229.7041 -2229.7041 -5.5003112e-07 -1.0634519e-06 -1.3969556e-07 -4.469459e-07 -2229.7041 0 Loop time of 1.50751 on 1 procs for 800 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 = -2229.67796984 -2229.70413177 -2229.70413177 Force two-norm initial, final = 8.71806 4.10102e-09 Force max component initial, final = 8.52883 3.50556e-09 Final line search alpha, max atom move = 1 3.50556e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98446 | 0.98446 | 0.98446 | 0.0 | 65.30 Neigh | 0.33086 | 0.33086 | 0.33086 | 0.0 | 21.95 Comm | 0.06396 | 0.06396 | 0.06396 | 0.0 | 4.24 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.06 Other | | 0.1271 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 330 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544872 -2229.7645 -2229.7645 -84.729093 -120.68348 118.07305 -251.57686 -2229.7645 0 544900 -2229.7647 -2229.7647 -21.015292 -50.246732 -22.869058 10.069915 -2229.7647 0 545000 -2229.7647 -2229.7647 0.39622263 0.22194924 0.074647283 0.89207137 -2229.7647 0 545100 -2229.7647 -2229.7647 0.17450586 0.086687154 0.11506737 0.32176306 -2229.7647 0 545200 -2229.7647 -2229.7647 -0.027908855 -0.0088301174 -0.1678787 0.092982255 -2229.7647 0 545291 -2229.7647 -2229.7647 0.019233674 -0.027304732 -0.012246075 0.097251829 -2229.7647 0 Loop time of 0.762705 on 1 procs for 419 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 = -2229.76448342 -2229.76473485 -2229.76473485 Force two-norm initial, final = 1.01455 0.000364155 Force max component initial, final = 0.829358 0.000320606 Final line search alpha, max atom move = 1 0.000320606 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49213 | 0.49213 | 0.49213 | 0.0 | 64.52 Neigh | 0.17603 | 0.17603 | 0.17603 | 0.0 | 23.08 Comm | 0.031713 | 0.031713 | 0.031713 | 0.0 | 4.16 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.06 Other | | 0.0623 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 188 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545291 -2229.2457 -2229.2457 747.62103 -333.96242 345.66317 2231.1623 -2229.2457 0 545300 -2229.258 -2229.258 191.10482 445.93607 108.21884 19.159532 -2229.258 0 545400 -2229.2636 -2229.2636 -31.844407 -41.906445 -46.914429 -6.7123462 -2229.2636 0 545500 -2229.2638 -2229.2638 -0.13588695 1.6254836 -1.0083127 -1.0248318 -2229.2638 0 545600 -2229.2638 -2229.2638 -0.96004924 -2.4951132 -0.72566995 0.34063537 -2229.2638 0 545700 -2229.2638 -2229.2638 -2.0202944 -1.1378209 -3.3114092 -1.611653 -2229.2638 0 545800 -2229.2638 -2229.2638 -0.058744554 0.32717248 0.0051235032 -0.50852965 -2229.2638 0 545900 -2229.2638 -2229.2638 -0.17000258 -0.076681419 -0.20783548 -0.22549083 -2229.2638 0 545994 -2229.2638 -2229.2638 -0.062845116 -0.093840752 -0.092134499 -0.002560096 -2229.2638 0 Loop time of 1.56669 on 1 procs for 703 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 = -2229.24567861 -2229.26383902 -2229.26383902 Force two-norm initial, final = 7.68031 0.000436489 Force max component initial, final = 7.35521 0.00030943 Final line search alpha, max atom move = 1 0.00030943 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98779 | 0.98779 | 0.98779 | 0.0 | 63.05 Neigh | 0.35706 | 0.35706 | 0.35706 | 0.0 | 22.79 Comm | 0.083226 | 0.083226 | 0.083226 | 0.0 | 5.31 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.05 Other | | 0.1376 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 304 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545994 -2228.2762 -2228.2762 1439.5508 -501.52147 528.10359 4292.0702 -2228.2762 0 546000 -2228.3186 -2228.3186 -967.12788 -1857.8822 -1075.9576 32.456174 -2228.3186 0 546100 -2228.3386 -2228.3386 -5.3360082 52.109003 -81.074917 12.95789 -2228.3386 0 546200 -2228.3396 -2228.3396 0.46813239 0.5241687 1.2274113 -0.34718286 -2228.3396 0 546300 -2228.3396 -2228.3396 0.32962392 0.39184569 0.67518047 -0.078154413 -2228.3396 0 546400 -2228.3396 -2228.3396 -1.6345058 -1.464952 -1.4032186 -2.0353468 -2228.3396 0 546494 -2228.3396 -2228.3396 -0.004691659 -0.028244525 -0.011549692 0.02571924 -2228.3396 0 Loop time of 1.03307 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.2762157 -2228.33960351 -2228.33960351 Force two-norm initial, final = 14.6535 0.000290269 Force max component initial, final = 14.1513 9.31649e-05 Final line search alpha, max atom move = 1 9.31649e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61447 | 0.61447 | 0.61447 | 0.0 | 59.48 Neigh | 0.29238 | 0.29238 | 0.29238 | 0.0 | 28.30 Comm | 0.044902 | 0.044902 | 0.044902 | 0.0 | 4.35 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.06 Other | | 0.0806 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 288 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546494 -2227.0841 -2227.0841 1903.9226 -529.52541 635.66409 5605.6292 -2227.0841 0 546500 -2227.1525 -2227.1525 -1132.3991 -2133.0949 -1494.0713 229.96883 -2227.1525 0 546600 -2227.1845 -2227.1845 -39.74437 33.305403 -28.931713 -123.6068 -2227.1845 0 546700 -2227.1859 -2227.1859 12.55227 11.733568 13.108796 12.814445 -2227.1859 0 546800 -2227.186 -2227.186 -3.382444 1.8968034 -9.0489611 -2.9951743 -2227.186 0 546900 -2227.186 -2227.186 -3.0073932 -1.7915452 -3.7817599 -3.4488746 -2227.186 0 547000 -2227.186 -2227.186 0.41392611 2.1704529 0.58512419 -1.5137988 -2227.186 0 547100 -2227.186 -2227.186 0.2058226 0.56028552 -0.57999336 0.63717563 -2227.186 0 547200 -2227.186 -2227.186 0.12462589 0.11639888 0.14229695 0.11518185 -2227.186 0 547300 -2227.186 -2227.186 -0.18356118 -0.3026087 -0.14849942 -0.099575418 -2227.186 0 547400 -2227.186 -2227.186 -0.03398664 -0.27138862 0.11920446 0.050224243 -2227.186 0 547453 -2227.186 -2227.186 -0.016918782 -0.039800856 -0.018148149 0.0071926583 -2227.186 0 Loop time of 1.91885 on 1 procs for 959 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 = -2227.08405704 -2227.18596012 -2227.18596012 Force two-norm initial, final = 19.0662 0.000154377 Force max component initial, final = 18.4875 0.000131333 Final line search alpha, max atom move = 1 0.000131333 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2481 | 1.2481 | 1.2481 | 0.0 | 65.04 Neigh | 0.40646 | 0.40646 | 0.40646 | 0.0 | 21.18 Comm | 0.075834 | 0.075834 | 0.075834 | 0.0 | 3.95 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.06 Other | | 0.1871 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48334 ave 48334 max 48334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48334 Ave neighs/atom = 416.672 Neighbor list builds = 374 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547453 -2225.8571 -2225.8571 2002.3632 -633.71825 630.20834 6010.5995 -2225.8571 0 547500 -2225.9677 -2225.9677 21.650643 -19.252751 76.059929 8.1447517 -2225.9677 0 547600 -2225.9718 -2225.9718 -137.71313 -289.77403 -74.225338 -49.140027 -2225.9718 0 547700 -2225.9719 -2225.9719 -16.127337 -36.096763 5.1441659 -17.429415 -2225.9719 0 547800 -2225.9719 -2225.9719 -12.270411 -8.8004562 -8.4317714 -19.579006 -2225.9719 0 547900 -2225.9719 -2225.9719 2.7591012 3.2129556 1.0364067 4.0279412 -2225.9719 0 548000 -2225.9719 -2225.9719 0.21503762 -0.23245789 0.28683896 0.5907318 -2225.9719 0 548045 -2225.9719 -2225.9719 -0.14363303 -0.13908146 -0.13561034 -0.1562073 -2225.9719 0 Loop time of 1.39588 on 1 procs for 592 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 = -2225.85712261 -2225.97194128 -2225.97194128 Force two-norm initial, final = 20.4491 0.00132545 Force max component initial, final = 19.8306 0.000515339 Final line search alpha, max atom move = 1 0.000515339 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82617 | 0.82617 | 0.82617 | 0.0 | 59.19 Neigh | 0.36965 | 0.36965 | 0.36965 | 0.0 | 26.48 Comm | 0.06941 | 0.06941 | 0.06941 | 0.0 | 4.97 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.04 Other | | 0.1299 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 376 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548045 -2224.707 -2224.707 1949.8619 -605.94765 585.76699 5869.7663 -2224.707 0 548100 -2224.8101 -2224.8101 -104.84224 11.624005 -119.56633 -206.58438 -2224.8101 0 548200 -2224.8142 -2224.8142 1.6899496 -2.7616101 1.5554419 6.2760171 -2224.8142 0 548300 -2224.8143 -2224.8143 -2.3496065 -3.2569321 -2.9521251 -0.83976223 -2224.8143 0 548400 -2224.8143 -2224.8143 -1.743551 -2.7453335 -2.4956447 0.010325181 -2224.8143 0 548500 -2224.8143 -2224.8143 0.35944294 1.5824464 -1.3593797 0.8552621 -2224.8143 0 548600 -2224.8143 -2224.8143 0.35574992 0.37930394 0.25619098 0.43175485 -2224.8143 0 548700 -2224.8143 -2224.8143 0.25588012 -0.21407198 0.32262331 0.65908904 -2224.8143 0 548800 -2224.8143 -2224.8143 0.00030233374 0.0012789851 -0.00033865784 -3.3326061e-05 -2224.8143 0 548821 -2224.8143 -2224.8143 0.016070559 -0.035353173 0.092590909 -0.0090260603 -2224.8143 0 Loop time of 1.56324 on 1 procs for 776 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 = -2224.70695135 -2224.81433197 -2224.81433197 Force two-norm initial, final = 19.9509 0.000360771 Force max component initial, final = 19.3739 0.000305715 Final line search alpha, max atom move = 1 0.000305715 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96362 | 0.96362 | 0.96362 | 0.0 | 61.64 Neigh | 0.39055 | 0.39055 | 0.39055 | 0.0 | 24.98 Comm | 0.085651 | 0.085651 | 0.085651 | 0.0 | 5.48 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.05 Other | | 0.1224 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 386 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548821 -2223.6942 -2223.6942 1738.5732 -575.75925 513.06856 5278.4101 -2223.6942 0 548900 -2223.7796 -2223.7796 129.65204 189.12693 154.0712 45.757978 -2223.7796 0 549000 -2223.781 -2223.781 16.862024 70.912382 -13.361375 -6.9649336 -2223.781 0 549100 -2223.7811 -2223.7811 2.7879232 1.2205324 8.6253611 -1.4821239 -2223.7811 0 549200 -2223.7811 -2223.7811 6.2875893 23.1493 1.432291 -5.718823 -2223.7811 0 549300 -2223.7811 -2223.7811 -0.13126998 -0.089703556 -0.11216675 -0.19193964 -2223.7811 0 549400 -2223.7811 -2223.7811 -0.23507999 -0.21203812 -0.11175273 -0.38144911 -2223.7811 0 549437 -2223.7811 -2223.7811 0.053275465 0.025171679 0.069962734 0.064691983 -2223.7811 0 Loop time of 1.59605 on 1 procs for 616 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 = -2223.69415444 -2223.78108347 -2223.78108347 Force two-norm initial, final = 17.9503 0.000458953 Force max component initial, final = 17.4292 0.000231091 Final line search alpha, max atom move = 1 0.000231091 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98304 | 0.98304 | 0.98304 | 0.0 | 61.59 Neigh | 0.42698 | 0.42698 | 0.42698 | 0.0 | 26.75 Comm | 0.060352 | 0.060352 | 0.060352 | 0.0 | 3.78 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.05 Other | | 0.1248 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 365 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549437 -2222.8412 -2222.8412 1480.4466 -496.16177 423.58364 4513.9178 -2222.8412 0 549500 -2222.9029 -2222.9029 11.888968 -117.54629 173.20498 -19.991778 -2222.9029 0 549600 -2222.9046 -2222.9046 -30.420016 -22.984552 -9.1128087 -59.162688 -2222.9046 0 549700 -2222.9048 -2222.9048 -4.5263933 -2.54217 -9.5261761 -1.5108338 -2222.9048 0 549800 -2222.9048 -2222.9048 -4.6500476 -7.1887609 -9.351616 2.5902339 -2222.9048 0 549900 -2222.9049 -2222.9049 0.15678447 -0.70970446 -0.18561408 1.365672 -2222.9049 0 550000 -2222.9049 -2222.9049 -0.0044440996 0.0043269939 -0.011869669 -0.0057896239 -2222.9049 0 550100 -2222.9049 -2222.9049 -0.00062864322 -0.00081105443 0.0045297635 -0.0056046387 -2222.9049 0 550131 -2222.9049 -2222.9049 0.00046698576 0.0030028016 -0.0010788106 -0.00052303373 -2222.9049 0 Loop time of 1.53531 on 1 procs for 694 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 = -2222.84120861 -2222.90485599 -2222.90485599 Force two-norm initial, final = 15.3466 1.5734e-05 Force max component initial, final = 14.9105 9.92272e-06 Final line search alpha, max atom move = 1 9.92272e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90137 | 0.90137 | 0.90137 | 0.0 | 58.71 Neigh | 0.44524 | 0.44524 | 0.44524 | 0.0 | 29.00 Comm | 0.070396 | 0.070396 | 0.070396 | 0.0 | 4.59 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.05 Other | | 0.1173 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 406 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550131 -2222.1589 -2222.1589 1188.0382 -408.51402 337.39413 3635.2345 -2222.1589 0 550200 -2222.1991 -2222.1991 -77.487094 178.75633 -297.58059 -113.63703 -2222.1991 0 550300 -2222.2005 -2222.2005 -7.1303347 8.4570159 3.2679601 -33.11598 -2222.2005 0 550400 -2222.2006 -2222.2006 2.6276575 3.4108718 -3.5779343 8.050035 -2222.2006 0 550500 -2222.2006 -2222.2006 -1.5011544 -1.0695368 -1.3851649 -2.0487615 -2222.2006 0 550600 -2222.2006 -2222.2006 0.016356323 0.086264151 -0.14110785 0.10391267 -2222.2006 0 550700 -2222.2006 -2222.2006 -0.0055504454 -0.021892891 0.016787583 -0.011546028 -2222.2006 0 550800 -2222.2006 -2222.2006 -0.0023252691 -0.015452956 -0.00041994407 0.0088970927 -2222.2006 0 550900 -2222.2006 -2222.2006 0.00026692684 -3.9949499e-05 0.00043151909 0.00040921092 -2222.2006 0 551000 -2222.2006 -2222.2006 3.3012779e-05 -9.3581333e-06 -4.4994957e-06 0.00011289597 -2222.2006 0 551100 -2222.2006 -2222.2006 3.465571e-07 3.6477443e-06 -2.5415279e-06 -6.6545073e-08 -2222.2006 0 551178 -2222.2006 -2222.2006 1.7924163e-07 -2.0129508e-08 -2.5298903e-07 8.1084341e-07 -2222.2006 0 Loop time of 1.8013 on 1 procs for 1047 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 = -2222.15892116 -2222.20058598 -2222.20058598 Force two-norm initial, final = 12.362 6.82192e-09 Force max component initial, final = 12.012 2.67926e-09 Final line search alpha, max atom move = 1 2.67926e-09 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.29 | 1.29 | 1.29 | 0.0 | 71.62 Neigh | 0.27036 | 0.27036 | 0.27036 | 0.0 | 15.01 Comm | 0.071356 | 0.071356 | 0.071356 | 0.0 | 3.96 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.06 Other | | 0.1682 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 268 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551178 -2221.6486 -2221.6486 904.20121 -319.19736 254.45429 2777.3467 -2221.6486 0 551200 -2221.6689 -2221.6689 -657.70525 -872.70688 -438.39641 -662.01246 -2221.6689 0 551300 -2221.6722 -2221.6722 61.749934 34.900436 304.84244 -154.49307 -2221.6722 0 551400 -2221.6725 -2221.6725 -1.4230256 5.1919332 -6.116985 -3.344025 -2221.6725 0 551500 -2221.6725 -2221.6725 0.69530794 0.45923829 -0.239606 1.8662915 -2221.6725 0 551600 -2221.6725 -2221.6725 0.18142954 -0.052549641 -0.022801421 0.61963967 -2221.6725 0 551700 -2221.6725 -2221.6725 0.1048999 -0.22629686 0.26595758 0.27503896 -2221.6725 0 551800 -2221.6725 -2221.6725 -0.0020426724 -0.22354095 0.10449853 0.11291441 -2221.6725 0 551900 -2221.6725 -2221.6725 -0.28305166 -0.61310521 -0.17414026 -0.061909502 -2221.6725 0 551980 -2221.6725 -2221.6725 -0.004409664 0.0099382634 -0.0068602396 -0.016307016 -2221.6725 0 Loop time of 1.77724 on 1 procs for 802 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 = -2221.64856916 -2221.67246828 -2221.67246828 Force two-norm initial, final = 9.44036 0.000210119 Force max component initial, final = 9.17973 5.38979e-05 Final line search alpha, max atom move = 1 5.38979e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2459 | 1.2459 | 1.2459 | 0.0 | 70.10 Neigh | 0.30858 | 0.30858 | 0.30858 | 0.0 | 17.36 Comm | 0.070751 | 0.070751 | 0.070751 | 0.0 | 3.98 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.05 Other | | 0.1509 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 290 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551980 -2221.3107 -2221.3107 582.90881 -239.27908 168.95961 1819.0459 -2221.3107 0 552000 -2221.32 -2221.32 189.85688 52.436095 -79.758304 596.89284 -2221.32 0 552100 -2221.3212 -2221.3212 3.6678186 8.5816749 -19.980048 22.401828 -2221.3212 0 552200 -2221.3213 -2221.3213 -1.1033903 -1.9361553 -0.44072868 -0.93328687 -2221.3213 0 552300 -2221.3213 -2221.3213 0.38601102 0.32031916 1.3119135 -0.47419955 -2221.3213 0 552400 -2221.3213 -2221.3213 -0.32523004 -0.066487016 -0.37025481 -0.53894828 -2221.3213 0 552500 -2221.3213 -2221.3213 -0.016908413 -0.0074518529 -0.0055951756 -0.037678212 -2221.3213 0 552600 -2221.3213 -2221.3213 0.046970081 0.059411947 0.039139708 0.042358586 -2221.3213 0 552700 -2221.3213 -2221.3213 0.039390588 0.022242835 0.037801569 0.058127361 -2221.3213 0 552800 -2221.3213 -2221.3213 -0.0011119067 -0.0011132728 -0.001310276 -0.00091217137 -2221.3213 0 552802 -2221.3213 -2221.3213 3.9297407e-05 -2.607549e-06 -5.9047922e-06 0.00012640456 -2221.3213 0 Loop time of 1.74961 on 1 procs for 822 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 = -2221.31069859 -2221.32126942 -2221.32126942 Force two-norm initial, final = 6.1981 7.80712e-07 Force max component initial, final = 6.01362 4.17882e-07 Final line search alpha, max atom move = 1 4.17882e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2204 | 1.2204 | 1.2204 | 0.0 | 69.75 Neigh | 0.32027 | 0.32027 | 0.32027 | 0.0 | 18.31 Comm | 0.063128 | 0.063128 | 0.063128 | 0.0 | 3.61 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.05 Other | | 0.1447 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 254 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552802 -2221.1425 -2221.1425 301.06633 -84.786435 81.540136 906.44528 -2221.1425 0 552900 -2221.1451 -2221.1451 -9.6147754 -27.146659 2.388812 -4.0864793 -2221.1451 0 553000 -2221.1451 -2221.1451 0.35964436 0.47820561 0.98720517 -0.38647771 -2221.1451 0 553100 -2221.1451 -2221.1451 0.12120207 -0.19421943 0.31200151 0.24582413 -2221.1451 0 553200 -2221.1451 -2221.1451 -0.78273852 -1.4027862 -0.11093823 -0.83449118 -2221.1451 0 553300 -2221.1451 -2221.1451 -0.00063007918 0.052331897 -0.051069283 -0.0031528512 -2221.1451 0 553400 -2221.1451 -2221.1451 -0.0043122718 -0.0084944851 -0.000567053 -0.0038752773 -2221.1451 0 553500 -2221.1451 -2221.1451 2.8113011e-05 0.00014007072 -1.109039e-05 -4.4641291e-05 -2221.1451 0 553563 -2221.1451 -2221.1451 1.7464323e-07 6.9724326e-07 2.5211186e-07 -4.2542544e-07 -2221.1451 0 Loop time of 1.40635 on 1 procs for 761 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 = -2221.14245026 -2221.14513333 -2221.14513333 Force two-norm initial, final = 3.07576 3.51803e-09 Force max component initial, final = 2.99706 2.30553e-09 Final line search alpha, max atom move = 1 2.30553e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0281 | 1.0281 | 1.0281 | 0.0 | 73.10 Neigh | 0.20893 | 0.20893 | 0.20893 | 0.0 | 14.86 Comm | 0.048495 | 0.048495 | 0.048495 | 0.0 | 3.45 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.06 Other | | 0.1198 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 142 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553563 -2221.1431 -2221.1431 -0.80908636 -8.7424104 8.1893618 -1.8742105 -2221.1431 0 553600 -2221.1431 -2221.1431 0.15723565 0.20775476 -0.066833963 0.33078614 -2221.1431 0 553614 -2221.1431 -2221.1431 -0.038792851 0.12836593 -0.13397953 -0.11076495 -2221.1431 0 Loop time of 0.083714 on 1 procs for 51 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 = -2221.14312559 -2221.14312618 -2221.14312618 Force two-norm initial, final = 0.0412904 0.000780005 Force max component initial, final = 0.0289079 0.00044302 Final line search alpha, max atom move = 1 0.00044302 Iterations, force evaluations = 51 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06334 | 0.06334 | 0.06334 | 0.0 | 75.66 Neigh | 0.00879 | 0.00879 | 0.00879 | 0.0 | 10.50 Comm | 0.0033994 | 0.0033994 | 0.0033994 | 0.0 | 4.06 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.07 Other | | 0.008108 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553614 -2221.313 -2221.313 -262.70556 125.93342 -74.379768 -839.67032 -2221.313 0 553700 -2221.3153 -2221.3153 -2.4399957 -15.137253 -6.2075722 14.024838 -2221.3153 0 553800 -2221.3154 -2221.3154 -12.410967 -26.093219 -5.4548351 -5.6848479 -2221.3154 0 553900 -2221.3154 -2221.3154 -0.00031175358 -0.064508835 0.057365828 0.0062077464 -2221.3154 0 554000 -2221.3154 -2221.3154 0.2099096 0.37590888 0.69912145 -0.44530153 -2221.3154 0 554003 -2221.3154 -2221.3154 0.094657859 0.095820699 0.096325978 0.091826899 -2221.3154 0 Loop time of 0.921468 on 1 procs for 389 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 = -2221.31299368 -2221.31540579 -2221.31540579 Force two-norm initial, final = 2.86826 0.000716504 Force max component initial, final = 2.77648 0.000318495 Final line search alpha, max atom move = 1 0.000318495 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5424 | 0.5424 | 0.5424 | 0.0 | 58.86 Neigh | 0.2653 | 0.2653 | 0.2653 | 0.0 | 28.79 Comm | 0.048768 | 0.048768 | 0.048768 | 0.0 | 5.29 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.05 Other | | 0.0644 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 242 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554003 -2221.6527 -2221.6527 -555.05514 206.52988 -166.75767 -1704.9376 -2221.6527 0 554100 -2221.6624 -2221.6624 20.950083 78.172401 -46.139033 30.816882 -2221.6624 0 554200 -2221.6626 -2221.6626 -1.9397944 -3.2012309 -1.9150879 -0.70306448 -2221.6626 0 554300 -2221.6626 -2221.6626 1.1126713 1.8850903 0.27846275 1.1744608 -2221.6626 0 554400 -2221.6626 -2221.6626 0.11148074 0.0817922 0.16971459 0.082935434 -2221.6626 0 554500 -2221.6626 -2221.6626 -0.048913495 -0.015129142 -0.077505168 -0.054106176 -2221.6626 0 554531 -2221.6626 -2221.6626 -0.0605424 0.024767082 -0.092629846 -0.11376444 -2221.6626 0 Loop time of 1.35539 on 1 procs for 528 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 = -2221.65269755 -2221.66258249 -2221.66258249 Force two-norm initial, final = 5.80373 0.00059866 Force max component initial, final = 5.63722 0.000376152 Final line search alpha, max atom move = 1 0.000376152 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79793 | 0.79793 | 0.79793 | 0.0 | 58.87 Neigh | 0.40242 | 0.40242 | 0.40242 | 0.0 | 29.69 Comm | 0.059889 | 0.059889 | 0.059889 | 0.0 | 4.42 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.04 Other | | 0.09444 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 276 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554531 -2222.1636 -2222.1636 -806.77811 288.33034 -222.02268 -2486.642 -2222.1636 0 554600 -2222.1849 -2222.1849 314.13855 287.345 303.47594 351.59472 -2222.1849 0 554700 -2222.1856 -2222.1856 11.131287 40.476276 15.262098 -22.344514 -2222.1856 0 554800 -2222.1856 -2222.1856 7.3058686 6.0054969 12.673159 3.2389502 -2222.1856 0 554900 -2222.1856 -2222.1856 -6.8625783 -7.0155912 -5.3847562 -8.1873874 -2222.1856 0 555000 -2222.1856 -2222.1856 -0.0010590319 0.036718269 -0.038415965 -0.0014794001 -2222.1856 0 555100 -2222.1856 -2222.1856 0.13198456 0.090787883 0.27610882 0.029056982 -2222.1856 0 555142 -2222.1856 -2222.1856 0.022820973 0.025871556 -0.030004124 0.072595486 -2222.1856 0 Loop time of 1.31888 on 1 procs for 611 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 = -2222.16359686 -2222.18558338 -2222.18558338 Force two-norm initial, final = 8.45695 0.000316004 Force max component initial, final = 8.22069 0.000239998 Final line search alpha, max atom move = 1 0.000239998 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77082 | 0.77082 | 0.77082 | 0.0 | 58.45 Neigh | 0.39444 | 0.39444 | 0.39444 | 0.0 | 29.91 Comm | 0.054794 | 0.054794 | 0.054794 | 0.0 | 4.15 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.05 Other | | 0.09797 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 356 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555142 -2222.8466 -2222.8466 -1064.2263 355.19284 -296.2858 -3251.5859 -2222.8466 0 555200 -2222.8833 -2222.8833 14.099876 52.985401 -23.702748 13.016974 -2222.8833 0 555300 -2222.8847 -2222.8847 -24.262902 -0.3680782 -26.062898 -46.35773 -2222.8847 0 555400 -2222.8848 -2222.8848 -0.7969897 7.7168577 -13.035572 2.9277455 -2222.8848 0 555500 -2222.8848 -2222.8848 0.060060397 0.29778443 0.37591442 -0.49351766 -2222.8848 0 555600 -2222.8848 -2222.8848 -3.5899922 -0.87088971 -4.4664996 -5.4325872 -2222.8848 0 555700 -2222.8848 -2222.8848 0.23694522 0.26997864 0.30765428 0.13320275 -2222.8848 0 555800 -2222.8848 -2222.8848 0.75971673 -0.44600713 0.94351915 1.7816382 -2222.8848 0 555900 -2222.8848 -2222.8848 0.0031437523 -0.0050504702 -0.002450744 0.016932471 -2222.8848 0 556000 -2222.8848 -2222.8848 2.1803433e-05 7.8415844e-05 -8.6219268e-05 7.3213724e-05 -2222.8848 0 556100 -2222.8848 -2222.8848 1.5052727e-06 2.7919256e-06 -5.411082e-07 2.2650006e-06 -2222.8848 0 556200 -2222.8848 -2222.8848 -5.0904278e-07 6.0642001e-06 -5.9105801e-06 -1.6807484e-06 -2222.8848 0 556300 -2222.8848 -2222.8848 -7.5054536e-07 -1.392944e-06 -7.5934516e-07 -9.9346908e-08 -2222.8848 0 556320 -2222.8848 -2222.8848 -7.986808e-08 -8.1149216e-08 -9.1998373e-08 -6.6456652e-08 -2222.8848 0 Loop time of 2.78696 on 1 procs for 1178 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.84659483 -2222.88475873 -2222.88475873 Force two-norm initial, final = 11.0521 4.72574e-10 Force max component initial, final = 10.7473 3.04003e-10 Final line search alpha, max atom move = 1 3.04003e-10 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8519 | 1.8519 | 1.8519 | 0.0 | 66.45 Neigh | 0.6439 | 0.6439 | 0.6439 | 0.0 | 23.10 Comm | 0.087943 | 0.087943 | 0.087943 | 0.0 | 3.16 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.05 Other | | 0.2016 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 365 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556320 -2223.6992 -2223.6992 -1288.3793 443.17952 -359.31807 -3948.9995 -2223.6992 0 556400 -2223.7553 -2223.7553 18.474872 -6.1548803 46.257143 15.322354 -2223.7553 0 556500 -2223.7567 -2223.7567 -35.198371 -39.249724 -54.352382 -11.993007 -2223.7567 0 556600 -2223.7567 -2223.7567 0.30601019 -0.070727721 0.55242566 0.43633262 -2223.7567 0 556700 -2223.7568 -2223.7568 0.25191833 0.19846699 0.016468445 0.54081956 -2223.7568 0 556800 -2223.7568 -2223.7568 -1.1639831 -1.3938517 -0.72277305 -1.3753245 -2223.7568 0 556900 -2223.7568 -2223.7568 -0.053140208 -0.0012126157 -0.062146711 -0.096061298 -2223.7568 0 557000 -2223.7568 -2223.7568 -0.11914177 -0.12511657 -0.088060016 -0.14424874 -2223.7568 0 557100 -2223.7568 -2223.7568 -0.015992725 -0.036532559 -0.0046821271 -0.0067634878 -2223.7568 0 557200 -2223.7568 -2223.7568 0.025108803 0.065981736 -0.016043412 0.025388086 -2223.7568 0 557300 -2223.7568 -2223.7568 0.0044755762 -0.00011880503 0.010046695 0.003498839 -2223.7568 0 557400 -2223.7568 -2223.7568 0.00072169398 0.0011349128 0.00022083702 0.00080933213 -2223.7568 0 557450 -2223.7568 -2223.7568 1.9062638e-06 3.3871798e-05 3.4925951e-05 -6.3078958e-05 -2223.7568 0 Loop time of 2.45153 on 1 procs for 1130 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.69920382 -2223.75675487 -2223.75675487 Force two-norm initial, final = 13.4264 5.18857e-07 Force max component initial, final = 13.0489 2.08438e-07 Final line search alpha, max atom move = 1 2.08438e-07 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7335 | 1.7335 | 1.7335 | 0.0 | 70.71 Neigh | 0.42189 | 0.42189 | 0.42189 | 0.0 | 17.21 Comm | 0.095096 | 0.095096 | 0.095096 | 0.0 | 3.88 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.05 Other | | 0.1996 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 332 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557450 -2224.7084 -2224.7084 -1481.5542 489.92446 -412.6863 -4521.9008 -2224.7084 0 557500 -2224.7823 -2224.7823 -13.872216 465.65259 -297.80881 -209.46042 -2224.7823 0 557600 -2224.7858 -2224.7858 -1.1913998 -4.89699 -2.7818795 4.10467 -2224.7858 0 557700 -2224.786 -2224.786 1.1034482 0.044889104 3.0478961 0.21755944 -2224.786 0 557800 -2224.786 -2224.786 -9.2813408 -27.119509 -1.7995891 1.0750759 -2224.786 0 557900 -2224.786 -2224.786 -0.13722785 0.27073708 -0.14954569 -0.53287495 -2224.786 0 558000 -2224.786 -2224.786 -0.23379404 -0.12517245 0.21703022 -0.79323987 -2224.786 0 558100 -2224.786 -2224.786 -0.090463307 0.018007513 -0.10904485 -0.18035258 -2224.786 0 558200 -2224.786 -2224.786 0.11597093 -0.031473656 0.35856849 0.020817963 -2224.786 0 558300 -2224.786 -2224.786 0.0026384371 0.019493177 -0.0078454014 -0.0037324643 -2224.786 0 558400 -2224.786 -2224.786 -0.035415826 0.013637963 -0.0094626103 -0.11042283 -2224.786 0 558500 -2224.786 -2224.786 -0.071641649 0.14207231 -0.33614837 -0.02084889 -2224.786 0 558600 -2224.786 -2224.786 0.00040070567 -0.041257963 -0.0070298184 0.049489899 -2224.786 0 558700 -2224.786 -2224.786 -0.015168536 -0.014098576 -0.029999737 -0.0014072953 -2224.786 0 558800 -2224.786 -2224.786 -0.0015947107 -0.0060821365 -0.0099218117 0.011219816 -2224.786 0 558900 -2224.786 -2224.786 0.0068921811 -0.014633675 0.052790599 -0.01748038 -2224.786 0 559000 -2224.786 -2224.786 0.0001550814 -0.00062864675 -0.00010136927 0.0011952602 -2224.786 0 559064 -2224.786 -2224.786 0.00029152761 0.00086220665 0.0020159697 -0.0020035935 -2224.786 0 Loop time of 3.24554 on 1 procs for 1614 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 = -2224.70839524 -2224.78603845 -2224.78603845 Force two-norm initial, final = 15.3708 9.88608e-06 Force max component initial, final = 14.937 6.65708e-06 Final line search alpha, max atom move = 1 6.65708e-06 Iterations, force evaluations = 1614 3228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3064 | 2.3064 | 2.3064 | 0.0 | 71.06 Neigh | 0.47721 | 0.47721 | 0.47721 | 0.0 | 14.70 Comm | 0.1416 | 0.1416 | 0.1416 | 0.0 | 4.36 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.01 Modify | 0.0018833 | 0.0018833 | 0.0018833 | 0.0 | 0.06 Other | | 0.3181 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 440 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559064 -2225.845 -2225.845 -1643.3579 513.53993 -450.4963 -4993.1174 -2225.845 0 559100 -2225.9322 -2225.9322 26.441978 -10.699855 60.019155 30.006634 -2225.9322 0 559200 -2225.9397 -2225.9397 -17.702396 10.48565 -37.31921 -26.273629 -2225.9397 0 559300 -2225.9402 -2225.9402 -16.340852 -43.765265 4.5309466 -9.7882362 -2225.9402 0 559400 -2225.9402 -2225.9402 0.47676651 0.40677459 0.60495865 0.41856629 -2225.9402 0 559500 -2225.9402 -2225.9402 -2.8081008 -1.3382196 -3.0338115 -4.0522713 -2225.9402 0 559600 -2225.9402 -2225.9402 0.087194556 0.09885553 -0.15483112 0.31755926 -2225.9402 0 559700 -2225.9402 -2225.9402 -0.16194998 0.031975504 -0.073206821 -0.44461863 -2225.9402 0 559800 -2225.9402 -2225.9402 0.097831977 -0.11369172 0.33371189 0.073475759 -2225.9402 0 559846 -2225.9402 -2225.9402 0.10657604 0.21700163 0.0071900979 0.095536395 -2225.9402 0 Loop time of 1.59291 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.84501543 -2225.94021656 -2225.94021656 Force two-norm initial, final = 16.9558 0.000814205 Force max component initial, final = 16.4874 0.000716181 Final line search alpha, max atom move = 1 0.000716181 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97627 | 0.97627 | 0.97627 | 0.0 | 61.29 Neigh | 0.41714 | 0.41714 | 0.41714 | 0.0 | 26.19 Comm | 0.068981 | 0.068981 | 0.068981 | 0.0 | 4.33 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.05 Other | | 0.1295 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 403 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559846 -2227.0508 -2227.0508 -1724.8756 494.86757 -534.6493 -5134.8449 -2227.0508 0 559900 -2227.1477 -2227.1477 -127.91985 -188.58467 -234.24023 39.065352 -2227.1477 0 560000 -2227.1535 -2227.1535 15.511159 1.0695565 -11.122496 56.586416 -2227.1535 0 560100 -2227.1536 -2227.1536 32.196226 58.247011 38.724326 -0.38265843 -2227.1536 0 560200 -2227.1537 -2227.1537 -3.4570178 -5.6021335 0.79047237 -5.5593922 -2227.1537 0 560300 -2227.1537 -2227.1537 0.052522522 0.022634458 0.40543192 -0.27049882 -2227.1537 0 560400 -2227.1537 -2227.1537 0.06419599 0.10485936 0.041387543 0.046341067 -2227.1537 0 560500 -2227.1537 -2227.1537 0.0050217977 0.0041212515 -0.0026308382 0.01357498 -2227.1537 0 560566 -2227.1537 -2227.1537 0.0013757338 -0.0061144615 0.025218728 -0.014977065 -2227.1537 0 Loop time of 1.71443 on 1 procs for 720 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 = -2227.05083693 -2227.15366642 -2227.15366642 Force two-norm initial, final = 17.4496 9.90467e-05 Force max component initial, final = 16.9485 8.32104e-05 Final line search alpha, max atom move = 1 8.32104e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1148 | 1.1148 | 1.1148 | 0.0 | 65.03 Neigh | 0.38297 | 0.38297 | 0.38297 | 0.0 | 22.34 Comm | 0.062915 | 0.062915 | 0.062915 | 0.0 | 3.67 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.05 Other | | 0.1527 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 364 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560566 -2228.2195 -2228.2195 -1636.4674 466.2332 -555.26741 -4820.368 -2228.2195 0 560600 -2228.3012 -2228.3012 311.923 237.97687 653.42352 44.368602 -2228.3012 0 560700 -2228.3107 -2228.3107 -0.61668904 35.883476 -20.883165 -16.850378 -2228.3107 0 560800 -2228.3116 -2228.3116 -158.51065 -318.33829 -33.287177 -123.90648 -2228.3116 0 560900 -2228.3116 -2228.3116 -11.909805 -14.099491 1.2885662 -22.918489 -2228.3116 0 561000 -2228.3116 -2228.3116 0.43056046 0.58607323 0.5692341 0.13637404 -2228.3116 0 561100 -2228.3116 -2228.3116 -0.43435912 -1.6735014 0.13075765 0.23966635 -2228.3116 0 561200 -2228.3116 -2228.3116 -0.16833195 -0.94353834 0.13680803 0.30173444 -2228.3116 0 561300 -2228.3116 -2228.3116 -0.084386132 -0.00069610397 -0.15646593 -0.095996368 -2228.3116 0 561353 -2228.3116 -2228.3116 0.05661016 -0.0091123258 0.056121806 0.122821 -2228.3116 0 Loop time of 1.69036 on 1 procs for 787 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 = -2228.21949176 -2228.31162756 -2228.31162756 Force two-norm initial, final = 16.4027 0.00053139 Force max component initial, final = 15.9039 0.000405253 Final line search alpha, max atom move = 1 0.000405253 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0393 | 1.0393 | 1.0393 | 0.0 | 61.48 Neigh | 0.44113 | 0.44113 | 0.44113 | 0.0 | 26.10 Comm | 0.069749 | 0.069749 | 0.069749 | 0.0 | 4.13 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.011313 | 0.011313 | 0.011313 | 0.0 | 0.67 Other | | 0.1287 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 Neighbor list builds = 412 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561353 -2229.1859 -2229.1859 -1330.0404 397.69053 -474.76158 -3913.0503 -2229.1859 0 561400 -2229.2422 -2229.2422 12.659226 487.83102 -197.96874 -251.88459 -2229.2422 0 561500 -2229.2458 -2229.2458 5.5950239 7.1886312 -7.571046 17.167486 -2229.2458 0 561600 -2229.2459 -2229.2459 1.3939867 4.7267631 -0.67001969 0.12521658 -2229.2459 0 561700 -2229.2459 -2229.2459 -0.78750536 -1.4475063 -0.66355271 -0.25145712 -2229.2459 0 561800 -2229.2459 -2229.2459 -0.7017287 -1.4780603 -0.55945276 -0.067673074 -2229.2459 0 561900 -2229.2459 -2229.2459 0.55897219 0.40847889 0.058741179 1.2096965 -2229.2459 0 562000 -2229.2459 -2229.2459 -0.025262135 -0.34699182 0.087450919 0.18375449 -2229.2459 0 562100 -2229.2459 -2229.2459 -0.071717198 -0.12918709 -0.049689364 -0.03627514 -2229.2459 0 562200 -2229.2459 -2229.2459 -0.00043523567 0.0028670641 -0.0057411287 0.0015683577 -2229.2459 0 562300 -2229.2459 -2229.2459 -0.00060824071 0.0019149031 -0.0034984383 -0.00024118691 -2229.2459 0 562400 -2229.2459 -2229.2459 -1.9031644e-05 0.00014839108 -0.00018459009 -2.0895921e-05 -2229.2459 0 562500 -2229.2459 -2229.2459 -2.3396023e-07 -5.8184272e-07 -2.800974e-10 -1.1975788e-07 -2229.2459 0 562600 -2229.2459 -2229.2459 -4.2886676e-09 -1.1466632e-08 -1.1483888e-08 1.0084517e-08 -2229.2459 0 562630 -2229.2459 -2229.2459 -3.1201767e-08 7.7442859e-08 1.6761546e-09 -1.7272431e-07 -2229.2459 0 Loop time of 3.4818 on 1 procs for 1277 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 = -2229.1858551 -2229.24591391 -2229.24591391 Force two-norm initial, final = 13.3279 6.30093e-10 Force max component initial, final = 12.9055 5.69695e-10 Final line search alpha, max atom move = 1 5.69695e-10 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6873 | 2.6873 | 2.6873 | 0.0 | 77.18 Neigh | 0.43303 | 0.43303 | 0.43303 | 0.0 | 12.44 Comm | 0.10165 | 0.10165 | 0.10165 | 0.0 | 2.92 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.04 Other | | 0.2582 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 326 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562630 -2229.7437 -2229.7437 -729.17578 307.49913 -325.37136 -2169.6551 -2229.7437 0 562700 -2229.7619 -2229.7619 18.725803 1.2372503 30.126119 24.81404 -2229.7619 0 562800 -2229.7623 -2229.7623 21.412463 18.900491 17.620224 27.716674 -2229.7623 0 562900 -2229.7623 -2229.7623 0.19901299 0.32216998 0.16955399 0.105315 -2229.7623 0 563000 -2229.7623 -2229.7623 -0.15856514 0.7688522 0.13999493 -1.3845425 -2229.7623 0 563100 -2229.7623 -2229.7623 0.39876113 -0.2208815 1.5000318 -0.082866899 -2229.7623 0 563200 -2229.7623 -2229.7623 0.066651236 0.28572579 0.13297279 -0.21874487 -2229.7623 0 563300 -2229.7623 -2229.7623 0.059030995 0.018730267 -0.026125367 0.18448809 -2229.7623 0 563400 -2229.7623 -2229.7623 0.010780188 0.01159713 0.0093469158 0.01139652 -2229.7623 0 563500 -2229.7623 -2229.7623 0.00037227301 -0.008968581 -0.0026519715 0.012737372 -2229.7623 0 563600 -2229.7623 -2229.7623 -0.00040665181 -0.00032482978 -0.00045977841 -0.00043534725 -2229.7623 0 563604 -2229.7623 -2229.7623 5.3526511e-05 7.0215829e-05 0.00018103504 -9.0671339e-05 -2229.7623 0 Loop time of 3.32064 on 1 procs for 974 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 = -2229.7437488 -2229.76229596 -2229.76229596 Force two-norm initial, final = 7.45481 1.65989e-06 Force max component initial, final = 7.15354 5.96828e-07 Final line search alpha, max atom move = 1 5.96828e-07 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3038 | 2.3038 | 2.3038 | 0.0 | 69.38 Neigh | 0.59573 | 0.59573 | 0.59573 | 0.0 | 17.94 Comm | 0.089957 | 0.089957 | 0.089957 | 0.0 | 2.71 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.03 Other | | 0.3299 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 332 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563604 -2229.7193 -2229.7193 65.889711 147.03187 -120.84112 171.47838 -2229.7193 0 563700 -2229.7194 -2229.7194 -10.705244 -14.86223 -9.1277958 -8.1257072 -2229.7194 0 563800 -2229.7194 -2229.7194 -0.092793743 0.19540886 0.053273894 -0.52706398 -2229.7194 0 563900 -2229.7194 -2229.7194 -0.11170141 -0.78733974 0.14629893 0.30593659 -2229.7194 0 563923 -2229.7194 -2229.7194 -0.11112202 0.0578212 -0.19242909 -0.19875816 -2229.7194 0 Loop time of 1.0168 on 1 procs for 319 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 = -2229.71933132 -2229.71944477 -2229.71944477 Force two-norm initial, final = 0.852407 0.00112684 Force max component initial, final = 0.565291 0.00065522 Final line search alpha, max atom move = 1 0.00065522 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66948 | 0.66948 | 0.66948 | 0.0 | 65.84 Neigh | 0.18026 | 0.18026 | 0.18026 | 0.0 | 17.73 Comm | 0.063601 | 0.063601 | 0.063601 | 0.0 | 6.26 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.04 Other | | 0.103 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563923 -2229.0903 -2229.0903 946.10612 -7.3018165 121.55141 2724.0688 -2229.0903 0 564000 -2229.116 -2229.116 8.2301528 23.157019 -31.205448 32.738887 -2229.116 0 564100 -2229.1165 -2229.1165 7.4431592 33.265414 -4.3035258 -6.6324106 -2229.1165 0 564200 -2229.1165 -2229.1165 0.79496105 0.50824037 1.0164121 0.86023071 -2229.1165 0 564300 -2229.1165 -2229.1165 -0.076071594 -0.060750802 -3.7448219 3.5773579 -2229.1165 0 564400 -2229.1165 -2229.1165 -0.053236554 -0.14391066 -0.0075792897 -0.0082197101 -2229.1165 0 564500 -2229.1165 -2229.1165 0.0055105012 0.0047669911 0.0070237152 0.0047407972 -2229.1165 0 564516 -2229.1165 -2229.1165 5.8368114e-06 -0.00052293184 0.0018558779 -0.0013154356 -2229.1165 0 Loop time of 1.87878 on 1 procs for 593 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 = -2229.09034049 -2229.11647666 -2229.11647666 Force two-norm initial, final = 9.18016 2.42012e-05 Force max component initial, final = 8.98022 6.11912e-06 Final line search alpha, max atom move = 1 6.11912e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0725 | 1.0725 | 1.0725 | 0.0 | 57.09 Neigh | 0.59754 | 0.59754 | 0.59754 | 0.0 | 31.80 Comm | 0.08756 | 0.08756 | 0.08756 | 0.0 | 4.66 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.03 Other | | 0.1204 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 300 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564516 -2228.0149 -2228.0149 1621.0715 -245.67552 315.47187 4793.418 -2228.0149 0 564600 -2228.0918 -2228.0918 7.0153306 -19.584305 -20.194118 60.824415 -2228.0918 0 564700 -2228.0928 -2228.0928 -3.9728129 -8.8354328 -1.9155603 -1.1674456 -2228.0928 0 564800 -2228.0928 -2228.0928 -7.1563319 -5.1331437 -8.1728454 -8.1630066 -2228.0928 0 564900 -2228.0928 -2228.0928 -1.7401293 -8.471898 -1.7342795 4.9857895 -2228.0928 0 565000 -2228.0928 -2228.0928 0.21683148 -1.0601906 0.87157175 0.83911329 -2228.0928 0 565100 -2228.0928 -2228.0928 0.20181165 0.41598407 -0.15057876 0.34002965 -2228.0928 0 565200 -2228.0928 -2228.0928 -0.03413032 -0.65615861 0.43028736 0.12348029 -2228.0928 0 565300 -2228.0928 -2228.0928 0.00040527562 0.0042795917 -0.00014736131 -0.0029164035 -2228.0928 0 565400 -2228.0928 -2228.0928 0.004136944 0.001353305 0.0061466659 0.004910861 -2228.0928 0 565500 -2228.0928 -2228.0928 9.1425827e-05 9.5430859e-05 7.1877042e-05 0.00010696958 -2228.0928 0 565570 -2228.0928 -2228.0928 -2.0644485e-07 -1.8879751e-07 1.9384425e-08 -4.4992146e-07 -2228.0928 0 Loop time of 2.45802 on 1 procs for 1054 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 = -2228.01494109 -2228.09284374 -2228.09284374 Force two-norm initial, final = 16.1962 1.77753e-09 Force max component initial, final = 15.805 1.48339e-09 Final line search alpha, max atom move = 1 1.48339e-09 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7562 | 1.7562 | 1.7562 | 0.0 | 71.45 Neigh | 0.37664 | 0.37664 | 0.37664 | 0.0 | 15.32 Comm | 0.086027 | 0.086027 | 0.086027 | 0.0 | 3.50 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.04 Other | | 0.2378 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 344 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565570 -2226.7255 -2226.7255 2044.7754 -373.37687 419.08467 6088.6183 -2226.7255 0 565600 -2226.8352 -2226.8352 -12.033185 183.41319 -164.54456 -54.96818 -2226.8352 0 565700 -2226.8448 -2226.8448 63.763213 146.4803 -39.474401 84.283744 -2226.8448 0 565800 -2226.8452 -2226.8452 -3.1239345 1.0019254 -6.3130945 -4.0606344 -2226.8452 0 565900 -2226.8453 -2226.8453 1.7687017 -16.205405 9.0401903 12.471319 -2226.8453 0 566000 -2226.8453 -2226.8453 1.1968239 4.0127521 -0.087510358 -0.33477003 -2226.8453 0 566100 -2226.8453 -2226.8453 -1.1028489 -1.4697987 -0.72976761 -1.1089804 -2226.8453 0 566200 -2226.8453 -2226.8453 0.007543806 0.29207987 0.91096909 -1.1804175 -2226.8453 0 566298 -2226.8453 -2226.8453 -0.018946903 -0.020183795 -0.0090013437 -0.027655571 -2226.8453 0 Loop time of 1.69276 on 1 procs for 728 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 = -2226.72548885 -2226.84525531 -2226.84525531 Force two-norm initial, final = 20.5826 0.000118338 Force max component initial, final = 20.0821 9.12097e-05 Final line search alpha, max atom move = 1 9.12097e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1414 | 1.1414 | 1.1414 | 0.0 | 67.43 Neigh | 0.35142 | 0.35142 | 0.35142 | 0.0 | 20.76 Comm | 0.060454 | 0.060454 | 0.060454 | 0.0 | 3.57 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.04 Other | | 0.1386 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 327 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566298 -2225.4099 -2225.4099 2175.0238 -473.8346 469.36281 6529.5432 -2225.4099 0 566300 -2225.4177 -2225.4177 -62.67789 299.29056 285.81488 -773.13911 -2225.4177 0 566400 -2225.5418 -2225.5418 -91.175153 -119.02475 -36.063621 -118.43709 -2225.5418 0 566500 -2225.5436 -2225.5436 21.260113 -17.287786 68.922424 12.1457 -2225.5436 0 566600 -2225.5436 -2225.5436 -5.2398294 -8.4896592 1.2206905 -8.4505194 -2225.5436 0 566700 -2225.5436 -2225.5436 -1.6350561 2.9466143 -4.7151663 -3.1366163 -2225.5436 0 566800 -2225.5436 -2225.5436 -0.26560229 -0.012748874 0.049791079 -0.83384908 -2225.5436 0 566900 -2225.5436 -2225.5436 0.22638766 0.39215275 0.41077519 -0.12376497 -2225.5436 0 567000 -2225.5436 -2225.5436 -0.075093162 -0.10681504 -0.028785072 -0.08967937 -2225.5436 0 567068 -2225.5436 -2225.5436 0.0049332394 0.01415418 0.0044482059 -0.0038026674 -2225.5436 0 Loop time of 2.02331 on 1 procs for 770 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 = -2225.40993688 -2225.54362055 -2225.54362055 Force two-norm initial, final = 22.092 7.71229e-05 Force max component initial, final = 21.5452 4.67306e-05 Final line search alpha, max atom move = 1 4.67306e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1701 | 1.1701 | 1.1701 | 0.0 | 57.83 Neigh | 0.57014 | 0.57014 | 0.57014 | 0.0 | 28.18 Comm | 0.089946 | 0.089946 | 0.089946 | 0.0 | 4.45 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.04 Other | | 0.1922 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 361 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567068 -2224.8939 -2224.8939 996.7582 230.10829 -246.61027 3006.7766 -2224.8939 0 567100 -2224.9211 -2224.9211 -278.29357 -565.89328 -322.35066 53.363234 -2224.9211 0 567200 -2224.9236 -2224.9236 -51.776222 -26.118224 -43.852886 -85.357557 -2224.9236 0 567300 -2224.9238 -2224.9238 -9.1780523 -2.371295 -22.375968 -2.7868938 -2224.9238 0 567400 -2224.9238 -2224.9238 0.46264884 -0.57718607 0.15889951 1.8062331 -2224.9238 0 567500 -2224.9238 -2224.9238 -0.46249338 -0.82877639 -0.97571813 0.41701437 -2224.9238 0 567600 -2224.9238 -2224.9238 -0.079902948 -0.071160036 -0.19495513 0.026406325 -2224.9238 0 567700 -2224.9238 -2224.9238 -0.07253274 -0.085738176 -0.044168886 -0.08769116 -2224.9238 0 567702 -2224.9238 -2224.9238 0.0098628264 0.0091384271 0.00062708621 0.019822966 -2224.9238 0 Loop time of 1.5899 on 1 procs for 634 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 = -2224.89393921 -2224.92376316 -2224.92376316 Force two-norm initial, final = 10.1838 9.90871e-05 Force max component initial, final = 9.92574 6.54367e-05 Final line search alpha, max atom move = 1 6.54367e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99764 | 0.99764 | 0.99764 | 0.0 | 62.75 Neigh | 0.34995 | 0.34995 | 0.34995 | 0.0 | 22.01 Comm | 0.10673 | 0.10673 | 0.10673 | 0.0 | 6.71 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.04 Other | | 0.1347 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 343 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567702 -2223.5325 -2223.5325 2127.2768 -503.31343 356.34936 6528.7944 -2223.5325 0 567800 -2223.6626 -2223.6626 -238.62075 -227.08713 -7.3703147 -481.40482 -2223.6626 0 567900 -2223.6634 -2223.6634 16.634723 25.359286 -14.900732 39.445615 -2223.6634 0 568000 -2223.6635 -2223.6635 4.5498062 3.4364987 14.105994 -3.8930741 -2223.6635 0 568100 -2223.6635 -2223.6635 -3.57182 -9.7802411 -11.342219 10.407 -2223.6635 0 568200 -2223.6635 -2223.6635 0.19090613 -0.068724562 0.57499104 0.06645191 -2223.6635 0 568300 -2223.6635 -2223.6635 -0.013003649 0.19891814 -0.078211814 -0.15971728 -2223.6635 0 568400 -2223.6635 -2223.6635 0.052904936 0.039935333 -0.15446086 0.27324033 -2223.6635 0 568500 -2223.6635 -2223.6635 0.0025380103 -0.0091883923 0.0058857083 0.010916715 -2223.6635 0 568600 -2223.6635 -2223.6635 -0.0080790361 0.0009826306 -0.0090758965 -0.016143843 -2223.6635 0 568700 -2223.6635 -2223.6635 0.0024141577 0.0013259635 0.0013329887 0.0045835208 -2223.6635 0 568772 -2223.6635 -2223.6635 6.8898059e-06 -0.00012101582 -0.00035357859 0.00049526383 -2223.6635 0 Loop time of 2.07991 on 1 procs for 1070 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 = -2223.53253727 -2223.66346281 -2223.66346281 Force two-norm initial, final = 22.073 2.21817e-06 Force max component initial, final = 21.5571 1.63522e-06 Final line search alpha, max atom move = 1 1.63522e-06 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.457 | 1.457 | 1.457 | 0.0 | 70.05 Neigh | 0.37037 | 0.37037 | 0.37037 | 0.0 | 17.81 Comm | 0.069975 | 0.069975 | 0.069975 | 0.0 | 3.36 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.05 Other | | 0.1812 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 341 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568772 -2222.4442 -2222.4442 1897.1525 -500.89212 346.00189 5846.3477 -2222.4442 0 568800 -2222.5392 -2222.5392 -138.8433 95.281158 -267.29024 -244.52083 -2222.5392 0 568900 -2222.5482 -2222.5482 -14.057869 -13.541723 -11.912562 -16.719321 -2222.5482 0 569000 -2222.5492 -2222.5492 -10.21792 -16.180701 -4.0241678 -10.44889 -2222.5492 0 569100 -2222.5492 -2222.5492 -0.0041219393 0.23506272 0.32690036 -0.5743289 -2222.5492 0 569200 -2222.5492 -2222.5492 -0.28565819 -0.046528565 0.14607762 -0.95652362 -2222.5492 0 569300 -2222.5492 -2222.5492 0.47547936 0.42737297 0.52040318 0.47866193 -2222.5492 0 569400 -2222.5492 -2222.5492 0.17007366 0.27555364 -0.077231133 0.31189847 -2222.5492 0 569500 -2222.5492 -2222.5492 0.067520323 0.041602885 0.064892602 0.096065482 -2222.5492 0 569600 -2222.5492 -2222.5492 0.0051257889 0.006528182 0.0066261606 0.0022230239 -2222.5492 0 569700 -2222.5492 -2222.5492 0.0037312624 0.001470726 -0.00031285463 0.010035916 -2222.5492 0 569754 -2222.5492 -2222.5492 0.00021787858 0.00058033731 -0.00094329987 0.0010165983 -2222.5492 0 Loop time of 2.21603 on 1 procs for 982 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 = -2222.44422932 -2222.5492173 -2222.5492173 Force two-norm initial, final = 19.7855 8.98826e-06 Force max component initial, final = 19.3127 3.35814e-06 Final line search alpha, max atom move = 1 3.35814e-06 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5289 | 1.5289 | 1.5289 | 0.0 | 68.99 Neigh | 0.43104 | 0.43104 | 0.43104 | 0.0 | 19.45 Comm | 0.080824 | 0.080824 | 0.080824 | 0.0 | 3.65 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.05 Other | | 0.174 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 302 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569754 -2221.5267 -2221.5267 1636.5176 -453.10657 296.4362 5066.2232 -2221.5267 0 569800 -2221.5995 -2221.5995 -260.42737 34.930586 -429.57412 -386.63858 -2221.5995 0 569900 -2221.6041 -2221.6041 -0.75380381 6.7156865 9.4539856 -18.431084 -2221.6041 0 570000 -2221.6044 -2221.6044 -0.30687764 -5.085313 0.6100909 3.5545892 -2221.6044 0 570100 -2221.6044 -2221.6044 -0.88536431 -1.2769552 -1.0796453 -0.2994924 -2221.6044 0 570200 -2221.6044 -2221.6044 -0.11298357 -0.0096937022 -0.33076195 0.001504945 -2221.6044 0 570300 -2221.6044 -2221.6044 0.057357375 0.62153007 0.6640753 -1.1135332 -2221.6044 0 570400 -2221.6044 -2221.6044 -0.055334557 -0.057805103 -0.054442004 -0.053756565 -2221.6044 0 570496 -2221.6044 -2221.6044 -0.0056640105 0.071912738 -0.051339981 -0.037564789 -2221.6044 0 Loop time of 2.02463 on 1 procs for 742 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 = -2221.52666952 -2221.60440057 -2221.60440057 Force two-norm initial, final = 17.144 0.000320087 Force max component initial, final = 16.7427 0.000237757 Final line search alpha, max atom move = 1 0.000237757 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2227 | 1.2227 | 1.2227 | 0.0 | 60.39 Neigh | 0.53936 | 0.53936 | 0.53936 | 0.0 | 26.64 Comm | 0.072575 | 0.072575 | 0.072575 | 0.0 | 3.58 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.04 Other | | 0.1891 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 340 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570496 -2220.7828 -2220.7828 1315.6151 -396.79666 233.03389 4110.6081 -2220.7828 0 570500 -2220.7894 -2220.7894 -1876.8704 -3080.448 -3265.4326 715.26935 -2220.7894 0 570600 -2220.8347 -2220.8347 -73.502165 -70.655054 -216.85911 67.007667 -2220.8347 0 570700 -2220.835 -2220.835 -1.9276304 -1.7906312 0.84185508 -4.8341149 -2220.835 0 570800 -2220.835 -2220.835 -11.874516 -9.3421913 -17.484094 -8.7972626 -2220.835 0 570900 -2220.835 -2220.835 6.1014753 19.092952 0.95982031 -1.7483467 -2220.835 0 571000 -2220.835 -2220.835 1.6439821 0.24649518 1.7393817 2.9460693 -2220.835 0 571100 -2220.835 -2220.835 0.43520793 0.38728048 0.36106434 0.55727898 -2220.835 0 571200 -2220.835 -2220.835 0.0011754286 -0.023151277 0.019906975 0.0067705881 -2220.835 0 571300 -2220.835 -2220.835 -8.3725878e-05 -9.9215369e-05 -8.7214498e-05 -6.4747768e-05 -2220.835 0 571400 -2220.835 -2220.835 2.571534e-06 -1.4747324e-05 2.4286897e-05 -1.8249713e-06 -2220.835 0 571411 -2220.835 -2220.835 5.8444076e-08 5.0333112e-07 8.3200253e-08 -4.1119914e-07 -2220.835 0 Loop time of 2.88227 on 1 procs for 915 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 = -2220.7828304 -2220.83503984 -2220.83503984 Force two-norm initial, final = 13.9216 1.18916e-08 Force max component initial, final = 13.5897 3.24536e-09 Final line search alpha, max atom move = 1 3.24536e-09 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9518 | 1.9518 | 1.9518 | 0.0 | 67.72 Neigh | 0.55501 | 0.55501 | 0.55501 | 0.0 | 19.26 Comm | 0.073555 | 0.073555 | 0.073555 | 0.0 | 2.55 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.04 Other | | 0.3004 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 337 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571411 -2220.2095 -2220.2095 1010.6962 -316.9559 174.27884 3174.7657 -2220.2095 0 571500 -2220.2404 -2220.2404 -9.0082906 -12.691572 -9.8154702 -4.5178299 -2220.2404 0 571600 -2220.241 -2220.241 0.55242132 1.8718001 9.7671311 -9.9816673 -2220.241 0 571700 -2220.241 -2220.241 0.28722319 0.45672153 0.024125107 0.38082293 -2220.241 0 571800 -2220.241 -2220.241 -0.057432497 0.25033219 -0.44922973 0.026600053 -2220.241 0 571900 -2220.241 -2220.241 0.40580154 0.24568671 0.65525576 0.31646215 -2220.241 0 572000 -2220.241 -2220.241 0.060953209 0.1418348 -0.094302761 0.13532758 -2220.241 0 572038 -2220.241 -2220.241 -0.0094895858 0.03214598 -0.06335747 0.0027427327 -2220.241 0 Loop time of 1.87108 on 1 procs for 627 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.20954767 -2220.24104948 -2220.24104948 Force two-norm initial, final = 10.7548 0.000293291 Force max component initial, final = 10.4991 0.000209572 Final line search alpha, max atom move = 1 0.000209572 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2108 | 1.2108 | 1.2108 | 0.0 | 64.71 Neigh | 0.42477 | 0.42477 | 0.42477 | 0.0 | 22.70 Comm | 0.073389 | 0.073389 | 0.073389 | 0.0 | 3.92 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.04 Other | | 0.1611 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 264 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572038 -2219.804 -2219.804 695.40875 -271.91734 121.8006 2236.343 -2219.804 0 572100 -2219.8191 -2219.8191 -21.938074 -29.884176 -29.27908 -6.6509654 -2219.8191 0 572200 -2219.8199 -2219.8199 3.2118137 -1.1016255 14.743342 -4.0062752 -2219.8199 0 572300 -2219.8199 -2219.8199 -0.00093009911 -0.73001404 2.3671637 -1.6399399 -2219.8199 0 572400 -2219.8199 -2219.8199 -0.22090014 0.24322681 -0.80382437 -0.10210287 -2219.8199 0 572500 -2219.8199 -2219.8199 -0.44122814 -0.32332278 -0.087897646 -0.912464 -2219.8199 0 572600 -2219.8199 -2219.8199 0.090698372 0.048148691 0.054654166 0.16929226 -2219.8199 0 572684 -2219.8199 -2219.8199 -0.0095283099 -0.047172378 0.018195208 0.00039224034 -2219.8199 0 Loop time of 2.11476 on 1 procs for 646 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 = -2219.8040169 -2219.81991306 -2219.81991306 Force two-norm initial, final = 7.59395 0.000303868 Force max component initial, final = 7.39747 0.000156069 Final line search alpha, max atom move = 1 0.000156069 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2928 | 1.2928 | 1.2928 | 0.0 | 61.13 Neigh | 0.47093 | 0.47093 | 0.47093 | 0.0 | 22.27 Comm | 0.1298 | 0.1298 | 0.1298 | 0.0 | 6.14 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.020415 | 0.020415 | 0.020415 | 0.0 | 0.97 Other | | 0.2007 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 292 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572684 -2219.5625 -2219.5625 449.24278 -104.32471 86.32552 1365.7275 -2219.5625 0 572700 -2219.5674 -2219.5674 -161.15278 -13.927201 -294.4682 -175.06294 -2219.5674 0 572800 -2219.5683 -2219.5683 -10.492063 -31.847158 19.984071 -19.613101 -2219.5683 0 572900 -2219.5683 -2219.5683 2.9775605 4.2945756 3.2282598 1.4098462 -2219.5683 0 573000 -2219.5683 -2219.5683 -0.71439744 -0.69640804 -0.24210338 -1.2046809 -2219.5683 0 573100 -2219.5683 -2219.5683 0.28210526 0.10909304 0.45005075 0.28717199 -2219.5683 0 573200 -2219.5683 -2219.5683 0.001660959 0.0042625162 -0.001357673 0.0020780338 -2219.5683 0 573300 -2219.5683 -2219.5683 -0.0059874689 -0.0019905674 -0.0075390052 -0.0084328341 -2219.5683 0 573356 -2219.5683 -2219.5683 -0.00096464186 0.010679809 -0.012832994 -0.00074074126 -2219.5683 0 Loop time of 1.92278 on 1 procs for 672 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 = -2219.56248892 -2219.56832956 -2219.56832956 Force two-norm initial, final = 4.61685 5.63855e-05 Force max component initial, final = 4.5184 4.24612e-05 Final line search alpha, max atom move = 1 4.24612e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3459 | 1.3459 | 1.3459 | 0.0 | 70.00 Neigh | 0.25376 | 0.25376 | 0.25376 | 0.0 | 13.20 Comm | 0.094365 | 0.094365 | 0.094365 | 0.0 | 4.91 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.05 Other | | 0.2276 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 198 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573356 -2219.4831 -2219.4831 146.30733 -33.636577 25.723995 446.83456 -2219.4831 0 573400 -2219.4837 -2219.4837 -43.366981 -44.442041 -60.068651 -25.590252 -2219.4837 0 573500 -2219.4838 -2219.4838 -1.120494 -1.8310082 -0.60398109 -0.92649288 -2219.4838 0 573600 -2219.4838 -2219.4838 -0.057979925 0.57528848 -0.56644813 -0.18278012 -2219.4838 0 573700 -2219.4838 -2219.4838 -0.14111317 -0.15930481 -0.055685466 -0.20834924 -2219.4838 0 573800 -2219.4838 -2219.4838 0.043276744 -0.00021896993 -0.027509637 0.15755884 -2219.4838 0 573900 -2219.4838 -2219.4838 0.0025855392 0.0096446161 0.0057118219 -0.0075998203 -2219.4838 0 574000 -2219.4838 -2219.4838 1.3335428e-07 1.0129611e-06 -1.9434981e-06 1.3305999e-06 -2219.4838 0 574100 -2219.4838 -2219.4838 -5.9622131e-07 -1.2957772e-06 -4.9989716e-06 4.506085e-06 -2219.4838 0 574200 -2219.4838 -2219.4838 3.9827805e-08 3.0793745e-08 4.3379608e-08 4.5310064e-08 -2219.4838 0 574274 -2219.4838 -2219.4838 5.1975594e-09 -4.6619491e-09 3.1041666e-09 1.7150461e-08 -2219.4838 0 Loop time of 2.02073 on 1 procs for 918 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 = -2219.4831033 -2219.48375839 -2219.48375839 Force two-norm initial, final = 1.51104 7.04723e-11 Force max component initial, final = 1.47848 5.67473e-11 Final line search alpha, max atom move = 1 5.67473e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5631 | 1.5631 | 1.5631 | 0.0 | 77.35 Neigh | 0.14437 | 0.14437 | 0.14437 | 0.0 | 7.14 Comm | 0.092359 | 0.092359 | 0.092359 | 0.0 | 4.57 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0098641 | 0.0098641 | 0.0098641 | 0.0 | 0.49 Other | | 0.2108 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574274 -2219.5652 -2219.5652 -132.5225 48.042102 -16.851001 -428.75861 -2219.5652 0 574300 -2219.5657 -2219.5657 16.162237 46.812987 19.050534 -17.376811 -2219.5657 0 574400 -2219.5658 -2219.5658 5.53476 -3.988145 11.466461 9.1259635 -2219.5658 0 574500 -2219.5658 -2219.5658 1.3672247 1.7445094 2.2384422 0.11872233 -2219.5658 0 574600 -2219.5658 -2219.5658 0.08733045 0.23350839 0.1781013 -0.14961833 -2219.5658 0 574700 -2219.5658 -2219.5658 0.013890152 0.10482087 -0.22080833 0.15765791 -2219.5658 0 574800 -2219.5658 -2219.5658 0.02657171 -0.053764095 0.070305123 0.063174101 -2219.5658 0 574897 -2219.5658 -2219.5658 -0.031537213 -0.035474998 -0.018272353 -0.040864288 -2219.5658 0 Loop time of 1.84122 on 1 procs for 623 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 = -2219.56524789 -2219.56583384 -2219.56583384 Force two-norm initial, final = 1.45203 0.000195601 Force max component initial, final = 1.41872 0.000135216 Final line search alpha, max atom move = 1 0.000135216 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2169 | 1.2169 | 1.2169 | 0.0 | 66.09 Neigh | 0.41542 | 0.41542 | 0.41542 | 0.0 | 22.56 Comm | 0.096545 | 0.096545 | 0.096545 | 0.0 | 5.24 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.04 Other | | 0.1115 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 246 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574897 -2219.8094 -2219.8094 -399.08744 131.54265 -69.379721 -1259.4253 -2219.8094 0 574900 -2219.8098 -2219.8098 106.27322 -293.7515 -39.822278 652.39344 -2219.8098 0 575000 -2219.8147 -2219.8147 -6.0202901 -7.5255156 -8.7550404 -1.7803144 -2219.8147 0 575100 -2219.8148 -2219.8148 1.7229296 3.2884046 3.4623569 -1.5819728 -2219.8148 0 575200 -2219.8148 -2219.8148 -1.166362 -0.69863116 -1.6922649 -1.1081898 -2219.8148 0 575300 -2219.8148 -2219.8148 -0.013763215 0.053503285 -0.15196911 0.057176179 -2219.8148 0 575375 -2219.8148 -2219.8148 0.059485567 -0.02936057 0.14059784 0.067219429 -2219.8148 0 Loop time of 2.09021 on 1 procs for 478 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 = -2219.80942483 -2219.81479914 -2219.81479914 Force two-norm initial, final = 4.26854 0.000642932 Force max component initial, final = 4.16718 0.000465165 Final line search alpha, max atom move = 1 0.000465165 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1964 | 1.1964 | 1.1964 | 0.0 | 57.24 Neigh | 0.66521 | 0.66521 | 0.66521 | 0.0 | 31.83 Comm | 0.098125 | 0.098125 | 0.098125 | 0.0 | 4.69 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.03 Other | | 0.1298 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 292 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575375 -2220.2173 -2220.2173 -654.18248 227.72694 -114.28684 -2075.9875 -2220.2173 0 575400 -2220.2304 -2220.2304 -17.660971 -61.750807 -90.58941 99.357304 -2220.2304 0 575500 -2220.2319 -2220.2319 5.9432833 168.55181 -57.528789 -93.193171 -2220.2319 0 575600 -2220.2322 -2220.2322 -57.624209 -89.236363 -34.181026 -49.455239 -2220.2322 0 575700 -2220.2322 -2220.2322 -0.67644721 -2.1102347 -1.035535 1.1164281 -2220.2322 0 575800 -2220.2322 -2220.2322 -0.18966171 -1.0974618 -0.27094797 0.79942469 -2220.2322 0 575900 -2220.2322 -2220.2322 -1.0835515 -0.39673849 -1.344378 -1.509538 -2220.2322 0 576000 -2220.2322 -2220.2322 -0.08274213 -0.16275 -0.14434151 0.058865126 -2220.2322 0 576100 -2220.2322 -2220.2322 -0.00093520326 -0.0013365525 -0.0016361977 0.0001671404 -2220.2322 0 576144 -2220.2322 -2220.2322 -0.0020660912 -0.00055743597 -0.0011825594 -0.0044582781 -2220.2322 0 Loop time of 2.58317 on 1 procs for 769 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.21733772 -2220.23224968 -2220.23224968 Force two-norm initial, final = 7.03993 1.54519e-05 Force max component initial, final = 6.8683 1.475e-05 Final line search alpha, max atom move = 1 1.475e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5466 | 1.5466 | 1.5466 | 0.0 | 59.87 Neigh | 0.71456 | 0.71456 | 0.71456 | 0.0 | 27.66 Comm | 0.094475 | 0.094475 | 0.094475 | 0.0 | 3.66 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.03 Other | | 0.2265 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 378 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576144 -2220.7927 -2220.7927 -915.22695 278.67389 -154.44672 -2869.908 -2220.7927 0 576200 -2220.8207 -2220.8207 -16.17963 -27.405928 -14.33722 -6.7957416 -2220.8207 0 576300 -2220.8217 -2220.8217 -5.1867438 12.050194 -17.814536 -9.7958893 -2220.8217 0 576400 -2220.8218 -2220.8218 -2.7457524 15.214531 -8.8518539 -14.599935 -2220.8218 0 576500 -2220.8218 -2220.8218 -0.30496483 -0.33399852 -0.43980772 -0.14108827 -2220.8218 0 576600 -2220.8218 -2220.8218 0.01711306 1.0746551 -0.74879124 -0.27452471 -2220.8218 0 576700 -2220.8218 -2220.8218 0.076788492 0.0428825 0.0077004778 0.1797825 -2220.8218 0 576800 -2220.8218 -2220.8218 0.22457447 0.45948806 0.050484061 0.16375127 -2220.8218 0 576900 -2220.8218 -2220.8218 0.002291367 0.0023567959 0.0029972137 0.0015200914 -2220.8218 0 576927 -2220.8218 -2220.8218 -0.0019136582 -0.0015242192 -0.0021496261 -0.0020671293 -2220.8218 0 Loop time of 3.1635 on 1 procs for 783 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 = -2220.79266987 -2220.82176519 -2220.82176519 Force two-norm initial, final = 9.71935 1.10809e-05 Force max component initial, final = 9.4933 7.10913e-06 Final line search alpha, max atom move = 1 7.10913e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0135 | 2.0135 | 2.0135 | 0.0 | 63.65 Neigh | 0.7415 | 0.7415 | 0.7415 | 0.0 | 23.44 Comm | 0.10544 | 0.10544 | 0.10544 | 0.0 | 3.33 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.03 Other | | 0.3019 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 365 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576927 -2221.5391 -2221.5391 -1180.5357 333.96932 -221.33506 -3654.2414 -2221.5391 0 577000 -2221.5849 -2221.5849 -63.305239 -108.01038 -30.846009 -51.059324 -2221.5849 0 577100 -2221.5869 -2221.5869 -10.1726 7.7106026 -29.265501 -8.9629001 -2221.5869 0 577200 -2221.5869 -2221.5869 -2.8971033 -6.0726896 2.5705405 -5.1891607 -2221.5869 0 577300 -2221.5869 -2221.5869 1.1358952 0.83503727 3.8949886 -1.3223403 -2221.5869 0 577400 -2221.5869 -2221.5869 -0.63500572 -0.56254747 -0.64254641 -0.69992328 -2221.5869 0 577500 -2221.5869 -2221.5869 -0.066331234 -0.06303745 -0.043165482 -0.092790772 -2221.5869 0 577600 -2221.5869 -2221.5869 -0.13438053 -0.12521874 -0.10200041 -0.17592244 -2221.5869 0 577700 -2221.5869 -2221.5869 -0.02090877 -0.08217104 -0.01109247 0.0305372 -2221.5869 0 577734 -2221.5869 -2221.5869 -0.0015983645 -0.0013149662 -0.0011466777 -0.0023334497 -2221.5869 0 Loop time of 2.96084 on 1 procs for 807 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 = -2221.53911658 -2221.5869145 -2221.5869145 Force two-norm initial, final = 12.371 1.5101e-05 Force max component initial, final = 12.0848 7.71692e-06 Final line search alpha, max atom move = 1 7.71692e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0401 | 2.0401 | 2.0401 | 0.0 | 68.90 Neigh | 0.55123 | 0.55123 | 0.55123 | 0.0 | 18.62 Comm | 0.10471 | 0.10471 | 0.10471 | 0.0 | 3.54 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.03 Other | | 0.2637 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 312 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577734 -2222.4581 -2222.4581 -1412.8447 361.33886 -250.69128 -4349.1815 -2222.4581 0 577800 -2222.5249 -2222.5249 -38.910915 -6.8334731 -79.588968 -30.310305 -2222.5249 0 577900 -2222.5279 -2222.5279 -30.768985 -30.271874 9.1438458 -71.178926 -2222.5279 0 578000 -2222.528 -2222.528 -5.6758289 -27.68864 2.3958061 8.2653475 -2222.528 0 578100 -2222.528 -2222.528 -5.0657436 -13.763462 -2.0877275 0.653959 -2222.528 0 578200 -2222.528 -2222.528 -0.12811818 0.16154366 -0.19084937 -0.35504882 -2222.528 0 578300 -2222.528 -2222.528 -0.02443158 -0.018569722 0.0052393894 -0.059964408 -2222.528 0 578400 -2222.528 -2222.528 -0.070875683 -0.07217273 -0.030654325 -0.10979999 -2222.528 0 578500 -2222.528 -2222.528 0.0054074015 0.0031612364 0.066075666 -0.053014697 -2222.528 0 578600 -2222.528 -2222.528 -0.0023934429 -0.00035164859 0.037245343 -0.044074023 -2222.528 0 578700 -2222.528 -2222.528 -0.0031668535 -0.0036621 -0.0019465726 -0.0038918879 -2222.528 0 578800 -2222.528 -2222.528 -0.0003356982 -0.0028999179 -0.0002367429 0.0021295662 -2222.528 0 578846 -2222.528 -2222.528 0.00038291877 0.0024664862 -0.0026314005 0.0013136706 -2222.528 0 Loop time of 4.15755 on 1 procs for 1112 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 = -2222.45806082 -2222.52800799 -2222.52800799 Force two-norm initial, final = 14.7128 1.27102e-05 Force max component initial, final = 14.3786 8.69661e-06 Final line search alpha, max atom move = 1 8.69661e-06 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.762 | 2.762 | 2.762 | 0.0 | 66.43 Neigh | 0.86785 | 0.86785 | 0.86785 | 0.0 | 20.87 Comm | 0.1308 | 0.1308 | 0.1308 | 0.0 | 3.15 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.03 Other | | 0.3952 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 379 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578846 -2223.5444 -2223.5444 -1624.2923 391.726 -290.91938 -4973.6835 -2223.5444 0 578900 -2223.6341 -2223.6341 -5.0345166 -27.348423 30.044881 -17.800008 -2223.6341 0 579000 -2223.6375 -2223.6375 -47.238415 -41.628368 -57.217706 -42.86917 -2223.6375 0 579100 -2223.6377 -2223.6377 2.2523087 13.042947 2.0138288 -8.2998492 -2223.6377 0 579200 -2223.6377 -2223.6377 -3.7471089 8.2775805 -7.028175 -12.490732 -2223.6377 0 579300 -2223.6377 -2223.6377 -2.5273046 -2.7232601 -4.6217863 -0.23686761 -2223.6377 0 579400 -2223.6377 -2223.6377 0.015995919 0.038852655 -0.0097695643 0.018904667 -2223.6377 0 579500 -2223.6377 -2223.6377 0.013674918 -0.0092865277 0.017046141 0.033265141 -2223.6377 0 579564 -2223.6377 -2223.6377 0.0047058688 0.0075230475 -0.0016565766 0.0082511354 -2223.6377 0 Loop time of 2.88479 on 1 procs for 718 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 = -2223.54441324 -2223.63768736 -2223.63768736 Force two-norm initial, final = 16.8207 8.55726e-05 Force max component initial, final = 16.437 2.7269e-05 Final line search alpha, max atom move = 1 2.7269e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8334 | 1.8334 | 1.8334 | 0.0 | 63.55 Neigh | 0.66822 | 0.66822 | 0.66822 | 0.0 | 23.16 Comm | 0.11419 | 0.11419 | 0.11419 | 0.0 | 3.96 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.03 Other | | 0.2679 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 355 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579564 -2224.777 -2224.777 -1826.8833 361.86017 -320.73189 -5521.7783 -2224.777 0 579600 -2224.8803 -2224.8803 -109.77693 -919.49122 444.49836 145.66208 -2224.8803 0 579700 -2224.8917 -2224.8917 44.88213 70.853585 -12.799272 76.592077 -2224.8917 0 579800 -2224.8926 -2224.8926 4.5038884 4.6610039 14.694216 -5.8435546 -2224.8926 0 579900 -2224.8926 -2224.8926 -2.2587898 -1.1873417 -4.8072428 -0.78178487 -2224.8926 0 580000 -2224.8926 -2224.8926 -0.02523382 1.0494077 -0.60368901 -0.52142018 -2224.8926 0 580100 -2224.8926 -2224.8926 -0.031658952 -0.022269931 -0.042807756 -0.029899168 -2224.8926 0 580200 -2224.8926 -2224.8926 -0.15453053 -0.083000204 -0.16306534 -0.21752605 -2224.8926 0 580300 -2224.8926 -2224.8926 0.16609343 0.19276706 0.12432226 0.18119096 -2224.8926 0 580400 -2224.8926 -2224.8926 -0.00018589595 0.0012001375 -0.0006811025 -0.0010767229 -2224.8926 0 580461 -2224.8926 -2224.8926 -0.00036952424 7.139583e-05 -0.0017803802 0.0006004117 -2224.8926 0 Loop time of 3.47708 on 1 procs for 897 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 = -2224.77697298 -2224.89264939 -2224.89264939 Force two-norm initial, final = 18.6495 9.54205e-06 Force max component initial, final = 18.2407 5.87894e-06 Final line search alpha, max atom move = 1 5.87894e-06 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.209 | 2.209 | 2.209 | 0.0 | 63.53 Neigh | 0.79732 | 0.79732 | 0.79732 | 0.0 | 22.93 Comm | 0.12848 | 0.12848 | 0.12848 | 0.0 | 3.69 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.03 Other | | 0.341 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 370 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580461 -2226.1124 -2226.1124 -1870.0353 349.46622 -291.52599 -5668.0463 -2226.1124 0 580500 -2226.2321 -2226.2321 -322.8318 55.227597 -345.10926 -678.61373 -2226.2321 0 580600 -2226.2398 -2226.2398 -12.988573 -10.463 130.98934 -159.49205 -2226.2398 0 580700 -2226.2403 -2226.2403 -60.34471 -86.427775 -51.310883 -43.295471 -2226.2403 0 580800 -2226.2403 -2226.2403 -1.1756978 0.50071632 -0.83152405 -3.1962858 -2226.2403 0 580900 -2226.2404 -2226.2404 -3.1731491 0.014128736 -1.5797047 -7.9538712 -2226.2404 0 581000 -2226.2404 -2226.2404 -0.02062328 0.35306937 -0.16585903 -0.24908018 -2226.2404 0 581100 -2226.2404 -2226.2404 0.064852503 0.1714335 -0.1291982 0.15232221 -2226.2404 0 581116 -2226.2404 -2226.2404 0.07482242 0.027505198 0.13920224 0.057759819 -2226.2404 0 Loop time of 2.92806 on 1 procs for 655 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 = -2226.11244624 -2226.24036199 -2226.24036199 Force two-norm initial, final = 19.1447 0.000582001 Force max component initial, final = 18.7152 0.000459443 Final line search alpha, max atom move = 1 0.000459443 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.679 | 1.679 | 1.679 | 0.0 | 57.34 Neigh | 0.90581 | 0.90581 | 0.90581 | 0.0 | 30.94 Comm | 0.12608 | 0.12608 | 0.12608 | 0.0 | 4.31 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.03 Other | | 0.2162 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 459 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581116 -2227.4609 -2227.4609 -1864.41 234.39104 -251.67286 -5575.9482 -2227.4609 0 581200 -2227.5836 -2227.5836 -291.19925 -236.34879 -185.24246 -452.00651 -2227.5836 0 581300 -2227.585 -2227.585 6.8030165 4.1540103 22.81124 -6.5562005 -2227.585 0 581400 -2227.5852 -2227.5852 0.57309245 -14.140451 8.8950915 6.964637 -2227.5852 0 581500 -2227.5852 -2227.5852 -1.0516177 -3.0040818 3.7675863 -3.9183575 -2227.5852 0 581600 -2227.5852 -2227.5852 1.4410646 0.50538033 1.8453297 1.9724837 -2227.5852 0 581700 -2227.5852 -2227.5852 -1.0366358 2.9797145 -5.0153552 -1.0742669 -2227.5852 0 581800 -2227.5852 -2227.5852 -0.42858422 -0.16584134 -0.40715137 -0.71275996 -2227.5852 0 581900 -2227.5852 -2227.5852 0.44924093 0.37010337 0.47213339 0.50548602 -2227.5852 0 581980 -2227.5852 -2227.5852 0.0010652159 -0.010006021 -0.031171736 0.044373404 -2227.5852 0 Loop time of 2.33309 on 1 procs for 864 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 = -2227.46091836 -2227.58518607 -2227.58518607 Force two-norm initial, final = 18.806 0.000187929 Force max component initial, final = 18.4025 0.000146457 Final line search alpha, max atom move = 1 0.000146457 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3316 | 1.3316 | 1.3316 | 0.0 | 57.08 Neigh | 0.72357 | 0.72357 | 0.72357 | 0.0 | 31.01 Comm | 0.098883 | 0.098883 | 0.098883 | 0.0 | 4.24 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.04 Other | | 0.1778 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 422 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581980 -2228.6782 -2228.6782 -1656.5651 91.049257 -167.12829 -4893.6164 -2228.6782 0 582000 -2228.7599 -2228.7599 -16.271078 436.22158 -439.62321 -45.411608 -2228.7599 0 582100 -2228.7736 -2228.7736 -65.699281 -153.10388 -10.209912 -33.784049 -2228.7736 0 582200 -2228.7742 -2228.7742 -43.637935 -48.484814 -38.994864 -43.434127 -2228.7742 0 582300 -2228.7742 -2228.7742 -2.5867715 -4.4191634 -12.66529 9.3241387 -2228.7742 0 582400 -2228.7742 -2228.7742 0.23888966 0.77800331 -0.9023481 0.84101378 -2228.7742 0 582500 -2228.7742 -2228.7742 0.99761078 1.7669813 0.43947548 0.78637559 -2228.7742 0 582600 -2228.7742 -2228.7742 0.19806448 0.076434553 -0.29205507 0.80981396 -2228.7742 0 582700 -2228.7742 -2228.7742 0.17610425 -0.16949867 0.18557058 0.51224084 -2228.7742 0 582795 -2228.7742 -2228.7742 0.012016679 -0.0018856694 0.020306189 0.017629517 -2228.7742 0 Loop time of 3.08204 on 1 procs for 815 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.67823591 -2228.77423516 -2228.77423516 Force two-norm initial, final = 16.4864 0.000231947 Force max component initial, final = 16.1433 6.69643e-05 Final line search alpha, max atom move = 1 6.69643e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.791 | 1.791 | 1.791 | 0.0 | 58.11 Neigh | 0.91164 | 0.91164 | 0.91164 | 0.0 | 29.58 Comm | 0.087866 | 0.087866 | 0.087866 | 0.0 | 2.85 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.03 Other | | 0.2903 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 475 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582795 -2229.5652 -2229.5652 -1183.3239 -62.985253 -28.779275 -3458.207 -2229.5652 0 582800 -2229.5967 -2229.5967 -170.68457 438.13654 454.8434 -1405.0337 -2229.5967 0 582900 -2229.6118 -2229.6118 86.531242 43.323898 148.06543 68.204403 -2229.6118 0 583000 -2229.6126 -2229.6126 -2.9559568 -23.048094 9.9444465 4.2357766 -2229.6126 0 583100 -2229.6126 -2229.6126 -1.2237097 -1.671092 -0.53938948 -1.4606478 -2229.6126 0 583200 -2229.6126 -2229.6126 0.81433593 -3.3867623 3.8930023 1.9367678 -2229.6126 0 583300 -2229.6126 -2229.6126 0.32264322 1.1780549 -0.13695498 -0.073170247 -2229.6126 0 583400 -2229.6126 -2229.6126 -0.3017985 0.31987948 -0.24159316 -0.98368182 -2229.6126 0 583500 -2229.6126 -2229.6126 0.018275768 0.021410587 0.013335732 0.020080984 -2229.6126 0 583600 -2229.6126 -2229.6126 -0.0065707402 -0.002539011 -0.0097484125 -0.0074247969 -2229.6126 0 583700 -2229.6126 -2229.6126 -4.7234776e-06 -2.6044626e-05 9.2110746e-06 2.6631184e-06 -2229.6126 0 583800 -2229.6126 -2229.6126 -2.7221537e-06 -1.217212e-06 -4.2830145e-06 -2.6662345e-06 -2229.6126 0 583834 -2229.6126 -2229.6126 6.7140762e-08 6.6711782e-07 4.2912757e-08 -5.0860829e-07 -2229.6126 0 Loop time of 3.8511 on 1 procs for 1039 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 = -2229.56516736 -2229.61261108 -2229.61261108 Force two-norm initial, final = 11.6467 3.79732e-09 Force max component initial, final = 11.4037 2.19913e-09 Final line search alpha, max atom move = 1 2.19913e-09 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6254 | 2.6254 | 2.6254 | 0.0 | 68.17 Neigh | 0.85274 | 0.85274 | 0.85274 | 0.0 | 22.14 Comm | 0.12012 | 0.12012 | 0.12012 | 0.0 | 3.12 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.03 Other | | 0.2514 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 412 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583834 -2229.9211 -2229.9211 -469.83674 -269.67989 184.67439 -1324.5047 -2229.9211 0 583900 -2229.9277 -2229.9277 -4.2703077 -3.1978694 -8.7502214 -0.86283224 -2229.9277 0 584000 -2229.9279 -2229.9279 -4.3555643 -6.526348 -7.9537691 1.4134244 -2229.9279 0 584100 -2229.9279 -2229.9279 -2.4033292 0.86292578 -2.4288252 -5.6440882 -2229.9279 0 584200 -2229.9279 -2229.9279 0.41114333 -2.8992478 5.6066732 -1.4739954 -2229.9279 0 584300 -2229.9279 -2229.9279 0.13871493 0.10963147 0.10695605 0.19955726 -2229.9279 0 584400 -2229.9279 -2229.9279 -0.043604578 -0.17588228 -0.1145679 0.15963644 -2229.9279 0 584500 -2229.9279 -2229.9279 -0.081573213 -0.075336667 0.00593835 -0.17532132 -2229.9279 0 584586 -2229.9279 -2229.9279 0.033925528 -0.038570401 0.050572009 0.089774978 -2229.9279 0 Loop time of 2.35561 on 1 procs for 752 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 = -2229.92113003 -2229.92786624 -2229.92786624 Force two-norm initial, final = 4.58854 0.000366038 Force max component initial, final = 4.36654 0.000295971 Final line search alpha, max atom move = 1 0.000295971 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2907 | 1.2907 | 1.2907 | 0.0 | 54.79 Neigh | 0.72228 | 0.72228 | 0.72228 | 0.0 | 30.66 Comm | 0.1286 | 0.1286 | 0.1286 | 0.0 | 5.46 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.013058 | 0.013058 | 0.013058 | 0.0 | 0.55 Other | | 0.2008 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 318 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584586 -2229.6587 -2229.6587 371.51874 -468.57189 427.02899 1156.0991 -2229.6587 0 584600 -2229.6629 -2229.6629 38.375122 -69.748332 108.71626 76.157443 -2229.6629 0 584700 -2229.6638 -2229.6638 -116.37703 -63.951196 -69.351048 -215.82884 -2229.6638 0 584800 -2229.6639 -2229.6639 -0.28160774 -0.72725872 -0.14560275 0.028038235 -2229.6639 0 584900 -2229.6639 -2229.6639 1.9625548 0.98539011 2.9832029 1.9190714 -2229.6639 0 585000 -2229.6639 -2229.6639 0.006205469 -0.05410359 0.0088992837 0.063820714 -2229.6639 0 585100 -2229.6639 -2229.6639 0.022205617 0.013236042 0.039137951 0.014242859 -2229.6639 0 585200 -2229.6639 -2229.6639 -0.0072366602 -0.0033376249 -0.014891802 -0.0034805537 -2229.6639 0 585300 -2229.6639 -2229.6639 9.3238349e-05 0.0016975239 -0.0024673345 0.0010495256 -2229.6639 0 585400 -2229.6639 -2229.6639 0.0011566743 0.0012233625 0.00065848156 0.0015881789 -2229.6639 0 585445 -2229.6639 -2229.6639 -0.00052099259 0.0015694607 -0.0018849752 -0.0012474633 -2229.6639 0 Loop time of 1.87808 on 1 procs for 859 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 = -2229.65873354 -2229.66387798 -2229.66387798 Force two-norm initial, final = 4.42009 9.15414e-06 Force max component initial, final = 3.81098 6.21374e-06 Final line search alpha, max atom move = 1 6.21374e-06 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3176 | 1.3176 | 1.3176 | 0.0 | 70.15 Neigh | 0.30568 | 0.30568 | 0.30568 | 0.0 | 16.28 Comm | 0.077687 | 0.077687 | 0.077687 | 0.0 | 4.14 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.05 Other | | 0.176 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 220 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585445 -2228.8787 -2228.8787 1142.5743 -617.99715 645.41843 3400.3017 -2228.8787 0 585500 -2228.9175 -2228.9175 -238.19249 72.824138 -422.20853 -365.19308 -2228.9175 0 585600 -2228.9194 -2228.9194 -200.18073 -236.49645 -70.322996 -293.72275 -2228.9194 0 585700 -2228.9194 -2228.9194 -0.86549164 -0.15992761 -1.5392094 -0.8973379 -2228.9194 0 585800 -2228.9195 -2228.9195 -11.283446 -2.1645192 -16.747166 -14.938652 -2228.9195 0 585900 -2228.9195 -2228.9195 0.16194263 -0.82617331 1.3435369 -0.031535679 -2228.9195 0 586000 -2228.9195 -2228.9195 0.013530131 -0.053256687 0.052012196 0.041834884 -2228.9195 0 586100 -2228.9195 -2228.9195 0.0040139822 0.0047022313 0.00043063268 0.0069090825 -2228.9195 0 586200 -2228.9195 -2228.9195 -0.0052077542 -0.0081272202 -0.0038931894 -0.0036028531 -2228.9195 0 586300 -2228.9195 -2228.9195 -4.3249624e-06 -9.3055367e-06 -9.3626508e-07 -2.7330855e-06 -2228.9195 0 586372 -2228.9195 -2228.9195 -7.0263773e-08 1.7157023e-07 5.6120211e-07 -9.4356366e-07 -2228.9195 0 Loop time of 3.37913 on 1 procs for 927 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 = -2228.87867475 -2228.91945848 -2228.91945848 Force two-norm initial, final = 11.8253 3.78114e-09 Force max component initial, final = 11.2097 3.11042e-09 Final line search alpha, max atom move = 1 3.11042e-09 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2292 | 2.2292 | 2.2292 | 0.0 | 65.97 Neigh | 0.6616 | 0.6616 | 0.6616 | 0.0 | 19.58 Comm | 0.21747 | 0.21747 | 0.21747 | 0.0 | 6.44 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.03 Other | | 0.2696 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 344 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586372 -2227.7969 -2227.7969 1695.0544 -655.96857 739.92522 5001.2066 -2227.7969 0 586400 -2227.8722 -2227.8722 537.9593 -44.558036 1144.7905 513.64543 -2227.8722 0 586500 -2227.8787 -2227.8787 -16.648673 -0.098362957 -77.325945 27.47829 -2227.8787 0 586600 -2227.8789 -2227.8789 -5.1141376 -3.3599988 -5.7248159 -6.257598 -2227.8789 0 586700 -2227.8789 -2227.8789 -2.1450463 -6.7215054 -0.71505186 1.0014184 -2227.8789 0 586800 -2227.8789 -2227.8789 -0.13226812 0.54390291 -0.15927223 -0.78143502 -2227.8789 0 586900 -2227.8789 -2227.8789 0.30083979 -0.12759769 0.24428301 0.78583405 -2227.8789 0 586993 -2227.8789 -2227.8789 -0.05164232 0.045000328 -0.097801709 -0.10212558 -2227.8789 0 Loop time of 2.58156 on 1 procs for 621 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 = -2227.79686138 -2227.87892541 -2227.87892541 Force two-norm initial, final = 17.1444 0.000645244 Force max component initial, final = 16.491 0.000336726 Final line search alpha, max atom move = 1 0.000336726 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.51 | 1.51 | 1.51 | 0.0 | 58.49 Neigh | 0.69557 | 0.69557 | 0.69557 | 0.0 | 26.94 Comm | 0.1777 | 0.1777 | 0.1777 | 0.0 | 6.88 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.03 Other | | 0.1974 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 354 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586993 -2226.6244 -2226.6244 1863.1842 -747.85325 748.90495 5588.5008 -2226.6244 0 587000 -2226.6938 -2226.6938 186.59146 -260.68385 181.52978 638.92846 -2226.6938 0 587100 -2226.7245 -2226.7245 20.970962 66.359392 120.72038 -124.16688 -2226.7245 0 587200 -2226.7259 -2226.7259 13.792341 30.920185 -14.792731 25.249569 -2226.7259 0 587300 -2226.726 -2226.726 -18.678224 -32.803705 -11.252962 -11.978005 -2226.726 0 587400 -2226.726 -2226.726 0.23610947 0.30403235 0.50748084 -0.10318479 -2226.726 0 587500 -2226.726 -2226.726 -4.2302794 -1.0706246 -8.7657285 -2.8544852 -2226.726 0 587600 -2226.726 -2226.726 0.095736813 0.13826279 -0.001625846 0.15057349 -2226.726 0 587700 -2226.726 -2226.726 -0.0012031373 -0.15238624 0.16494919 -0.01617237 -2226.726 0 587761 -2226.726 -2226.726 -0.1467518 -0.12479358 -0.076134953 -0.23932686 -2226.726 0 Loop time of 3.18668 on 1 procs for 768 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 = -2226.62440885 -2226.72599837 -2226.72599837 Force two-norm initial, final = 19.139 0.000936881 Force max component initial, final = 18.4338 0.000789373 Final line search alpha, max atom move = 1 0.000789373 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9223 | 1.9223 | 1.9223 | 0.0 | 60.32 Neigh | 0.76595 | 0.76595 | 0.76595 | 0.0 | 24.04 Comm | 0.16863 | 0.16863 | 0.16863 | 0.0 | 5.29 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0092568 | 0.0092568 | 0.0092568 | 0.0 | 0.29 Other | | 0.3203 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 392 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587761 -2225.4945 -2225.4945 1866.1869 -699.74533 699.35385 5598.9523 -2225.4945 0 587800 -2225.5873 -2225.5873 -843.48559 -1368.9792 -574.59127 -586.8863 -2225.5873 0 587900 -2225.5945 -2225.5945 -215.92516 -91.960185 -441.25491 -114.56039 -2225.5945 0 588000 -2225.5948 -2225.5948 -7.3320603 13.630612 -19.960179 -15.666614 -2225.5948 0 588100 -2225.5948 -2225.5948 -0.24973765 2.3887849 4.3581999 -7.4961978 -2225.5948 0 588200 -2225.5948 -2225.5948 -0.017208327 -0.045032001 -0.066854938 0.060261958 -2225.5948 0 588300 -2225.5948 -2225.5948 -0.078535777 -0.041035227 -0.091532216 -0.10303989 -2225.5948 0 588400 -2225.5948 -2225.5948 0.034677106 0.043284689 0.027897655 0.032848973 -2225.5948 0 588491 -2225.5948 -2225.5948 0.00045315588 -0.0047986439 0.0059679567 0.00019015476 -2225.5948 0 Loop time of 2.28179 on 1 procs for 730 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 = -2225.49447307 -2225.59479301 -2225.59479301 Force two-norm initial, final = 19.1308 2.54462e-05 Force max component initial, final = 18.4752 1.96994e-05 Final line search alpha, max atom move = 1 1.96994e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5899 | 1.5899 | 1.5899 | 0.0 | 69.68 Neigh | 0.39032 | 0.39032 | 0.39032 | 0.0 | 17.11 Comm | 0.093567 | 0.093567 | 0.093567 | 0.0 | 4.10 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.04 Other | | 0.2069 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 302 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588491 -2224.4844 -2224.4844 1713.4187 -630.54935 613.00301 5157.8026 -2224.4844 0 588500 -2224.5418 -2224.5418 452.3122 957.21653 547.02851 -147.30844 -2224.5418 0 588600 -2224.5674 -2224.5674 283.09336 461.16332 175.73053 212.38623 -2224.5674 0 588700 -2224.5683 -2224.5683 -78.559213 -90.734083 -93.024766 -51.918791 -2224.5683 0 588800 -2224.5684 -2224.5684 0.11937982 1.7917946 -2.4848835 1.0512284 -2224.5684 0 588900 -2224.5684 -2224.5684 -1.3854221 -2.5088352 -6.4767252 4.8292941 -2224.5684 0 589000 -2224.5684 -2224.5684 0.9482826 1.5848938 2.4683271 -1.2083731 -2224.5684 0 589100 -2224.5684 -2224.5684 -0.042828633 0.16602646 -0.097966609 -0.19654575 -2224.5684 0 589200 -2224.5684 -2224.5684 0.0079887962 -0.28372131 0.37468161 -0.066993911 -2224.5684 0 589300 -2224.5684 -2224.5684 0.00096666447 0.0013945877 -0.0049936485 0.0064990542 -2224.5684 0 589375 -2224.5684 -2224.5684 -0.00050811451 -0.00019789868 -0.0011878168 -0.00013862803 -2224.5684 0 Loop time of 3.42034 on 1 procs for 884 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 = -2224.48441046 -2224.56835943 -2224.56835943 Force two-norm initial, final = 17.604 4.85974e-06 Force max component initial, final = 17.0262 3.92229e-06 Final line search alpha, max atom move = 1 3.92229e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2697 | 2.2697 | 2.2697 | 0.0 | 66.36 Neigh | 0.79539 | 0.79539 | 0.79539 | 0.0 | 23.25 Comm | 0.10608 | 0.10608 | 0.10608 | 0.0 | 3.10 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.03 Other | | 0.2479 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 396 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589375 -2223.6267 -2223.6267 1474.5879 -537.47081 506.50347 4454.731 -2223.6267 0 589400 -2223.6828 -2223.6828 26.491662 -0.14721409 -13.663939 93.28614 -2223.6828 0 589500 -2223.6888 -2223.6888 -111.31483 -353.36201 -233.90624 253.32375 -2223.6888 0 589600 -2223.6892 -2223.6892 -21.120322 -32.229032 -28.882518 -2.249415 -2223.6892 0 589700 -2223.6892 -2223.6892 0.71417594 0.67014605 0.82331419 0.64906756 -2223.6892 0 589800 -2223.6892 -2223.6892 1.7001743 -2.3495467 9.2485852 -1.7985156 -2223.6892 0 589900 -2223.6893 -2223.6893 1.1835049 1.2958183 1.2993379 0.95535833 -2223.6893 0 590000 -2223.6893 -2223.6893 0.017798397 -0.29459748 -1.2091619 1.5571546 -2223.6893 0 590100 -2223.6893 -2223.6893 -0.18085492 -0.38058504 -0.16016452 -0.0018151904 -2223.6893 0 590200 -2223.6893 -2223.6893 0.021205349 0.034082226 0.012265673 0.017268147 -2223.6893 0 590280 -2223.6893 -2223.6893 0.00018359896 0.0004393161 -7.8820568e-05 0.00019030134 -2223.6893 0 Loop time of 3.15348 on 1 procs for 905 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 = -2223.62666641 -2223.68925106 -2223.68925106 Force two-norm initial, final = 15.1923 2.54769e-06 Force max component initial, final = 14.7107 1.45129e-06 Final line search alpha, max atom move = 1 1.45129e-06 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9797 | 1.9797 | 1.9797 | 0.0 | 62.78 Neigh | 0.80897 | 0.80897 | 0.80897 | 0.0 | 25.65 Comm | 0.092188 | 0.092188 | 0.092188 | 0.0 | 2.92 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.03 Other | | 0.2714 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 389 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590280 -2222.9373 -2222.9373 1190.6915 -438.98688 402.73533 3608.3262 -2222.9373 0 590300 -2222.9727 -2222.9727 -106.36549 -48.967709 -328.59485 58.466093 -2222.9727 0 590400 -2222.9781 -2222.9781 59.058531 -54.930795 -52.966928 285.07332 -2222.9781 0 590500 -2222.9787 -2222.9787 8.7757093 21.600199 -16.959348 21.686277 -2222.9787 0 590600 -2222.9787 -2222.9787 5.2687529 6.4446979 1.385597 7.9759638 -2222.9787 0 590700 -2222.9787 -2222.9787 0.16032492 -0.073193303 0.40908099 0.14508708 -2222.9787 0 590800 -2222.9787 -2222.9787 0.061869001 -0.41317266 -0.34496647 0.94374613 -2222.9787 0 590900 -2222.9787 -2222.9787 -0.40809056 -0.27413784 -0.48201827 -0.46811557 -2222.9787 0 591000 -2222.9787 -2222.9787 -0.046256522 0.011769509 0.0062415245 -0.1567806 -2222.9787 0 591100 -2222.9787 -2222.9787 0.0039931136 0.020585931 0.015773538 -0.024380128 -2222.9787 0 591200 -2222.9787 -2222.9787 -0.0015488075 -0.023685037 0.01242939 0.0066092254 -2222.9787 0 591290 -2222.9787 -2222.9787 -8.0075067e-06 -7.3661255e-05 7.9302687e-05 -2.9663952e-05 -2222.9787 0 Loop time of 3.20805 on 1 procs for 1010 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.93732552 -2222.97871897 -2222.97871897 Force two-norm initial, final = 12.3051 1.0419e-06 Force max component initial, final = 11.9195 2.62027e-07 Final line search alpha, max atom move = 1 2.62027e-07 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1561 | 2.1561 | 2.1561 | 0.0 | 67.21 Neigh | 0.6205 | 0.6205 | 0.6205 | 0.0 | 19.34 Comm | 0.14972 | 0.14972 | 0.14972 | 0.0 | 4.67 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.04 Other | | 0.2804 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 336 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591290 -2222.4201 -2222.4201 887.51616 -343.00077 294.85212 2710.6971 -2222.4201 0 591300 -2222.4371 -2222.4371 -597.41276 -819.37918 -1598.7969 625.93776 -2222.4371 0 591400 -2222.4434 -2222.4434 -1.340061 103.64348 -26.747703 -80.915963 -2222.4434 0 591500 -2222.4437 -2222.4437 -2.9661999 -1.0676422 -0.42082928 -7.4101281 -2222.4437 0 591600 -2222.4437 -2222.4437 -2.2109223 -0.56231793 -14.905646 8.8351969 -2222.4437 0 591700 -2222.4437 -2222.4437 -1.0874833 -0.74417009 -1.700475 -0.81780488 -2222.4437 0 591800 -2222.4437 -2222.4437 -0.022413203 -0.85262681 -1.2512268 2.036614 -2222.4437 0 591900 -2222.4437 -2222.4437 -0.009065786 -0.00050805678 -0.013209647 -0.013479655 -2222.4437 0 591906 -2222.4437 -2222.4437 -0.001345346 -0.002803503 -0.00099382188 -0.00023871309 -2222.4437 0 Loop time of 2.27741 on 1 procs for 616 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 = -2222.42006363 -2222.44366482 -2222.44366482 Force two-norm initial, final = 9.24666 1.52069e-05 Force max component initial, final = 8.95675 9.26556e-06 Final line search alpha, max atom move = 1 9.26556e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.467 | 1.467 | 1.467 | 0.0 | 64.41 Neigh | 0.51986 | 0.51986 | 0.51986 | 0.0 | 22.83 Comm | 0.10071 | 0.10071 | 0.10071 | 0.0 | 4.42 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.03 Other | | 0.1889 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 296 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591906 -2222.0771 -2222.0771 608.96809 -249.22147 207.2917 1868.8341 -2222.0771 0 592000 -2222.0878 -2222.0878 -63.988905 -111.73708 -72.167393 -8.0622395 -2222.0878 0 592100 -2222.0878 -2222.0878 24.055325 36.190306 8.4193569 27.556311 -2222.0878 0 592200 -2222.0878 -2222.0878 -2.9122393 -0.75613428 -4.7220644 -3.2585191 -2222.0878 0 592300 -2222.0878 -2222.0878 -2.0571386 -2.6862119 -2.4062123 -1.0789916 -2222.0878 0 592400 -2222.0878 -2222.0878 -0.76875052 -1.2778902 -0.72689679 -0.30146462 -2222.0878 0 592500 -2222.0878 -2222.0878 0.00085111931 -0.026448277 0.014574679 0.014426956 -2222.0878 0 592600 -2222.0878 -2222.0878 -0.00044224918 -0.00033588215 -0.0009369325 -5.3932885e-05 -2222.0878 0 592612 -2222.0878 -2222.0878 0.0012252343 0.0010949679 0.0014006304 0.0011801045 -2222.0878 0 Loop time of 2.72404 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 = energy tolerance Energy initial, next-to-last, final = -2222.07707159 -2222.0878324 -2222.0878324 Force two-norm initial, final = 6.37394 7.36299e-06 Force max component initial, final = 6.17632 4.62955e-06 Final line search alpha, max atom move = 1 4.62955e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7297 | 1.7297 | 1.7297 | 0.0 | 63.50 Neigh | 0.68295 | 0.68295 | 0.68295 | 0.0 | 25.07 Comm | 0.11503 | 0.11503 | 0.11503 | 0.0 | 4.22 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.03 Other | | 0.1953 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 314 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592612 -2221.9076 -2221.9076 301.85299 -77.993404 83.855415 899.69695 -2221.9076 0 592700 -2221.9102 -2221.9102 36.443539 54.382675 27.631149 27.316793 -2221.9102 0 592800 -2221.9103 -2221.9103 1.4601021 -2.5925045 -2.9207814 9.893592 -2221.9103 0 592900 -2221.9103 -2221.9103 -4.365099 -3.486892 -7.0167982 -2.5916067 -2221.9103 0 593000 -2221.9103 -2221.9103 -0.062781828 -0.27281658 0.19491939 -0.11044829 -2221.9103 0 593100 -2221.9103 -2221.9103 -0.023589176 -0.039166782 -0.0044224493 -0.027178297 -2221.9103 0 593200 -2221.9103 -2221.9103 -0.08945758 -0.20397179 0.027793597 -0.092194551 -2221.9103 0 593276 -2221.9103 -2221.9103 -0.0040076824 0.0069428579 -0.010644901 -0.0083210041 -2221.9103 0 Loop time of 2.24652 on 1 procs for 664 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 = -2221.9076241 -2221.91030779 -2221.91030779 Force two-norm initial, final = 3.05186 5.44293e-05 Force max component initial, final = 2.97384 3.51878e-05 Final line search alpha, max atom move = 1 3.51878e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6847 | 1.6847 | 1.6847 | 0.0 | 74.99 Neigh | 0.33286 | 0.33286 | 0.33286 | 0.0 | 14.82 Comm | 0.066822 | 0.066822 | 0.066822 | 0.0 | 2.97 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.03 Other | | 0.1613 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 164 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593276 -2221.9101 -2221.9101 -25.446058 -20.658575 -30.427045 -25.252555 -2221.9101 0 593300 -2221.9101 -2221.9101 -0.51269758 0.75136713 -1.1830186 -1.1064413 -2221.9101 0 593400 -2221.9101 -2221.9101 0.036360633 -0.015805439 0.074686504 0.050200835 -2221.9101 0 593500 -2221.9101 -2221.9101 -0.042680443 -0.058129712 -0.032149058 -0.037762558 -2221.9101 0 593533 -2221.9101 -2221.9101 0.0010689519 0.002774739 0.0018614631 -0.0014293464 -2221.9101 0 Loop time of 0.819726 on 1 procs for 257 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 = -2221.91007522 -2221.91007596 -2221.91007596 Force two-norm initial, final = 0.147534 2.52975e-05 Force max component initial, final = 0.10058 9.17221e-06 Final line search alpha, max atom move = 1 9.17221e-06 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64519 | 0.64519 | 0.64519 | 0.0 | 78.71 Neigh | 0.056772 | 0.056772 | 0.056772 | 0.0 | 6.93 Comm | 0.015688 | 0.015688 | 0.015688 | 0.0 | 1.91 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.04 Other | | 0.1017 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593533 -2222.0854 -2222.0854 -285.67656 126.39181 -108.24758 -875.17391 -2222.0854 0 593600 -2222.0878 -2222.0878 2.566001 24.108053 -17.510247 1.1001977 -2222.0878 0 593700 -2222.0879 -2222.0879 -1.8726947 -2.7223289 6.7661076 -9.6618627 -2222.0879 0 593800 -2222.0879 -2222.0879 0.50152873 1.0108183 2.8181316 -2.3243637 -2222.0879 0 593890 -2222.0879 -2222.0879 -0.10624792 0.083604817 -0.28941247 -0.11293612 -2222.0879 0 Loop time of 1.07538 on 1 procs for 357 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 = -2222.08537704 -2222.0879194 -2222.0879194 Force two-norm initial, final = 2.99498 0.00112131 Force max component initial, final = 2.89298 0.000956625 Final line search alpha, max atom move = 1 0.000956625 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65807 | 0.65807 | 0.65807 | 0.0 | 61.19 Neigh | 0.27733 | 0.27733 | 0.27733 | 0.0 | 25.79 Comm | 0.041813 | 0.041813 | 0.041813 | 0.0 | 3.89 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.04 Other | | 0.09769 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 178 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593890 -2222.4336 -2222.4336 -570.33094 224.81697 -186.63162 -1749.1782 -2222.4336 0 593900 -2222.4417 -2222.4417 -96.411445 238.98418 -409.14365 -119.07487 -2222.4417 0 594000 -2222.4436 -2222.4436 -3.0918637 -2.3926395 -2.5964611 -4.2864906 -2222.4436 0 594100 -2222.4437 -2222.4437 -0.93997615 -1.0255687 -0.75740456 -1.0369552 -2222.4437 0 594200 -2222.4437 -2222.4437 0.67501695 -1.1288357 -0.19228299 3.3461695 -2222.4437 0 594300 -2222.4437 -2222.4437 0.11338372 0.19674883 0.035984391 0.10741795 -2222.4437 0 594400 -2222.4437 -2222.4437 -0.13111234 -0.032593955 -0.076286796 -0.28445626 -2222.4437 0 594500 -2222.4437 -2222.4437 0.027990646 0.13519552 -0.14134609 0.090122506 -2222.4437 0 594600 -2222.4437 -2222.4437 -0.0053631905 -0.00038224728 -0.024619608 0.0089122843 -2222.4437 0 594700 -2222.4437 -2222.4437 0.0051846283 0.0059779683 0.0061074161 0.0034685006 -2222.4437 0 594800 -2222.4437 -2222.4437 -0.0021664304 0.0003638285 -0.00010939453 -0.0067537251 -2222.4437 0 594861 -2222.4437 -2222.4437 9.5377109e-05 0.0001434357 -0.00077192553 0.00091462115 -2222.4437 0 Loop time of 3.47513 on 1 procs for 971 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 = -2222.43356167 -2222.4437313 -2222.4437313 Force two-norm initial, final = 5.9607 4.3999e-06 Force max component initial, final = 5.78169 3.02318e-06 Final line search alpha, max atom move = 1 3.02318e-06 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4845 | 2.4845 | 2.4845 | 0.0 | 71.49 Neigh | 0.52757 | 0.52757 | 0.52757 | 0.0 | 15.18 Comm | 0.10629 | 0.10629 | 0.10629 | 0.0 | 3.06 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.03 Other | | 0.3553 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 290 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594861 -2222.9553 -2222.9553 -817.86171 310.0619 -267.09158 -2496.5555 -2222.9553 0 594900 -2222.9756 -2222.9756 166.6735 315.69763 -83.011458 267.33433 -2222.9756 0 595000 -2222.9774 -2222.9774 25.255346 -20.841556 -45.660276 142.26787 -2222.9774 0 595100 -2222.9774 -2222.9774 4.8997161 -5.4907128 1.5564969 18.633364 -2222.9774 0 595200 -2222.9774 -2222.9774 -0.3130689 -0.45924591 -0.27870327 -0.20125751 -2222.9774 0 595300 -2222.9774 -2222.9774 0.32290008 0.38273899 0.6511577 -0.065196447 -2222.9774 0 595400 -2222.9774 -2222.9774 1.4524408 0.32775643 1.5476761 2.4818898 -2222.9774 0 595500 -2222.9774 -2222.9774 0.053802663 0.076227067 0.04133046 0.043850462 -2222.9774 0 595600 -2222.9774 -2222.9774 0.0020116818 0.0041238378 0.00060088072 0.0013103267 -2222.9774 0 595700 -2222.9774 -2222.9774 3.8458276e-07 2.8072262e-05 1.0285891e-05 -3.7204404e-05 -2222.9774 0 595800 -2222.9774 -2222.9774 -2.9022057e-07 -1.2052692e-06 9.8414525e-06 -9.506845e-06 -2222.9774 0 595900 -2222.9774 -2222.9774 2.8094145e-08 -1.3925136e-06 -1.5088679e-07 1.6276828e-06 -2222.9774 0 596000 -2222.9774 -2222.9774 9.8242957e-09 -1.4546049e-08 -6.0534251e-09 5.0072361e-08 -2222.9774 0 596017 -2222.9774 -2222.9774 -2.6005367e-09 -6.2877684e-09 -1.2973731e-08 1.1459889e-08 -2222.9774 0 Loop time of 3.72497 on 1 procs for 1156 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.95526619 -2222.97740801 -2222.97740801 Force two-norm initial, final = 8.5121 1.46562e-10 Force max component initial, final = 8.25089 4.2869e-11 Final line search alpha, max atom move = 1 4.2869e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6097 | 2.6097 | 2.6097 | 0.0 | 70.06 Neigh | 0.65612 | 0.65612 | 0.65612 | 0.0 | 17.61 Comm | 0.12044 | 0.12044 | 0.12044 | 0.0 | 3.23 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.04 Other | | 0.3371 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 313 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596017 -2223.6486 -2223.6486 -1084.1757 366.20266 -363.15941 -3255.5705 -2223.6486 0 596100 -2223.6851 -2223.6851 9.5062025 -3.120739 181.72108 -150.08173 -2223.6851 0 596200 -2223.6869 -2223.6869 -114.4505 -96.230953 -133.893 -113.22754 -2223.6869 0 596300 -2223.687 -2223.687 0.61764865 0.76801631 0.91191554 0.17301411 -2223.687 0 596400 -2223.687 -2223.687 0.038087754 0.18012178 -0.45311645 0.38725793 -2223.687 0 596500 -2223.687 -2223.687 0.16576898 0.04770045 0.15307856 0.29652793 -2223.687 0 596600 -2223.687 -2223.687 0.066571407 0.023568459 0.079154936 0.096990825 -2223.687 0 596655 -2223.687 -2223.687 0.0039035715 0.025614747 -0.043839785 0.029935752 -2223.687 0 Loop time of 1.84163 on 1 procs for 638 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 = -2223.64862222 -2223.68701506 -2223.68701506 Force two-norm initial, final = 11.0901 0.000249497 Force max component initial, final = 10.7572 0.000144822 Final line search alpha, max atom move = 1 0.000144822 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1897 | 1.1897 | 1.1897 | 0.0 | 64.60 Neigh | 0.49001 | 0.49001 | 0.49001 | 0.0 | 26.61 Comm | 0.05157 | 0.05157 | 0.05157 | 0.0 | 2.80 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.04 Other | | 0.1096 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 318 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596655 -2224.5085 -2224.5085 -1274.2603 489.07771 -414.33848 -3897.5201 -2224.5085 0 596700 -2224.5619 -2224.5619 -132.90436 -86.498063 53.146949 -365.36198 -2224.5619 0 596800 -2224.5651 -2224.5651 2.3067295 -32.780188 -3.0832546 42.783631 -2224.5651 0 596900 -2224.5653 -2224.5653 2.8912191 -2.7996489 6.8731917 4.6001147 -2224.5653 0 597000 -2224.5653 -2224.5653 -5.6585302 -2.349722 -9.0638413 -5.5620274 -2224.5653 0 597100 -2224.5653 -2224.5653 0.24153843 0.63339661 -0.25611183 0.34733051 -2224.5653 0 597200 -2224.5653 -2224.5653 0.31508354 0.025528936 0.83717923 0.082542455 -2224.5653 0 597300 -2224.5653 -2224.5653 0.011543875 -0.22526705 0.13534055 0.12455812 -2224.5653 0 597400 -2224.5653 -2224.5653 0.003556547 -0.0076118007 0.016688684 0.0015927576 -2224.5653 0 597431 -2224.5653 -2224.5653 1.1506831e-05 -0.001132459 0.00084298252 0.00032399693 -2224.5653 0 Loop time of 3.02241 on 1 procs for 776 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 = -2224.50848463 -2224.56530489 -2224.56530489 Force two-norm initial, final = 13.2923 5.52914e-05 Force max component initial, final = 12.8748 1.36296e-05 Final line search alpha, max atom move = 1 1.36296e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9534 | 1.9534 | 1.9534 | 0.0 | 64.63 Neigh | 0.73603 | 0.73603 | 0.73603 | 0.0 | 24.35 Comm | 0.1077 | 0.1077 | 0.1077 | 0.0 | 3.56 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.03 Other | | 0.2241 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 368 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597431 -2225.5158 -2225.5158 -1474.384 540.15927 -500.57929 -4462.7321 -2225.5158 0 597500 -2225.5893 -2225.5893 172.11745 239.61019 375.91965 -99.177498 -2225.5893 0 597600 -2225.5913 -2225.5913 45.78216 39.926332 30.506317 66.913832 -2225.5913 0 597700 -2225.5914 -2225.5914 25.879991 32.450234 24.290979 20.898759 -2225.5914 0 597800 -2225.5914 -2225.5914 0.14657916 -0.88505024 4.7600531 -3.4352654 -2225.5914 0 597900 -2225.5914 -2225.5914 0.40777318 1.3729218 0.19742184 -0.34702407 -2225.5914 0 598000 -2225.5914 -2225.5914 -0.05362435 -0.060961862 -0.046982703 -0.052928485 -2225.5914 0 598100 -2225.5914 -2225.5914 0.011060008 0.030975574 0.037728735 -0.035524284 -2225.5914 0 598200 -2225.5914 -2225.5914 -4.0056242e-05 -0.00036844936 -9.5655584e-05 0.00034393622 -2225.5914 0 598236 -2225.5914 -2225.5914 -0.00022967747 -0.0040412024 0.0031797429 0.00017242714 -2225.5914 0 Loop time of 3.36794 on 1 procs for 805 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 = -2225.51576049 -2225.59144013 -2225.59144013 Force two-norm initial, final = 15.2189 1.70049e-05 Force max component initial, final = 14.7372 1.33393e-05 Final line search alpha, max atom move = 1 1.33393e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8772 | 1.8772 | 1.8772 | 0.0 | 55.74 Neigh | 0.9428 | 0.9428 | 0.9428 | 0.0 | 27.99 Comm | 0.17862 | 0.17862 | 0.17862 | 0.0 | 5.30 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.016662 | 0.016662 | 0.016662 | 0.0 | 0.49 Other | | 0.3524 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 403 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598236 -2226.6321 -2226.6321 -1630.3655 563.65927 -587.79431 -4866.9614 -2226.6321 0 598300 -2226.7186 -2226.7186 -7.4940917 50.320829 116.17135 -188.97445 -2226.7186 0 598400 -2226.7224 -2226.7224 1.2456137 62.610188 -20.989972 -37.883375 -2226.7224 0 598500 -2226.7225 -2226.7225 -7.6532905 -8.0449325 -2.1851725 -12.729767 -2226.7225 0 598600 -2226.7225 -2226.7225 -1.4306948 -3.5081829 -0.59134008 -0.19256149 -2226.7225 0 598700 -2226.7225 -2226.7225 -4.0412339 -1.5445186 -6.9511009 -3.6280823 -2226.7225 0 598800 -2226.7225 -2226.7225 -1.0168571 -0.070223645 -1.9593532 -1.0209945 -2226.7225 0 598900 -2226.7225 -2226.7225 -0.0095973241 -0.14363138 -0.2481483 0.3629877 -2226.7225 0 599000 -2226.7225 -2226.7225 0.0078389359 0.024129773 0.012830034 -0.013442999 -2226.7225 0 599065 -2226.7225 -2226.7225 -0.050263919 0.040074419 -0.17680829 -0.014057882 -2226.7225 0 Loop time of 2.67894 on 1 procs for 829 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 = -2226.63213632 -2226.72250631 -2226.72250631 Force two-norm initial, final = 16.5964 0.000781843 Force max component initial, final = 16.0663 0.000583466 Final line search alpha, max atom move = 1 0.000583466 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.614 | 1.614 | 1.614 | 0.0 | 60.25 Neigh | 0.68915 | 0.68915 | 0.68915 | 0.0 | 25.72 Comm | 0.10602 | 0.10602 | 0.10602 | 0.0 | 3.96 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.03 Other | | 0.2687 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 458 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599065 -2227.785 -2227.785 -1622.3831 591.28306 -632.05913 -4826.3732 -2227.785 0 599100 -2227.8688 -2227.8688 1.1454549 277.52848 49.232214 -323.32433 -2227.8688 0 599200 -2227.8762 -2227.8762 31.812124 3.7508728 19.428756 72.256744 -2227.8762 0 599300 -2227.8767 -2227.8767 43.39273 107.11928 -7.1679235 30.226837 -2227.8767 0 599400 -2227.8767 -2227.8767 6.5175284 11.954771 8.3545104 -0.75669575 -2227.8767 0 599500 -2227.8767 -2227.8767 0.055967623 5.707812 -4.8276752 -0.71223387 -2227.8767 0 599600 -2227.8767 -2227.8767 1.5632374 1.928722 -0.39477305 3.1557631 -2227.8767 0 599700 -2227.8767 -2227.8767 -1.4071816 -1.2176865 -1.4373331 -1.5665251 -2227.8767 0 599800 -2227.8767 -2227.8767 -0.057873828 0.18211733 0.084574503 -0.44031332 -2227.8767 0 599887 -2227.8767 -2227.8767 0.0012442851 0.012137068 -0.0062551234 -0.0021490894 -2227.8767 0 Loop time of 3.10343 on 1 procs for 822 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 = -2227.78500845 -2227.87671691 -2227.87671691 Force two-norm initial, final = 16.4968 5.68168e-05 Force max component initial, final = 15.926 4.00289e-05 Final line search alpha, max atom move = 1 4.00289e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8469 | 1.8469 | 1.8469 | 0.0 | 59.51 Neigh | 0.84707 | 0.84707 | 0.84707 | 0.0 | 27.29 Comm | 0.13649 | 0.13649 | 0.13649 | 0.0 | 4.40 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.03 Other | | 0.2719 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 Neighbor list builds = 450 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599887 -2228.8446 -2228.8446 -1471.6468 570.08034 -651.2782 -4333.7425 -2228.8446 0 599900 -2228.9055 -2228.9055 -38.010008 22.220094 22.763882 -159.014 -2228.9055 0 600000 -2228.9192 -2228.9192 -8.3595029 -0.17530115 -9.7801334 -15.123074 -2228.9192 0 600100 -2228.9194 -2228.9194 -2.7272725 -0.60483113 2.0885213 -9.6655077 -2228.9194 0 600200 -2228.9194 -2228.9194 -3.3889349 -4.0621842 -3.3591148 -2.7455058 -2228.9194 0 600300 -2228.9194 -2228.9194 -9.1231428 -19.732355 -1.9390827 -5.6979905 -2228.9194 0 600400 -2228.9194 -2228.9194 -0.95515158 -2.9847107 1.7690876 -1.6498316 -2228.9194 0 600500 -2228.9194 -2228.9194 -0.041717084 0.032252425 1.5072684 -1.6646721 -2228.9194 0 600600 -2228.9194 -2228.9194 0.056878454 0.12396777 0.02011837 0.02654922 -2228.9194 0 600606 -2228.9194 -2228.9194 -0.0050050224 -0.0037941843 0.010256889 -0.021477771 -2228.9194 0 Loop time of 2.79143 on 1 procs for 719 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 = -2228.84457083 -2228.91939324 -2228.91939324 Force two-norm initial, final = 14.8664 0.000133638 Force max component initial, final = 14.295 7.085e-05 Final line search alpha, max atom move = 1 7.085e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6462 | 1.6462 | 1.6462 | 0.0 | 58.97 Neigh | 0.7744 | 0.7744 | 0.7744 | 0.0 | 27.74 Comm | 0.14156 | 0.14156 | 0.14156 | 0.0 | 5.07 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.03 Other | | 0.2283 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 Neighbor list builds = 472 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600606 -2229.6301 -2229.6301 -1069.9656 511.57668 -583.9278 -3137.5456 -2229.6301 0 600700 -2229.668 -2229.668 30.955661 3.8019685 130.61443 -41.549414 -2229.668 0 600800 -2229.6691 -2229.6691 -11.217251 -10.194239 -1.4650161 -21.992498 -2229.6691 0 600900 -2229.6691 -2229.6691 1.8493171 11.733054 -0.44992582 -5.7351772 -2229.6691 0 601000 -2229.6691 -2229.6691 -0.7368464 -0.88956343 -1.1176364 -0.20333941 -2229.6691 0 601100 -2229.6691 -2229.6691 0.48536991 -3.627568 0.79238817 4.2912895 -2229.6691 0 601200 -2229.6691 -2229.6691 -0.20205689 -0.74663983 -0.042831804 0.18330095 -2229.6691 0 601252 -2229.6691 -2229.6691 -0.025102853 -0.13572736 0.096318524 -0.035899725 -2229.6691 0 Loop time of 2.45809 on 1 procs for 646 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 = -2229.63014915 -2229.66909165 -2229.66909165 Force two-norm initial, final = 10.8697 0.000663626 Force max component initial, final = 10.3458 0.000447381 Final line search alpha, max atom move = 1 0.000447381 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5054 | 1.5054 | 1.5054 | 0.0 | 61.24 Neigh | 0.70445 | 0.70445 | 0.70445 | 0.0 | 28.66 Comm | 0.074394 | 0.074394 | 0.074394 | 0.0 | 3.03 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.03 Other | | 0.173 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48570 ave 48570 max 48570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48570 Ave neighs/atom = 418.707 Neighbor list builds = 380 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601252 -2229.9336 -2229.9336 -375.28884 445.24948 -421.86109 -1149.2549 -2229.9336 0 601300 -2229.9386 -2229.9386 107.37586 -12.821804 169.44254 165.50684 -2229.9386 0 601400 -2229.9389 -2229.9389 -0.87072412 24.620718 15.650213 -42.883104 -2229.9389 0 601500 -2229.9389 -2229.9389 2.2931539 3.0455926 2.5308871 1.3029821 -2229.9389 0 601600 -2229.9389 -2229.9389 -0.83495238 -1.0877551 -1.2195851 -0.19751696 -2229.9389 0 601700 -2229.9389 -2229.9389 -0.21778438 -0.24925213 -0.071798256 -0.33230275 -2229.9389 0 601800 -2229.9389 -2229.9389 -0.26276292 0.073606529 -0.43724302 -0.42465227 -2229.9389 0 601900 -2229.9389 -2229.9389 -0.34674389 0.19618718 -0.59090942 -0.64550942 -2229.9389 0 602000 -2229.9389 -2229.9389 -1.1517006 -1.7744051 -0.26070931 -1.4199873 -2229.9389 0 602064 -2229.9389 -2229.9389 0.16426482 0.071723452 0.11349805 0.30757296 -2229.9389 0 Loop time of 2.05807 on 1 procs for 812 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 = -2229.93361782 -2229.93894421 -2229.93894421 Force two-norm initial, final = 4.36891 0.00117176 Force max component initial, final = 3.7887 0.00101399 Final line search alpha, max atom move = 1 0.00101399 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2775 | 1.2775 | 1.2775 | 0.0 | 62.07 Neigh | 0.53777 | 0.53777 | 0.53777 | 0.0 | 26.13 Comm | 0.069495 | 0.069495 | 0.069495 | 0.0 | 3.38 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.04 Other | | 0.1722 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 Neighbor list builds = 290 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602064 -2229.6234 -2229.6234 475.55632 286.00879 -198.09715 1338.7573 -2229.6234 0 602100 -2229.6295 -2229.6295 -82.150832 -329.4157 115.15445 -32.191246 -2229.6295 0 602200 -2229.6299 -2229.6299 -7.4508965 10.11577 -32.029852 -0.4386081 -2229.6299 0 602300 -2229.6299 -2229.6299 0.35925697 -1.2662868 2.1050802 0.23897747 -2229.6299 0 602400 -2229.6299 -2229.6299 0.074435794 -0.11082185 0.10094379 0.23318544 -2229.6299 0 602500 -2229.6299 -2229.6299 1.4212572 1.6906698 2.0552946 0.51780729 -2229.6299 0 602600 -2229.6299 -2229.6299 -0.00013914553 0.0093817007 0.020797694 -0.030596831 -2229.6299 0 602700 -2229.6299 -2229.6299 -0.0069107085 -0.017456822 -0.0035126709 0.00023736769 -2229.6299 0 602800 -2229.6299 -2229.6299 -0.00014005881 0.00092138647 -0.00075633265 -0.00058523023 -2229.6299 0 602805 -2229.6299 -2229.6299 -0.00013936132 -0.00013672401 -0.00015179743 -0.00012956253 -2229.6299 0 Loop time of 1.63822 on 1 procs for 741 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 = -2229.62339277 -2229.62990054 -2229.62990054 Force two-norm initial, final = 4.65114 1.05842e-06 Force max component initial, final = 4.41308 5.00444e-07 Final line search alpha, max atom move = 1 5.00444e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1385 | 1.1385 | 1.1385 | 0.0 | 69.50 Neigh | 0.26506 | 0.26506 | 0.26506 | 0.0 | 16.18 Comm | 0.060309 | 0.060309 | 0.060309 | 0.0 | 3.68 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.05 Other | | 0.1733 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 Neighbor list builds = 228 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602805 -2228.7446 -2228.7446 1332.0116 118.97809 44.602606 3832.454 -2228.7446 0 602900 -2228.7942 -2228.7942 185.23459 317.21624 337.32325 -98.835715 -2228.7942 0 603000 -2228.7951 -2228.7951 -3.3923306 -5.0274115 0.71499528 -5.8645754 -2228.7951 0 603100 -2228.7951 -2228.7951 -0.35844693 -0.017379703 -1.2669109 0.20894985 -2228.7951 0 603200 -2228.7951 -2228.7951 1.7156854 1.9168788 1.6449287 1.5852488 -2228.7951 0 603300 -2228.7951 -2228.7951 0.12579856 0.36622668 0.18083413 -0.16966512 -2228.7951 0 603400 -2228.7951 -2228.7951 -0.059863563 -0.16825513 -0.06189841 0.050562846 -2228.7951 0 603500 -2228.7951 -2228.7951 -0.16262895 -0.0015515872 -0.16497145 -0.32136382 -2228.7951 0 603600 -2228.7951 -2228.7951 -0.0013999553 0.0011265889 -0.0012692043 -0.0040572506 -2228.7951 0 603700 -2228.7951 -2228.7951 -0.00023556399 -0.0003957321 -1.8419896e-06 -0.00030911788 -2228.7951 0 603766 -2228.7951 -2228.7951 -3.5396129e-06 -3.0284318e-06 -1.2247049e-06 -6.3657019e-06 -2228.7951 0 Loop time of 2.12967 on 1 procs for 961 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 = -2228.74459646 -2228.7951082 -2228.7951082 Force two-norm initial, final = 12.9101 3.65085e-08 Force max component initial, final = 12.6345 2.09846e-08 Final line search alpha, max atom move = 1 2.09846e-08 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4434 | 1.4434 | 1.4434 | 0.0 | 67.78 Neigh | 0.38804 | 0.38804 | 0.38804 | 0.0 | 18.22 Comm | 0.11386 | 0.11386 | 0.11386 | 0.0 | 5.35 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.05 Other | | 0.1831 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 338 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603766 -2227.5009 -2227.5009 1938.9817 -132.42802 232.43848 5716.9347 -2227.5009 0 603800 -2227.5996 -2227.5996 -417.61305 -1008.8925 -467.37572 223.42909 -2227.5996 0 603900 -2227.6072 -2227.6072 -25.285682 152.18449 -107.97547 -120.06607 -2227.6072 0 604000 -2227.6072 -2227.6072 -2.2002516 3.4703556 -1.8538719 -8.2172383 -2227.6072 0 604100 -2227.6072 -2227.6072 -0.11554357 -6.950914 3.5065677 3.0977156 -2227.6072 0 604200 -2227.6073 -2227.6073 -0.10160053 -0.14589366 -0.20893619 0.050028243 -2227.6073 0 604300 -2227.6073 -2227.6073 -0.12319514 -0.61477801 -0.090471064 0.33566367 -2227.6073 0 604400 -2227.6073 -2227.6073 -0.033901941 -0.14078763 0.09914229 -0.060060481 -2227.6073 0 604500 -2227.6073 -2227.6073 0.068349039 0.14427912 -0.033675886 0.094443884 -2227.6073 0 604600 -2227.6073 -2227.6073 0.034162987 0.061317314 0.00071317025 0.040458476 -2227.6073 0 604700 -2227.6073 -2227.6073 0.017627674 0.022490347 0.016192883 0.014199792 -2227.6073 0 604732 -2227.6073 -2227.6073 0.012490406 0.021263478 0.0016382319 0.014569509 -2227.6073 0 Loop time of 2.41029 on 1 procs for 966 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 = -2227.5008573 -2227.60725145 -2227.60725145 Force two-norm initial, final = 19.2648 0.00017138 Force max component initial, final = 18.852 7.01533e-05 Final line search alpha, max atom move = 1 7.01533e-05 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6461 | 1.6461 | 1.6461 | 0.0 | 68.29 Neigh | 0.40623 | 0.40623 | 0.40623 | 0.0 | 16.85 Comm | 0.086759 | 0.086759 | 0.086759 | 0.0 | 3.60 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.04 Other | | 0.2699 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 333 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604732 -2226.1204 -2226.1204 2262.8219 -253.24437 339.65663 6702.0535 -2226.1204 0 604800 -2226.2578 -2226.2578 -72.379499 -89.499682 -54.924241 -72.714573 -2226.2578 0 604900 -2226.2615 -2226.2615 -112.8001 -169.03814 -152.10589 -17.256257 -2226.2615 0 605000 -2226.2617 -2226.2617 -5.2321568 -16.544417 6.8961154 -6.0481683 -2226.2617 0 605100 -2226.2617 -2226.2617 -1.8256657 -3.5785763 -1.7897461 -0.10867464 -2226.2617 0 605200 -2226.2617 -2226.2617 -0.95656795 1.306631 -2.4096763 -1.7666586 -2226.2617 0 605300 -2226.2617 -2226.2617 -0.057837946 -0.12236523 -0.26358749 0.21243889 -2226.2617 0 605400 -2226.2617 -2226.2617 -0.0029154822 -0.001485455 0.0049761854 -0.012237177 -2226.2617 0 605500 -2226.2617 -2226.2617 7.8486115e-05 -0.00056939889 0.00049218791 0.00031266932 -2226.2617 0 605506 -2226.2617 -2226.2617 0.0081305811 0.013054454 0.0028570644 0.0084802253 -2226.2617 0 Loop time of 1.61226 on 1 procs for 774 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 = -2226.12040017 -2226.26169848 -2226.26169848 Force two-norm initial, final = 22.6036 5.23201e-05 Force max component initial, final = 22.1088 4.30893e-05 Final line search alpha, max atom move = 1 4.30893e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0234 | 1.0234 | 1.0234 | 0.0 | 63.47 Neigh | 0.3737 | 0.3737 | 0.3737 | 0.0 | 23.18 Comm | 0.05982 | 0.05982 | 0.05982 | 0.0 | 3.71 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.05 Other | | 0.1544 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 377 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605506 -2224.7644 -2224.7644 2280.7143 -407.81223 374.4822 6875.473 -2224.7644 0 605600 -2224.9096 -2224.9096 -73.312645 7.1212751 80.598685 -307.65789 -2224.9096 0 605700 -2224.9104 -2224.9104 13.937728 23.754131 -12.657787 30.716839 -2224.9104 0 605800 -2224.9105 -2224.9105 -14.104745 -2.7727162 -35.446001 -4.0955177 -2224.9105 0 605900 -2224.9105 -2224.9105 -0.84259781 -1.7101817 -1.0363373 0.2187256 -2224.9105 0 606000 -2224.9105 -2224.9105 0.24477324 -1.1092229 0.71980853 1.1237341 -2224.9105 0 606100 -2224.9105 -2224.9105 -0.47958056 0.21169836 -2.5461084 0.89566838 -2224.9105 0 606200 -2224.9105 -2224.9105 0.36564747 0.50655293 0.62733658 -0.036947111 -2224.9105 0 606300 -2224.9105 -2224.9105 -0.025057204 -0.01000537 -0.033500039 -0.031666202 -2224.9105 0 606400 -2224.9105 -2224.9105 -0.0015591845 -0.0011833573 -0.00081981708 -0.0026743792 -2224.9105 0 606437 -2224.9105 -2224.9105 0.00024856828 0.00014357373 0.0011257617 -0.00052363055 -2224.9105 0 Loop time of 2.35198 on 1 procs for 931 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 = -2224.76441255 -2224.91054861 -2224.91054861 Force two-norm initial, final = 23.2181 4.13801e-06 Force max component initial, final = 22.6912 3.71688e-06 Final line search alpha, max atom move = 1 3.71688e-06 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5162 | 1.5162 | 1.5162 | 0.0 | 64.46 Neigh | 0.56632 | 0.56632 | 0.56632 | 0.0 | 24.08 Comm | 0.086278 | 0.086278 | 0.086278 | 0.0 | 3.67 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.04 Other | | 0.182 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 494 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606437 -2224.3199 -2224.3199 914.40792 205.69689 -235.61713 2773.144 -2224.3199 0 606500 -2224.3439 -2224.3439 19.131936 14.886835 1.1230973 41.385877 -2224.3439 0 606600 -2224.345 -2224.345 10.340627 61.685402 5.5005564 -36.164077 -2224.345 0 606700 -2224.3451 -2224.3451 1.3010585 7.968435 1.3809858 -5.4462453 -2224.3451 0 606800 -2224.3451 -2224.3451 0.50588473 2.5387566 1.4056884 -2.4267908 -2224.3451 0 606900 -2224.3451 -2224.3451 1.3575306 1.701047 0.75524966 1.616295 -2224.3451 0 607000 -2224.3451 -2224.3451 0.14827442 0.34853439 0.081694555 0.014594313 -2224.3451 0 607100 -2224.3451 -2224.3451 -0.70052944 -1.109306 -0.57393568 -0.41834664 -2224.3451 0 607200 -2224.3451 -2224.3451 -0.0027315703 -0.0025283355 0.0031220195 -0.0087883949 -2224.3451 0 607300 -2224.3451 -2224.3451 -0.0035719591 -0.0028188744 -0.0042388813 -0.0036581217 -2224.3451 0 607400 -2224.3451 -2224.3451 -0.0028113925 -0.0042171831 -0.001585171 -0.0026318233 -2224.3451 0 607450 -2224.3451 -2224.3451 -0.002051817 -0.0025852502 -0.006522284 0.0029520832 -2224.3451 0 Loop time of 1.86335 on 1 procs for 1013 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 = -2224.31989418 -2224.34508492 -2224.34508492 Force two-norm initial, final = 9.39236 2.55954e-05 Force max component initial, final = 9.15654 2.15406e-05 Final line search alpha, max atom move = 1 2.15406e-05 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2765 | 1.2765 | 1.2765 | 0.0 | 68.51 Neigh | 0.36372 | 0.36372 | 0.36372 | 0.0 | 19.52 Comm | 0.066149 | 0.066149 | 0.066149 | 0.0 | 3.55 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.06 Other | | 0.1557 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 334 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607450 -2222.9367 -2222.9367 2192.2745 -442.02942 287.65054 6731.2023 -2222.9367 0 607500 -2223.0655 -2223.0655 -49.548206 120.50123 -83.329262 -185.81658 -2223.0655 0 607600 -2223.0726 -2223.0726 27.222386 67.876329 -12.934449 26.725279 -2223.0726 0 607700 -2223.0727 -2223.0727 1.1675278 0.52154808 4.0092534 -1.0282182 -2223.0727 0 607800 -2223.0727 -2223.0727 0.4273947 0.1583343 0.6644667 0.45938311 -2223.0727 0 607900 -2223.0727 -2223.0727 0.0039413447 0.010067605 1.0935784e-05 0.0017454935 -2223.0727 0 607907 -2223.0727 -2223.0727 -0.023239955 -0.023987205 -0.016633059 -0.029099602 -2223.0727 0 Loop time of 1.1154 on 1 procs for 457 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 = -2222.93673179 -2223.07267893 -2223.07267893 Force two-norm initial, final = 22.7205 0.000149592 Force max component initial, final = 22.23 9.60996e-05 Final line search alpha, max atom move = 1 9.60996e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62873 | 0.62873 | 0.62873 | 0.0 | 56.37 Neigh | 0.3567 | 0.3567 | 0.3567 | 0.0 | 31.98 Comm | 0.050873 | 0.050873 | 0.050873 | 0.0 | 4.56 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.05 Other | | 0.07848 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 330 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607907 -2221.854 -2221.854 1906.7312 -460.8457 257.32438 5923.715 -2221.854 0 608000 -2221.9593 -2221.9593 -244.6846 -775.71953 101.9191 -60.253388 -2221.9593 0 608100 -2221.9605 -2221.9605 23.486171 41.551424 0.77649214 28.130597 -2221.9605 0 608200 -2221.9607 -2221.9607 -1.1177464 9.8480986 -9.7793812 -3.4219566 -2221.9607 0 608300 -2221.9608 -2221.9608 -0.16299092 -7.5182648 8.1375183 -1.1082262 -2221.9608 0 608400 -2221.9608 -2221.9608 -3.9953126 -0.45672205 -7.651392 -3.8778236 -2221.9608 0 608500 -2221.9608 -2221.9608 -0.023385381 -0.077374472 0.00068273232 0.006535597 -2221.9608 0 608600 -2221.9608 -2221.9608 0.029081331 0.02233749 0.029948891 0.034957612 -2221.9608 0 608700 -2221.9608 -2221.9608 2.9243896e-05 -0.00015908351 9.1344431e-05 0.00015547077 -2221.9608 0 608800 -2221.9608 -2221.9608 1.3100394e-05 1.2566446e-06 -2.2078028e-05 6.0122563e-05 -2221.9608 0 608900 -2221.9608 -2221.9608 7.5674118e-07 1.6308954e-06 -9.3464962e-07 1.5739777e-06 -2221.9608 0 609000 -2221.9608 -2221.9608 8.151887e-07 -7.9974043e-07 1.9062343e-06 1.3390722e-06 -2221.9608 0 609069 -2221.9608 -2221.9608 1.1281328e-08 6.103419e-09 1.0394138e-08 1.7346426e-08 -2221.9608 0 Loop time of 3.21536 on 1 procs for 1162 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 = -2221.85404674 -2221.96082852 -2221.96082852 Force two-norm initial, final = 20.0178 1.3344e-10 Force max component initial, final = 19.5727 5.73135e-11 Final line search alpha, max atom move = 1 5.73135e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2244 | 2.2244 | 2.2244 | 0.0 | 69.18 Neigh | 0.61794 | 0.61794 | 0.61794 | 0.0 | 19.22 Comm | 0.095584 | 0.095584 | 0.095584 | 0.0 | 2.97 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.04 Other | | 0.2759 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 460 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609069 -2220.9466 -2220.9466 1604.8724 -445.95985 240.3666 5020.2104 -2220.9466 0 609100 -2221.0186 -2221.0186 -26.698481 168.69089 -72.525219 -176.26112 -2221.0186 0 609200 -2221.0238 -2221.0238 -16.46127 -17.569027 -50.110714 18.295932 -2221.0238 0 609300 -2221.0238 -2221.0238 -2.0849253 -2.91453 -7.911469 4.5712231 -2221.0238 0 609400 -2221.0238 -2221.0238 -1.0705521 0.7438895 -1.0712557 -2.8842901 -2221.0238 0 609500 -2221.0238 -2221.0238 -0.19942737 0.22490935 -0.88768595 0.064494491 -2221.0238 0 609600 -2221.0238 -2221.0238 0.388702 0.31618714 1.0359755 -0.18605669 -2221.0238 0 609700 -2221.0238 -2221.0238 0.31879317 -0.086010121 0.65306396 0.38932566 -2221.0238 0 609800 -2221.0238 -2221.0238 -0.065483862 -0.15026258 -0.056357738 0.010168738 -2221.0238 0 609900 -2221.0238 -2221.0238 -0.03454952 -0.0090846245 -0.057199487 -0.037364448 -2221.0238 0 609963 -2221.0238 -2221.0238 0.036008131 0.020183536 -0.018803095 0.10664395 -2221.0238 0 Loop time of 2.04692 on 1 procs for 894 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 = -2220.94659293 -2221.02381781 -2221.02381781 Force two-norm initial, final = 16.9854 0.000378944 Force max component initial, final = 16.5945 0.000352513 Final line search alpha, max atom move = 1 0.000352513 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4371 | 1.4371 | 1.4371 | 0.0 | 70.21 Neigh | 0.38954 | 0.38954 | 0.38954 | 0.0 | 19.03 Comm | 0.060915 | 0.060915 | 0.060915 | 0.0 | 2.98 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.05 Other | | 0.1581 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 294 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609963 -2220.2126 -2220.2126 1306.287 -375.80827 188.03162 4106.6377 -2220.2126 0 610000 -2220.26 -2220.26 161.11092 173.00949 210.35041 99.97287 -2220.26 0 610100 -2220.2643 -2220.2643 -39.806629 10.42559 87.148365 -216.99384 -2220.2643 0 610200 -2220.2645 -2220.2645 2.4113341 -0.062300304 0.58748811 6.7088145 -2220.2645 0 610300 -2220.2645 -2220.2645 0.84639423 0.74518696 0.91692739 0.87706832 -2220.2645 0 610400 -2220.2645 -2220.2645 4.0267954 11.76637 -3.9475279 4.2615439 -2220.2645 0 610500 -2220.2645 -2220.2645 -1.5585401 -1.0288545 -4.2578836 0.61111774 -2220.2645 0 610600 -2220.2645 -2220.2645 0.075201059 0.19179747 0.16644231 -0.1326366 -2220.2645 0 610700 -2220.2645 -2220.2645 -0.02024198 -0.062975051 0.099087773 -0.096838663 -2220.2645 0 610800 -2220.2645 -2220.2645 0.01524845 0.00075579096 0.045452117 -0.00046255643 -2220.2645 0 610900 -2220.2645 -2220.2645 0.13080418 0.17663035 0.10268191 0.11310027 -2220.2645 0 611000 -2220.2645 -2220.2645 0.013439047 0.0028302163 0.042783879 -0.0052969536 -2220.2645 0 611100 -2220.2645 -2220.2645 0.049382716 0.06613557 0.058930611 0.023081965 -2220.2645 0 611131 -2220.2645 -2220.2645 -0.0033486949 0.006026953 -0.019016086 0.0029430483 -2220.2645 0 Loop time of 3.96812 on 1 procs for 1168 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 = -2220.21260001 -2220.26452739 -2220.26452739 Force two-norm initial, final = 13.8948 7.69739e-05 Force max component initial, final = 13.5797 6.28995e-05 Final line search alpha, max atom move = 1 6.28995e-05 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5722 | 2.5722 | 2.5722 | 0.0 | 64.82 Neigh | 0.84635 | 0.84635 | 0.84635 | 0.0 | 21.33 Comm | 0.17046 | 0.17046 | 0.17046 | 0.0 | 4.30 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0013735 | 0.0013735 | 0.0013735 | 0.0 | 0.03 Other | | 0.3775 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 412 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611131 -2219.6491 -2219.6491 1005.3616 -291.9529 146.31455 3161.7232 -2219.6491 0 611200 -2219.6792 -2219.6792 -12.147494 -38.834916 -26.303213 28.695648 -2219.6792 0 611300 -2219.6802 -2219.6802 0.6043741 27.363925 -18.280229 -7.270573 -2219.6802 0 611400 -2219.6802 -2219.6802 9.9673564 3.3665313 13.633036 12.902502 -2219.6802 0 611500 -2219.6802 -2219.6802 -4.9847437 -5.7339412 -9.1760887 -0.044201109 -2219.6802 0 611600 -2219.6802 -2219.6802 -2.352607 -2.2126044 -1.1545258 -3.6906909 -2219.6802 0 611700 -2219.6802 -2219.6802 0.5089049 0.59626048 0.060964807 0.86948943 -2219.6802 0 611800 -2219.6802 -2219.6802 0.024431219 0.07344035 0.031644766 -0.03179146 -2219.6802 0 611900 -2219.6802 -2219.6802 -0.00096487955 -0.0016113645 -0.0012971348 1.3860619e-05 -2219.6802 0 611992 -2219.6802 -2219.6802 1.0822951e-09 2.5014773e-06 -1.7359225e-06 -7.6230783e-07 -2219.6802 0 Loop time of 3.22422 on 1 procs for 861 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 = -2219.64908482 -2219.6801953 -2219.6801953 Force two-norm initial, final = 10.6992 4.79892e-08 Force max component initial, final = 10.4584 1.07099e-08 Final line search alpha, max atom move = 1 1.07099e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1413 | 2.1413 | 2.1413 | 0.0 | 66.41 Neigh | 0.68103 | 0.68103 | 0.68103 | 0.0 | 21.12 Comm | 0.12964 | 0.12964 | 0.12964 | 0.0 | 4.02 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.03 Other | | 0.2709 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 334 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611992 -2219.2515 -2219.2515 680.26271 -269.75367 91.6032 2218.9386 -2219.2515 0 612000 -2219.2619 -2219.2619 -46.003232 19.562289 10.186065 -167.75805 -2219.2619 0 612100 -2219.2669 -2219.2669 -20.003911 -3.9435975 -24.868389 -31.199747 -2219.2669 0 612200 -2219.2671 -2219.2671 0.44115649 1.6278381 1.2652236 -1.5695922 -2219.2671 0 612300 -2219.2671 -2219.2671 0.28403005 0.47177917 0.1394652 0.24084578 -2219.2671 0 612400 -2219.2671 -2219.2671 -0.11526563 -1.0677387 0.28957073 0.4323711 -2219.2671 0 612500 -2219.2671 -2219.2671 0.017512057 0.23775466 -0.13866481 -0.046553684 -2219.2671 0 612600 -2219.2671 -2219.2671 0.064934147 0.1037502 0.044195464 0.046856778 -2219.2671 0 612660 -2219.2671 -2219.2671 0.023208366 0.061893123 0.025754786 -0.01802281 -2219.2671 0 Loop time of 2.19449 on 1 procs for 668 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 = -2219.25150555 -2219.26709852 -2219.26709852 Force two-norm initial, final = 7.53061 0.000295442 Force max component initial, final = 7.34164 0.000204821 Final line search alpha, max atom move = 1 0.000204821 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3494 | 1.3494 | 1.3494 | 0.0 | 61.49 Neigh | 0.53174 | 0.53174 | 0.53174 | 0.0 | 24.23 Comm | 0.14525 | 0.14525 | 0.14525 | 0.0 | 6.62 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.04 Other | | 0.1671 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 264 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612660 -2219.0152 -2219.0152 442.1884 -97.18806 71.852065 1351.9012 -2219.0152 0 612700 -2219.0204 -2219.0204 -45.623438 -26.02204 -0.48345377 -110.36482 -2219.0204 0 612800 -2219.0209 -2219.0209 -5.1508571 -5.0001137 -15.274764 4.8223068 -2219.0209 0 612900 -2219.0209 -2219.0209 1.1121836 -0.88453167 3.3972922 0.82379014 -2219.0209 0 613000 -2219.0209 -2219.0209 -0.20226816 0.67582786 -0.55379877 -0.72883356 -2219.0209 0 613100 -2219.0209 -2219.0209 0.11461903 0.09160201 -0.13573965 0.38799475 -2219.0209 0 613200 -2219.0209 -2219.0209 -0.56076391 -0.39795488 -1.1510161 -0.13332072 -2219.0209 0 613300 -2219.0209 -2219.0209 0.0043521269 0.04526838 -0.26260203 0.23039003 -2219.0209 0 613400 -2219.0209 -2219.0209 0.18572516 0.16869775 0.38152103 0.0069566925 -2219.0209 0 613500 -2219.0209 -2219.0209 -0.0013184968 -0.00079358115 -0.0020793478 -0.0010825614 -2219.0209 0 613600 -2219.0209 -2219.0209 -2.6024146e-05 3.9521899e-05 -3.8087877e-05 -7.9506459e-05 -2219.0209 0 613700 -2219.0209 -2219.0209 4.9528819e-07 6.8464706e-07 3.922921e-07 4.0892541e-07 -2219.0209 0 613736 -2219.0209 -2219.0209 -2.8812517e-08 -2.1584272e-09 -4.3377609e-08 -4.0901515e-08 -2219.0209 0 Loop time of 3.35801 on 1 procs for 1076 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 = -2219.01521992 -2219.02091849 -2219.02091849 Force two-norm initial, final = 4.56622 4.05663e-10 Force max component initial, final = 4.4737 1.4356e-10 Final line search alpha, max atom move = 1 1.4356e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4553 | 2.4553 | 2.4553 | 0.0 | 73.12 Neigh | 0.42223 | 0.42223 | 0.42223 | 0.0 | 12.57 Comm | 0.15517 | 0.15517 | 0.15517 | 0.0 | 4.62 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.04 Other | | 0.3235 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 262 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613736 -2218.9389 -2218.9389 125.58456 -50.609518 15.49423 411.86897 -2218.9389 0 613800 -2218.9395 -2218.9395 0.66148235 -4.508505 6.1886785 0.30427358 -2218.9395 0 613900 -2218.9395 -2218.9395 0.87597349 1.0217958 1.5087082 0.097416482 -2218.9395 0 614000 -2218.9395 -2218.9395 -0.15787867 -0.11040436 -0.23158215 -0.1316495 -2218.9395 0 614100 -2218.9395 -2218.9395 -0.0067745971 -0.0070258847 0.03027897 -0.043576877 -2218.9395 0 614200 -2218.9395 -2218.9395 0.022010455 -0.049424028 -0.10409236 0.21954775 -2218.9395 0 Loop time of 1.889 on 1 procs for 464 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 = -2218.93888793 -2218.93948487 -2218.93948487 Force two-norm initial, final = 1.40036 0.000831664 Force max component initial, final = 1.36311 0.000726607 Final line search alpha, max atom move = 1 0.000726607 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2663 | 1.2663 | 1.2663 | 0.0 | 67.03 Neigh | 0.43565 | 0.43565 | 0.43565 | 0.0 | 23.06 Comm | 0.041231 | 0.041231 | 0.041231 | 0.0 | 2.18 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.04 Other | | 0.145 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 192 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614200 -2219.0211 -2219.0211 -128.15957 53.186856 -19.519434 -418.14613 -2219.0211 0 614300 -2219.0217 -2219.0217 -8.8016838 -21.834232 -14.518331 9.9475118 -2219.0217 0 614400 -2219.0217 -2219.0217 0.088332738 -0.033686841 -0.10505334 0.4037384 -2219.0217 0 614500 -2219.0217 -2219.0217 -2.0506021 -2.3652206 -1.7839919 -2.0025937 -2219.0217 0 614600 -2219.0217 -2219.0217 -0.023004061 -0.033447224 -0.12494205 0.089377092 -2219.0217 0 614700 -2219.0217 -2219.0217 -0.0076194582 -0.010145778 -0.0050615187 -0.0076510777 -2219.0217 0 614742 -2219.0217 -2219.0217 0.0018282724 0.0031355819 0.0048110356 -0.0024618004 -2219.0217 0 Loop time of 1.63523 on 1 procs for 542 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 = -2219.02110127 -2219.02168932 -2219.02168932 Force two-norm initial, final = 1.4208 2.11027e-05 Force max component initial, final = 1.38393 1.59225e-05 Final line search alpha, max atom move = 1 1.59225e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.229 | 1.229 | 1.229 | 0.0 | 75.16 Neigh | 0.2129 | 0.2129 | 0.2129 | 0.0 | 13.02 Comm | 0.066913 | 0.066913 | 0.066913 | 0.0 | 4.09 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.05 Other | | 0.1254 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 190 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614742 -2219.2628 -2219.2628 -386.43815 140.21741 -45.100493 -1254.4314 -2219.2628 0 614800 -2219.2677 -2219.2677 42.83182 174.06317 -26.253727 -19.313986 -2219.2677 0 614900 -2219.2681 -2219.2681 -2.3876191 22.421676 -47.734098 18.149565 -2219.2681 0 615000 -2219.2681 -2219.2681 4.2955796 -5.272389 10.174856 7.9842716 -2219.2681 0 615100 -2219.2681 -2219.2681 0.016515719 -2.3087973 3.1351678 -0.77682339 -2219.2681 0 615200 -2219.2681 -2219.2681 -0.075274822 -0.039657731 -0.082528412 -0.10363832 -2219.2681 0 615300 -2219.2681 -2219.2681 -0.030555139 -0.32960287 0.4950547 -0.25711725 -2219.2681 0 615400 -2219.2681 -2219.2681 0.049287281 0.17281171 0.07438702 -0.099336883 -2219.2681 0 615500 -2219.2681 -2219.2681 -0.16381253 -0.16440581 -0.1618968 -0.16513497 -2219.2681 0 615600 -2219.2681 -2219.2681 -0.0034954999 -0.027782868 0.017021609 0.0002747597 -2219.2681 0 615700 -2219.2681 -2219.2681 -0.018933151 0.0033012403 0.081948504 -0.1420492 -2219.2681 0 615800 -2219.2681 -2219.2681 -0.023862409 0.040070669 0.18113048 -0.29278837 -2219.2681 0 615813 -2219.2681 -2219.2681 0.13670176 0.17106836 0.14075047 0.098286461 -2219.2681 0 Loop time of 3.59208 on 1 procs for 1071 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 = -2219.26279449 -2219.26813872 -2219.26813872 Force two-norm initial, final = 4.25212 0.000808908 Force max component initial, final = 4.15162 0.000566097 Final line search alpha, max atom move = 1 0.000566097 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3527 | 2.3527 | 2.3527 | 0.0 | 65.50 Neigh | 0.81835 | 0.81835 | 0.81835 | 0.0 | 22.78 Comm | 0.14436 | 0.14436 | 0.14436 | 0.0 | 4.02 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.01 Modify | 0.0016353 | 0.0016353 | 0.0016353 | 0.0 | 0.05 Other | | 0.2747 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 360 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615813 -2219.6661 -2219.6661 -644.8177 227.75516 -86.931178 -2075.2771 -2219.6661 0 615900 -2219.6807 -2219.6807 -2.550889 -4.538772 2.0597372 -5.1736321 -2219.6807 0 616000 -2219.6809 -2219.6809 -4.0691952 7.43634 1.0806399 -20.724566 -2219.6809 0 616100 -2219.681 -2219.681 0.76922128 0.35451289 1.2304775 0.72267349 -2219.681 0 616200 -2219.681 -2219.681 -0.82932505 -0.69307392 0.99583577 -2.790737 -2219.681 0 616300 -2219.681 -2219.681 0.16986737 0.54174701 0.084475976 -0.11662089 -2219.681 0 616400 -2219.681 -2219.681 0.034364582 0.042497694 0.011238049 0.049358003 -2219.681 0 616500 -2219.681 -2219.681 0.015490925 0.00086805748 0.017966099 0.02763862 -2219.681 0 616600 -2219.681 -2219.681 0.0014894953 -0.020589718 0.009726562 0.015331641 -2219.681 0 616700 -2219.681 -2219.681 0.00049767722 0.0012958027 -0.00081630041 0.0010135294 -2219.681 0 616800 -2219.681 -2219.681 0.00023683687 0.0032137038 -0.0018829161 -0.00062027714 -2219.681 0 616900 -2219.681 -2219.681 -0.00012090515 -0.00012160624 -0.0001899777 -5.1131519e-05 -2219.681 0 617000 -2219.681 -2219.681 -2.0644852e-07 -3.4004323e-07 -4.0052122e-07 1.2121888e-07 -2219.681 0 617007 -2219.681 -2219.681 -4.4610992e-08 1.2537289e-07 -1.5735141e-07 -1.0185446e-07 -2219.681 0 Loop time of 2.88886 on 1 procs for 1194 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 = -2219.66610673 -2219.68095966 -2219.68095966 Force two-norm initial, final = 7.03358 1.20627e-09 Force max component initial, final = 6.86754 5.20628e-10 Final line search alpha, max atom move = 1 5.20628e-10 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2312 | 2.2312 | 2.2312 | 0.0 | 77.23 Neigh | 0.28776 | 0.28776 | 0.28776 | 0.0 | 9.96 Comm | 0.083448 | 0.083448 | 0.083448 | 0.0 | 2.89 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.01 Modify | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 0.06 Other | | 0.2844 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 287 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617007 -2220.2351 -2220.2351 -915.70513 256.32024 -131.20998 -2872.2256 -2220.2351 0 617100 -2220.2637 -2220.2637 39.795333 13.485715 64.203887 41.696396 -2220.2637 0 617200 -2220.2642 -2220.2642 13.220771 21.302958 20.084736 -1.7253806 -2220.2642 0 617300 -2220.2642 -2220.2642 -0.81265993 -7.3835 5.7606838 -0.81516362 -2220.2642 0 617400 -2220.2642 -2220.2642 -0.12524991 0.20575085 -0.0006133278 -0.58088727 -2220.2642 0 617500 -2220.2642 -2220.2642 0.71213572 0.024958617 0.13108009 1.9803685 -2220.2642 0 617600 -2220.2642 -2220.2642 0.011322782 -0.066060901 -0.056215477 0.15624472 -2220.2642 0 617679 -2220.2642 -2220.2642 0.054674349 0.18837246 0.012597837 -0.03694725 -2220.2642 0 Loop time of 2.56002 on 1 procs for 672 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 = -2220.23511994 -2220.26416686 -2220.26416686 Force two-norm initial, final = 9.71702 0.000807616 Force max component initial, final = 9.50317 0.00062309 Final line search alpha, max atom move = 1 0.00062309 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6258 | 1.6258 | 1.6258 | 0.0 | 63.51 Neigh | 0.67315 | 0.67315 | 0.67315 | 0.0 | 26.29 Comm | 0.072716 | 0.072716 | 0.072716 | 0.0 | 2.84 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.04 Other | | 0.1871 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 342 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617679 -2220.9744 -2220.9744 -1159.7485 322.0336 -163.71662 -3637.5624 -2220.9744 0 617700 -2221.0158 -2221.0158 -653.10653 -1160.0598 -276.79194 -522.46783 -2221.0158 0 617800 -2221.0217 -2221.0217 -5.9131487 -10.180765 -7.5106193 -0.048061762 -2221.0217 0 617900 -2221.022 -2221.022 0.15567622 8.2943239 -4.9452896 -2.8820057 -2221.022 0 618000 -2221.022 -2221.022 0.93175404 0.63298427 -3.2643617 5.4266395 -2221.022 0 618100 -2221.022 -2221.022 -0.029234753 -0.039941727 -0.030477727 -0.017284805 -2221.022 0 618200 -2221.022 -2221.022 0.0048299733 -0.039179604 -0.085374975 0.1390445 -2221.022 0 618300 -2221.022 -2221.022 0.036904009 0.072302653 0.0080998712 0.030309503 -2221.022 0 618400 -2221.022 -2221.022 -0.00047424369 0.0081027327 -0.003688816 -0.0058366478 -2221.022 0 618451 -2221.022 -2221.022 0.0050616981 0.0038033756 0.011597924 -0.00021620501 -2221.022 0 Loop time of 3.13522 on 1 procs for 772 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 = -2220.97442542 -2221.02202014 -2221.02202014 Force two-norm initial, final = 12.3047 4.04986e-05 Force max component initial, final = 12.0324 3.83532e-05 Final line search alpha, max atom move = 1 3.83532e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9957 | 1.9957 | 1.9957 | 0.0 | 63.65 Neigh | 0.75703 | 0.75703 | 0.75703 | 0.0 | 24.15 Comm | 0.13423 | 0.13423 | 0.13423 | 0.0 | 4.28 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.01 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.05 Other | | 0.2465 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 322 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618451 -2221.887 -2221.887 -1422.8449 346.66198 -227.51167 -4387.6851 -2221.887 0 618500 -2221.9542 -2221.9542 -35.736093 -116.92048 -30.337009 40.049209 -2221.9542 0 618600 -2221.9572 -2221.9572 11.368968 -24.075614 81.022048 -22.839531 -2221.9572 0 618700 -2221.9574 -2221.9574 7.9809274 13.368788 4.8795486 5.6944459 -2221.9574 0 618800 -2221.9574 -2221.9574 1.1075923 0.80347475 1.1620963 1.3572059 -2221.9574 0 618900 -2221.9574 -2221.9574 -4.3591038 -2.4356126 -7.184601 -3.4570976 -2221.9574 0 619000 -2221.9574 -2221.9574 -0.62059177 -1.1378929 -0.28522172 -0.43866069 -2221.9574 0 619100 -2221.9574 -2221.9574 0.019559051 -0.21667747 0.14248152 0.1328731 -2221.9574 0 619200 -2221.9574 -2221.9574 0.016148989 0.10019251 -0.0010407987 -0.050704742 -2221.9574 0 619300 -2221.9574 -2221.9574 -0.0033991369 0.008490955 -0.028236351 0.0095479849 -2221.9574 0 619400 -2221.9574 -2221.9574 0.00020537626 -6.5036723e-06 0.00021943302 0.00040319944 -2221.9574 0 619500 -2221.9574 -2221.9574 -0.00035547121 -0.0002832335 -0.00041567272 -0.00036750742 -2221.9574 0 619600 -2221.9574 -2221.9574 4.0642927e-07 2.4468585e-06 -2.9413624e-06 1.7137917e-06 -2221.9574 0 619669 -2221.9574 -2221.9574 4.5590434e-08 1.8382663e-07 -3.1087624e-07 2.6382091e-07 -2221.9574 0 Loop time of 4.56025 on 1 procs for 1218 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 = -2221.88700772 -2221.95736865 -2221.95736865 Force two-norm initial, final = 14.8325 1.56644e-09 Force max component initial, final = 14.5092 1.02766e-09 Final line search alpha, max atom move = 1 1.02766e-09 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0406 | 3.0406 | 3.0406 | 0.0 | 66.68 Neigh | 0.74937 | 0.74937 | 0.74937 | 0.0 | 16.43 Comm | 0.19373 | 0.19373 | 0.19373 | 0.0 | 4.25 Output | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.01 Modify | 0.018153 | 0.018153 | 0.018153 | 0.0 | 0.40 Other | | 0.5579 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 396 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619669 -2222.9724 -2222.9724 -1637.8646 355.94299 -240.41069 -5029.1263 -2222.9724 0 619700 -2223.0608 -2223.0608 -66.807359 -76.859808 -125.98172 2.4194483 -2223.0608 0 619800 -2223.0677 -2223.0677 -98.794198 -116.57797 -147.25453 -32.550099 -2223.0677 0 619900 -2223.0679 -2223.0679 -13.173642 -21.195179 -2.8631772 -15.462568 -2223.0679 0 620000 -2223.0679 -2223.0679 5.9214603 -0.07280057 9.497236 8.3399453 -2223.0679 0 620100 -2223.0679 -2223.0679 1.6128763 3.1032499 1.3397413 0.39563779 -2223.0679 0 620200 -2223.0679 -2223.0679 0.33675907 0.47459852 0.27905762 0.25662107 -2223.0679 0 620300 -2223.0679 -2223.0679 -0.35152457 -1.147359 -1.3810527 1.473838 -2223.0679 0 620400 -2223.0679 -2223.0679 0.11738588 0.22020723 0.14427582 -0.012325414 -2223.0679 0 620500 -2223.0679 -2223.0679 0.0017272397 0.0032333948 -0.0014927024 0.0034410268 -2223.0679 0 620597 -2223.0679 -2223.0679 -3.2152304e-06 -2.1223908e-07 -3.7081225e-06 -5.7253295e-06 -2223.0679 0 Loop time of 3.71265 on 1 procs for 928 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 = -2222.97243928 -2223.06791879 -2223.06791879 Force two-norm initial, final = 16.989 3.11761e-08 Force max component initial, final = 16.624 1.89257e-08 Final line search alpha, max atom move = 1 1.89257e-08 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.273 | 2.273 | 2.273 | 0.0 | 61.22 Neigh | 0.97546 | 0.97546 | 0.97546 | 0.0 | 26.27 Comm | 0.17297 | 0.17297 | 0.17297 | 0.0 | 4.66 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0015216 | 0.0015216 | 0.0015216 | 0.0 | 0.04 Other | | 0.2894 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 387 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620597 -2224.2174 -2224.2174 -1826.5327 350.10463 -233.14532 -5596.5575 -2224.2174 0 620600 -2224.2254 -2224.2254 560.19698 -1247.052 -342.87549 3270.5185 -2224.2254 0 620700 -2224.3357 -2224.3357 -39.966768 38.06037 -26.87493 -131.08574 -2224.3357 0 620800 -2224.3367 -2224.3367 -25.694671 -96.232903 17.535277 1.613613 -2224.3367 0 620900 -2224.3368 -2224.3368 1.6806267 1.1559054 2.3955823 1.4903925 -2224.3368 0 621000 -2224.3369 -2224.3369 0.16935052 1.1908596 -1.0504795 0.36767143 -2224.3369 0 621100 -2224.3369 -2224.3369 -0.77458683 1.0151673 -1.7216089 -1.6173189 -2224.3369 0 621200 -2224.3369 -2224.3369 0.42646826 2.5152714 -0.12563026 -1.1102363 -2224.3369 0 621300 -2224.3369 -2224.3369 -0.033552496 -0.25577614 0.034277404 0.12084125 -2224.3369 0 621400 -2224.3369 -2224.3369 0.52245886 0.75589657 0.11665382 0.69482618 -2224.3369 0 621500 -2224.3369 -2224.3369 0.034632365 0.08331212 0.035654105 -0.01506913 -2224.3369 0 621600 -2224.3369 -2224.3369 0.21984162 -0.044404156 0.35093438 0.35299463 -2224.3369 0 621700 -2224.3369 -2224.3369 -0.043015791 -0.017744171 -0.021899063 -0.08940414 -2224.3369 0 621800 -2224.3369 -2224.3369 0.0082528245 -0.045621741 0.00022209043 0.070158124 -2224.3369 0 621844 -2224.3369 -2224.3369 -0.003272913 0.013152042 0.00063113005 -0.023601911 -2224.3369 0 Loop time of 4.66994 on 1 procs for 1247 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 = -2224.21738144 -2224.33685584 -2224.33685584 Force two-norm initial, final = 18.8873 0.000174738 Force max component initial, final = 18.4916 7.79858e-05 Final line search alpha, max atom move = 1 7.79858e-05 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2407 | 3.2407 | 3.2407 | 0.0 | 69.39 Neigh | 0.7588 | 0.7588 | 0.7588 | 0.0 | 16.25 Comm | 0.25064 | 0.25064 | 0.25064 | 0.0 | 5.37 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.01 Modify | 0.01777 | 0.01777 | 0.01777 | 0.0 | 0.38 Other | | 0.4015 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 402 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621844 -2225.5869 -2225.5869 -1939.2226 298.40198 -230.58412 -5885.4855 -2225.5869 0 621900 -2225.7189 -2225.7189 -113.33807 -178.45935 -93.250242 -68.304628 -2225.7189 0 622000 -2225.7233 -2225.7233 3.4955646 12.860864 -9.1385951 6.7644249 -2225.7233 0 622100 -2225.7235 -2225.7235 7.0619568 -0.5822416 6.2230853 15.545027 -2225.7235 0 622200 -2225.7235 -2225.7235 0.16069379 -0.1610052 0.35004987 0.2930367 -2225.7235 0 622300 -2225.7235 -2225.7235 -1.9252119 -12.607544 -5.4138626 12.245771 -2225.7235 0 622400 -2225.7235 -2225.7235 0.062545005 0.0038160246 0.30791722 -0.12409823 -2225.7235 0 622500 -2225.7235 -2225.7235 0.35533627 0.018050407 -0.26162662 1.309585 -2225.7235 0 622576 -2225.7235 -2225.7235 -0.070503741 -0.068587306 -0.071263935 -0.07165998 -2225.7235 0 Loop time of 3.12238 on 1 procs for 732 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 = -2225.58689421 -2225.72349366 -2225.72349366 Force two-norm initial, final = 19.8539 0.000586903 Force max component initial, final = 19.437 0.000236672 Final line search alpha, max atom move = 1 0.000236672 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9308 | 1.9308 | 1.9308 | 0.0 | 61.84 Neigh | 0.79805 | 0.79805 | 0.79805 | 0.0 | 25.56 Comm | 0.15916 | 0.15916 | 0.15916 | 0.0 | 5.10 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.04 Other | | 0.2327 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 394 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622576 -2227.0061 -2227.0061 -1999.6334 156.24465 -213.75674 -5941.3881 -2227.0061 0 622600 -2227.1289 -2227.1289 -80.02705 -129.70114 -66.238078 -44.141931 -2227.1289 0 622700 -2227.1458 -2227.1458 -43.194685 44.161581 -117.83045 -55.915181 -2227.1458 0 622800 -2227.1462 -2227.1462 -35.041609 -80.182921 -36.812917 11.871012 -2227.1462 0 622900 -2227.1463 -2227.1463 0.57680382 0.86562478 -1.6449073 2.509694 -2227.1463 0 623000 -2227.1463 -2227.1463 -5.7293468 -5.6046627 -2.9078224 -8.6755554 -2227.1463 0 623100 -2227.1463 -2227.1463 -0.084076193 -0.31700532 0.17382379 -0.10904704 -2227.1463 0 623200 -2227.1463 -2227.1463 -0.089052023 -0.076835908 0.049894373 -0.24021453 -2227.1463 0 623300 -2227.1463 -2227.1463 -0.0098628155 -0.010657747 -0.01010361 -0.0088270897 -2227.1463 0 623400 -2227.1463 -2227.1463 3.6382967e-06 5.541117e-06 1.3854375e-05 -8.4806022e-06 -2227.1463 0 623472 -2227.1463 -2227.1463 9.8406996e-05 0.00015600517 4.5005053e-05 9.4210763e-05 -2227.1463 0 Loop time of 3.57251 on 1 procs for 896 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 = -2227.00606674 -2227.14629525 -2227.14629525 Force two-norm initial, final = 20.0174 6.27753e-07 Force max component initial, final = 19.6121 5.14646e-07 Final line search alpha, max atom move = 1 5.14646e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0982 | 2.0982 | 2.0982 | 0.0 | 58.73 Neigh | 1.0066 | 1.0066 | 1.0066 | 0.0 | 28.18 Comm | 0.18862 | 0.18862 | 0.18862 | 0.0 | 5.28 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.01 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.04 Other | | 0.2773 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 426 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623472 -2228.352 -2228.352 -1816.4399 30.577277 -82.235767 -5397.6612 -2228.352 0 623500 -2228.4541 -2228.4541 85.477181 152.95917 193.57467 -90.102298 -2228.4541 0 623600 -2228.47 -2228.47 108.06972 -45.940054 257.0551 113.0941 -2228.47 0 623700 -2228.4704 -2228.4704 -16.687323 -12.124188 -29.870637 -8.0671428 -2228.4704 0 623800 -2228.4705 -2228.4705 -1.3601897 0.52359831 1.0210569 -5.6252244 -2228.4705 0 623900 -2228.4705 -2228.4705 0.10372036 -0.36143387 -0.13944302 0.81203796 -2228.4705 0 624000 -2228.4705 -2228.4705 0.0041683252 0.01410893 0.057570033 -0.059173988 -2228.4705 0 624100 -2228.4705 -2228.4705 0.091868917 0.03625774 0.059973685 0.17937533 -2228.4705 0 624200 -2228.4705 -2228.4705 0.0060432736 -0.021148499 0.0043289778 0.034949342 -2228.4705 0 624225 -2228.4705 -2228.4705 -0.076101601 -0.087016375 -0.082425727 -0.058862701 -2228.4705 0 Loop time of 3.23999 on 1 procs for 753 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 = -2228.35199784 -2228.47049529 -2228.47049529 Force two-norm initial, final = 18.1775 0.000444982 Force max component initial, final = 17.8086 0.000286934 Final line search alpha, max atom move = 1 0.000286934 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8296 | 1.8296 | 1.8296 | 0.0 | 56.47 Neigh | 0.9232 | 0.9232 | 0.9232 | 0.0 | 28.49 Comm | 0.18873 | 0.18873 | 0.18873 | 0.0 | 5.83 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Modify | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.04 Other | | 0.2968 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 391 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624225 -2229.4386 -2229.4386 -1434.9933 -158.93144 72.67604 -4218.7246 -2229.4386 0 624300 -2229.5092 -2229.5092 -20.936373 4.843018 26.176245 -93.828381 -2229.5092 0 624400 -2229.5105 -2229.5105 -24.655542 -53.589578 32.706399 -53.083447 -2229.5105 0 624500 -2229.5106 -2229.5106 2.6969222 1.5907338 4.6072438 1.8927889 -2229.5106 0 624600 -2229.5106 -2229.5106 0.27738586 0.35193703 0.17649776 0.30372278 -2229.5106 0 624700 -2229.5106 -2229.5106 0.048841836 -0.13746668 0.11911703 0.16487515 -2229.5106 0 624800 -2229.5106 -2229.5106 0.082913336 0.13444481 -0.11083469 0.22512988 -2229.5106 0 624805 -2229.5106 -2229.5106 -0.010123645 -0.16017141 0.15415975 -0.024359271 -2229.5106 0 Loop time of 2.53019 on 1 procs for 580 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 = -2229.43858566 -2229.51056045 -2229.51056045 Force two-norm initial, final = 14.2198 0.000872353 Force max component initial, final = 13.9129 0.000528012 Final line search alpha, max atom move = 1 0.000528012 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5213 | 1.5213 | 1.5213 | 0.0 | 60.13 Neigh | 0.73381 | 0.73381 | 0.73381 | 0.0 | 29.00 Comm | 0.1038 | 0.1038 | 0.1038 | 0.0 | 4.10 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.04 Other | | 0.1701 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 352 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624805 -2230.0522 -2230.0522 -822.43494 -392.20971 254.54073 -2329.6358 -2230.0522 0 624900 -2230.0731 -2230.0731 -26.554336 -13.008796 -42.403809 -24.250401 -2230.0731 0 625000 -2230.0734 -2230.0734 -2.8137723 -2.2529657 -4.8594155 -1.3289358 -2230.0734 0 625100 -2230.0734 -2230.0734 -0.35920236 -1.3203099 1.0918249 -0.84912208 -2230.0734 0 625200 -2230.0734 -2230.0734 -0.33569942 -0.31004423 -1.3397402 0.64268619 -2230.0734 0 625300 -2230.0734 -2230.0734 0.19145143 -0.21647985 0.64486696 0.14596717 -2230.0734 0 625378 -2230.0734 -2230.0734 -0.061838008 -0.057936032 0.057818378 -0.18539637 -2230.0734 0 Loop time of 2.2969 on 1 procs for 573 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 = -2230.05222114 -2230.07342422 -2230.07342422 Force two-norm initial, final = 7.99455 0.000677154 Force max component initial, final = 7.68042 0.000611245 Final line search alpha, max atom move = 1 0.000611245 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4619 | 1.4619 | 1.4619 | 0.0 | 63.65 Neigh | 0.48347 | 0.48347 | 0.48347 | 0.0 | 21.05 Comm | 0.096126 | 0.096126 | 0.096126 | 0.0 | 4.19 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.04 Other | | 0.2542 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 264 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625378 -2230.0566 -2230.0566 -1.2591477 -586.74363 495.28738 87.678805 -2230.0566 0 625400 -2230.0567 -2230.0567 -8.2002591 -12.993976 0.94264776 -12.54945 -2230.0567 0 625500 -2230.0567 -2230.0567 -0.21496255 0.47343289 -0.69137501 -0.42694555 -2230.0567 0 625600 -2230.0567 -2230.0567 -0.15783326 -0.25549064 -0.28975414 0.071744999 -2230.0567 0 625700 -2230.0567 -2230.0567 -0.093546031 -0.086697511 -0.031893896 -0.16204669 -2230.0567 0 625800 -2230.0567 -2230.0567 0.036848464 -0.017027634 0.076950873 0.050622152 -2230.0567 0 625900 -2230.0567 -2230.0567 0.029871703 -0.0085563872 0.036035355 0.062136142 -2230.0567 0 626000 -2230.0567 -2230.0567 0.0016152545 0.0012899354 0.00089657228 0.002659256 -2230.0567 0 626100 -2230.0567 -2230.0567 -1.7062635e-05 -0.00010403949 -0.00012025262 0.00017310421 -2230.0567 0 626200 -2230.0567 -2230.0567 -1.2847001e-07 -3.4614344e-07 -9.2593665e-07 8.8667008e-07 -2230.0567 0 626280 -2230.0567 -2230.0567 4.8687222e-08 1.8458195e-07 1.0936795e-07 -1.4788824e-07 -2230.0567 0 Loop time of 2.92362 on 1 procs for 902 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 = -2230.05655828 -2230.05673236 -2230.05673236 Force two-norm initial, final = 2.54828 1.00502e-09 Force max component initial, final = 1.93406 6.08481e-10 Final line search alpha, max atom move = 1 6.08481e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3141 | 2.3141 | 2.3141 | 0.0 | 79.15 Neigh | 0.23045 | 0.23045 | 0.23045 | 0.0 | 7.88 Comm | 0.10607 | 0.10607 | 0.10607 | 0.0 | 3.63 Output | 0.016562 | 0.016562 | 0.016562 | 0.0 | 0.57 Modify | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.05 Other | | 0.255 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626280 -2229.4892 -2229.4892 802.60513 -768.25637 729.91638 2446.1554 -2229.4892 0 626300 -2229.5079 -2229.5079 -63.103114 -81.216667 -83.122661 -24.970013 -2229.5079 0 626400 -2229.5111 -2229.5111 -44.341437 -62.774729 22.863979 -93.11356 -2229.5111 0 626500 -2229.5111 -2229.5111 0.98185066 1.8506075 0.74818178 0.34676272 -2229.5111 0 626600 -2229.5112 -2229.5112 -3.2257913 -5.6226334 -4.1531793 0.098438853 -2229.5112 0 626700 -2229.5112 -2229.5112 0.15997956 0.35979799 -0.064870855 0.18501156 -2229.5112 0 626800 -2229.5112 -2229.5112 0.044592747 -0.18591839 0.4541938 -0.13449717 -2229.5112 0 626900 -2229.5112 -2229.5112 -0.13309299 -0.0076891316 -0.32996544 -0.061624385 -2229.5112 0 627000 -2229.5112 -2229.5112 2.8337002e-05 0.00089484117 -0.00055551774 -0.00025431243 -2229.5112 0 627092 -2229.5112 -2229.5112 9.4838283e-05 0.00089509666 0.00024751975 -0.00085810156 -2229.5112 0 Loop time of 3.0677 on 1 procs for 812 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 = -2229.48922786 -2229.51115181 -2229.51115181 Force two-norm initial, final = 8.94988 4.30868e-06 Force max component initial, final = 8.06317 2.9514e-06 Final line search alpha, max atom move = 1 2.9514e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.952 | 1.952 | 1.952 | 0.0 | 63.63 Neigh | 0.60852 | 0.60852 | 0.60852 | 0.0 | 19.84 Comm | 0.1574 | 0.1574 | 0.1574 | 0.0 | 5.13 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0014849 | 0.0014849 | 0.0014849 | 0.0 | 0.05 Other | | 0.348 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 254 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627092 -2228.5407 -2228.5407 1442.9603 -796.25439 863.19083 4261.9446 -2228.5407 0 627100 -2228.5826 -2228.5826 -166.52389 -53.336205 -124.53866 -321.69679 -2228.5826 0 627200 -2228.6019 -2228.6019 -0.8837324 5.7976187 7.5805314 -16.029347 -2228.6019 0 627300 -2228.6025 -2228.6025 -25.453548 13.044274 -20.112016 -69.292903 -2228.6025 0 627400 -2228.6025 -2228.6025 0.49178724 1.0795707 0.14535483 0.25043617 -2228.6025 0 627500 -2228.6025 -2228.6025 -0.39545376 -0.018194398 0.76813527 -1.9363021 -2228.6025 0 627600 -2228.6025 -2228.6025 4.6229311 -0.68237264 5.1600464 9.3911195 -2228.6025 0 627700 -2228.6025 -2228.6025 0.11521116 0.46304223 -0.51232229 0.39491354 -2228.6025 0 627778 -2228.6025 -2228.6025 0.013706243 -0.064420943 0.049090178 0.056449495 -2228.6025 0 Loop time of 2.86153 on 1 procs for 686 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.5406844 -2228.60247917 -2228.60247917 Force two-norm initial, final = 14.86 0.000326719 Force max component initial, final = 14.0507 0.000212478 Final line search alpha, max atom move = 1 0.000212478 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7236 | 1.7236 | 1.7236 | 0.0 | 60.23 Neigh | 0.72403 | 0.72403 | 0.72403 | 0.0 | 25.30 Comm | 0.14527 | 0.14527 | 0.14527 | 0.0 | 5.08 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.04 Other | | 0.2672 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 392 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627778 -2227.437 -2227.437 1736.2618 -826.98925 881.99008 5153.7845 -2227.437 0 627800 -2227.5107 -2227.5107 -148.54406 -310.4903 -592.41547 457.2736 -2227.5107 0 627900 -2227.5235 -2227.5235 -11.550426 -29.147532 -9.6503775 4.1466323 -2227.5235 0 628000 -2227.5246 -2227.5246 3.1366515 0.095234142 0.44492402 8.8697965 -2227.5246 0 628100 -2227.5246 -2227.5246 -1.8648761 -3.4164669 -1.0007753 -1.177386 -2227.5246 0 628200 -2227.5246 -2227.5246 0.15803386 -0.19192513 0.40700437 0.25902234 -2227.5246 0 628300 -2227.5246 -2227.5246 -0.06514768 0.059088801 -0.36289322 0.10836138 -2227.5246 0 628400 -2227.5246 -2227.5246 -0.095194199 0.082020583 -0.39949355 0.031890369 -2227.5246 0 628494 -2227.5246 -2227.5246 -0.0086800119 -0.0046861574 -0.0018930331 -0.019460845 -2227.5246 0 Loop time of 2.94616 on 1 procs for 716 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 = -2227.43698369 -2227.52462043 -2227.52462043 Force two-norm initial, final = 17.8046 0.000144657 Force max component initial, final = 16.9958 6.41722e-05 Final line search alpha, max atom move = 1 6.41722e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7744 | 1.7744 | 1.7744 | 0.0 | 60.23 Neigh | 0.78069 | 0.78069 | 0.78069 | 0.0 | 26.50 Comm | 0.09591 | 0.09591 | 0.09591 | 0.0 | 3.26 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.01 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.04 Other | | 0.2936 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 Neighbor list builds = 360 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628494 -2226.3357 -2226.3357 1802.4097 -766.65441 827.78367 5346.0998 -2226.3357 0 628500 -2226.3977 -2226.3977 -1145.4673 -2222.6027 -1342.4549 128.65566 -2226.3977 0 628600 -2226.4275 -2226.4275 -18.928858 -33.458747 56.831799 -80.159626 -2226.4275 0 628700 -2226.428 -2226.428 1.9970741 36.648165 -19.822513 -10.83443 -2226.428 0 628800 -2226.428 -2226.428 -5.5004824 -5.4458474 -15.107288 4.0516886 -2226.428 0 628900 -2226.428 -2226.428 1.0423422 0.45068091 1.3984162 1.2779295 -2226.428 0 628935 -2226.428 -2226.428 0.01729165 0.10633212 -0.15390459 0.099447422 -2226.428 0 Loop time of 2.07128 on 1 procs for 441 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 = -2226.33570473 -2226.42801744 -2226.42801744 Force two-norm initial, final = 18.3787 0.000939129 Force max component initial, final = 17.6361 0.000507864 Final line search alpha, max atom move = 1 0.000507864 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1188 | 1.1188 | 1.1188 | 0.0 | 54.01 Neigh | 0.69569 | 0.69569 | 0.69569 | 0.0 | 33.59 Comm | 0.092562 | 0.092562 | 0.092562 | 0.0 | 4.47 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0097935 | 0.0097935 | 0.0097935 | 0.0 | 0.47 Other | | 0.1542 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 297 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628935 -2225.3326 -2225.3326 1686.5136 -698.8445 719.95668 5038.4285 -2225.3326 0 629000 -2225.4102 -2225.4102 -272.92223 -536.00074 -567.67343 284.90748 -2225.4102 0 629100 -2225.413 -2225.413 -73.421855 -94.483724 -3.357067 -122.42477 -2225.413 0 629200 -2225.4131 -2225.4131 6.9115455 12.303694 10.269102 -1.8381591 -2225.4131 0 629300 -2225.4131 -2225.4131 1.5873995 2.3851983 8.1497716 -5.7727713 -2225.4131 0 629400 -2225.4131 -2225.4131 -0.52371237 -0.13250195 -0.77633025 -0.66230492 -2225.4131 0 629500 -2225.4131 -2225.4131 -0.51884922 -1.1871507 0.070806469 -0.44020346 -2225.4131 0 629600 -2225.4131 -2225.4131 -0.043757288 -0.06188159 -0.026815868 -0.042574407 -2225.4131 0 629700 -2225.4131 -2225.4131 -0.11113318 -0.1615905 0.054747049 -0.22655608 -2225.4131 0 629800 -2225.4131 -2225.4131 -0.018538226 -0.0064306066 -0.020827604 -0.028356467 -2225.4131 0 629900 -2225.4131 -2225.4131 -0.069381809 -0.11026152 0.003397694 -0.1012816 -2225.4131 0 630000 -2225.4131 -2225.4131 -0.0030221039 0.0048292532 0.007651096 -0.021546661 -2225.4131 0 630060 -2225.4131 -2225.4131 0.023040109 0.0030553335 0.022314373 0.043750621 -2225.4131 0 Loop time of 4.0301 on 1 procs for 1125 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.33262 -2225.41313737 -2225.41313737 Force two-norm initial, final = 17.2787 0.000169218 Force max component initial, final = 16.6273 0.000144375 Final line search alpha, max atom move = 1 0.000144375 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6916 | 2.6916 | 2.6916 | 0.0 | 66.79 Neigh | 0.80362 | 0.80362 | 0.80362 | 0.0 | 19.94 Comm | 0.18663 | 0.18663 | 0.18663 | 0.0 | 4.63 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.01 Modify | 0.0019863 | 0.0019863 | 0.0019863 | 0.0 | 0.05 Other | | 0.3458 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 362 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630060 -2224.4722 -2224.4722 1459.7109 -598.34406 603.27698 4374.1996 -2224.4722 0 630100 -2224.5301 -2224.5301 -54.347764 -34.635316 -50.275757 -78.13222 -2224.5301 0 630200 -2224.5331 -2224.5331 -14.361576 -34.369487 -24.700985 15.985746 -2224.5331 0 630300 -2224.5333 -2224.5333 -19.669375 -36.367587 2.6703336 -25.310873 -2224.5333 0 630400 -2224.5333 -2224.5333 -1.8113987 3.4870445 -5.5420898 -3.3791509 -2224.5333 0 630500 -2224.5334 -2224.5334 -0.17812972 -0.90773662 -0.2588295 0.63217694 -2224.5334 0 630600 -2224.5334 -2224.5334 -0.078309989 -0.37590155 -0.076554414 0.21752599 -2224.5334 0 630700 -2224.5334 -2224.5334 -0.2849432 -0.1921823 -0.29920369 -0.3634436 -2224.5334 0 630800 -2224.5334 -2224.5334 -0.0025161868 -0.22420996 0.17247289 0.044188516 -2224.5334 0 630900 -2224.5334 -2224.5334 0.042299691 0.10011059 0.05847388 -0.031685399 -2224.5334 0 631000 -2224.5334 -2224.5334 0.054976165 0.050180191 0.060827358 0.053920945 -2224.5334 0 631029 -2224.5334 -2224.5334 -0.059512613 -0.043936316 -0.057431788 -0.077169736 -2224.5334 0 Loop time of 3.69709 on 1 procs for 969 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 = -2224.4722036 -2224.53335041 -2224.53335041 Force two-norm initial, final = 14.9898 0.000427737 Force max component initial, final = 14.4404 0.000254751 Final line search alpha, max atom move = 1 0.000254751 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5215 | 2.5215 | 2.5215 | 0.0 | 68.20 Neigh | 0.75739 | 0.75739 | 0.75739 | 0.0 | 20.49 Comm | 0.15202 | 0.15202 | 0.15202 | 0.0 | 4.11 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.01 Modify | 0.0016193 | 0.0016193 | 0.0016193 | 0.0 | 0.04 Other | | 0.264 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 325 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631029 -2223.7766 -2223.7766 1191.7736 -474.44015 477.1882 3572.5728 -2223.7766 0 631100 -2223.8165 -2223.8165 88.76089 -128.40417 86.161516 308.52532 -2223.8165 0 631200 -2223.8175 -2223.8175 1.5409027 53.010679 32.321293 -80.709264 -2223.8175 0 631300 -2223.8175 -2223.8175 -0.62460357 -0.45779581 -0.85289662 -0.56311827 -2223.8175 0 631400 -2223.8175 -2223.8175 0.64786695 -1.2783861 1.6408791 1.5811078 -2223.8175 0 631500 -2223.8175 -2223.8175 1.7123184 1.3853454 1.0469648 2.7046449 -2223.8175 0 631600 -2223.8175 -2223.8175 0.15402702 1.3127859 -0.73741681 -0.11328805 -2223.8175 0 631700 -2223.8175 -2223.8175 -0.067405285 -0.55040539 0.032248994 0.31594054 -2223.8175 0 631800 -2223.8175 -2223.8175 0.035705527 0.19034717 -0.091086251 0.0078556645 -2223.8175 0 631864 -2223.8175 -2223.8175 0.074522263 0.065122597 -0.14632969 0.30477389 -2223.8175 0 Loop time of 2.37924 on 1 procs for 835 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 = -2223.77656856 -2223.81753549 -2223.81753549 Force two-norm initial, final = 12.2299 0.00119969 Force max component initial, final = 11.7977 0.00100644 Final line search alpha, max atom move = 1 0.00100644 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6383 | 1.6383 | 1.6383 | 0.0 | 68.86 Neigh | 0.35883 | 0.35883 | 0.35883 | 0.0 | 15.08 Comm | 0.10757 | 0.10757 | 0.10757 | 0.0 | 4.52 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Modify | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 0.06 Other | | 0.2728 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 318 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631864 -2223.2529 -2223.2529 892.1475 -367.15223 349.24985 2694.3449 -2223.2529 0 631900 -2223.2747 -2223.2747 -69.51484 49.161274 -144.42816 -113.27764 -2223.2747 0 632000 -2223.2764 -2223.2764 1.525091 9.4555179 -1.9177468 -2.9624979 -2223.2764 0 632100 -2223.2765 -2223.2765 -2.1171529 0.28580135 -2.3760256 -4.2612344 -2223.2765 0 632200 -2223.2765 -2223.2765 -0.35913118 -2.2730479 -0.6871952 1.8828495 -2223.2765 0 632300 -2223.2765 -2223.2765 -0.0026287175 0.00060938135 -0.0031377785 -0.0053577555 -2223.2765 0 632331 -2223.2765 -2223.2765 0.0021348187 0.0030565228 0.00059216298 0.0027557703 -2223.2765 0 Loop time of 1.79352 on 1 procs for 467 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 = -2223.25291565 -2223.27650623 -2223.27650623 Force two-norm initial, final = 9.22309 1.99961e-05 Force max component initial, final = 8.8999 1.00986e-05 Final line search alpha, max atom move = 1 1.00986e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97291 | 0.97291 | 0.97291 | 0.0 | 54.25 Neigh | 0.58939 | 0.58939 | 0.58939 | 0.0 | 32.86 Comm | 0.069112 | 0.069112 | 0.069112 | 0.0 | 3.85 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.05 Other | | 0.161 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 266 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632331 -2222.9055 -2222.9055 574.43645 -280.73042 223.46431 1780.5755 -2222.9055 0 632400 -2222.9156 -2222.9156 7.1580313 4.561082 9.9990716 6.9139402 -2222.9156 0 632500 -2222.9159 -2222.9159 13.207251 24.337516 0.85143512 14.432801 -2222.9159 0 632600 -2222.9159 -2222.9159 -0.83416009 -1.7167097 -1.2611448 0.47537428 -2222.9159 0 632700 -2222.9159 -2222.9159 -0.048000248 -0.11993817 -1.4732459 1.4491833 -2222.9159 0 632800 -2222.9159 -2222.9159 -0.067625812 -0.011984288 -0.10105155 -0.089841594 -2222.9159 0 632811 -2222.9159 -2222.9159 0.03025303 0.03548761 0.081114022 -0.025842543 -2222.9159 0 Loop time of 1.86184 on 1 procs for 480 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 = -2222.90548612 -2222.91593742 -2222.91593742 Force two-norm initial, final = 6.11085 0.000398986 Force max component initial, final = 5.88277 0.000268022 Final line search alpha, max atom move = 1 0.000268022 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1791 | 1.1791 | 1.1791 | 0.0 | 63.33 Neigh | 0.41907 | 0.41907 | 0.41907 | 0.0 | 22.51 Comm | 0.074644 | 0.074644 | 0.074644 | 0.0 | 4.01 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.05 Other | | 0.188 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 258 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632811 -2222.7341 -2222.7341 302.89612 -105.69753 111.32783 903.05805 -2222.7341 0 632900 -2222.7368 -2222.7368 -20.834423 63.075129 19.871581 -145.44998 -2222.7368 0 633000 -2222.7368 -2222.7368 -0.4651066 0.57371729 -1.0577626 -0.91127452 -2222.7368 0 633100 -2222.7368 -2222.7368 1.9243564 3.2197984 4.9880667 -2.4347959 -2222.7368 0 633200 -2222.7368 -2222.7368 0.02427979 -0.049044479 -0.095339862 0.21722371 -2222.7368 0 633300 -2222.7368 -2222.7368 -0.001215135 -0.00045699 -0.00073012754 -0.0024582876 -2222.7368 0 633400 -2222.7368 -2222.7368 1.2187238e-06 -8.6422072e-06 -4.4332536e-06 1.6731632e-05 -2222.7368 0 633415 -2222.7368 -2222.7368 -2.6802074e-06 -8.0675165e-06 -5.2021872e-06 5.2290816e-06 -2222.7368 0 Loop time of 1.41371 on 1 procs for 604 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 = -2222.73414438 -2222.73683479 -2222.73683479 Force two-norm initial, final = 3.08009 1.28167e-07 Force max component initial, final = 2.98398 2.89716e-08 Final line search alpha, max atom move = 1 2.89716e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86032 | 0.86032 | 0.86032 | 0.0 | 60.86 Neigh | 0.34509 | 0.34509 | 0.34509 | 0.0 | 24.41 Comm | 0.080481 | 0.080481 | 0.080481 | 0.0 | 5.69 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.07 Other | | 0.1267 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 255 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633415 -2222.739 -2222.739 -12.247718 -12.629477 -4.6902424 -19.423435 -2222.739 0 633500 -2222.739 -2222.739 0.11940706 0.3270418 -0.14553816 0.17671754 -2222.739 0 633600 -2222.739 -2222.739 -0.0036018939 -0.0013691285 0.01799432 -0.027430873 -2222.739 0 633700 -2222.739 -2222.739 -0.051974378 -0.057885156 -0.10273572 0.0046977471 -2222.739 0 633800 -2222.739 -2222.739 0.00015757275 0.00015744902 0.0001630905 0.00015217874 -2222.739 0 633900 -2222.739 -2222.739 -1.6357743e-07 1.2595983e-06 8.2254671e-07 -2.5728773e-06 -2222.739 0 633957 -2222.739 -2222.739 -2.0599815e-08 -5.0927028e-08 4.4149181e-09 -1.5287335e-08 -2222.739 0 Loop time of 1.19215 on 1 procs for 542 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 = -2222.73899721 -2222.73899758 -2222.73899758 Force two-norm initial, final = 0.0781797 4.2268e-10 Force max component initial, final = 0.0641856 1.6829e-10 Final line search alpha, max atom move = 1 1.6829e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 86.60 Neigh | 0.020356 | 0.020356 | 0.020356 | 0.0 | 1.71 Comm | 0.043405 | 0.043405 | 0.043405 | 0.0 | 3.64 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.07 Other | | 0.09503 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633957 -2222.9198 -2222.9198 -297.90306 147.94836 -117.06644 -924.5911 -2222.9198 0 634000 -2222.9223 -2222.9223 0.7545023 -16.255421 -19.665594 38.184523 -2222.9223 0 634100 -2222.9225 -2222.9225 2.5103435 6.0826091 -0.78525723 2.2336788 -2222.9225 0 634200 -2222.9225 -2222.9225 -0.43793713 5.5885374 1.1305533 -8.0329021 -2222.9225 0 634244 -2222.9225 -2222.9225 -0.056257471 -0.38660281 -0.14003861 0.35786901 -2222.9225 0 Loop time of 0.777927 on 1 procs for 287 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 = -2222.91977735 -2222.92246613 -2222.92246613 Force two-norm initial, final = 3.16761 0.00194679 Force max component initial, final = 3.05534 0.00127744 Final line search alpha, max atom move = 1 0.00127744 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44867 | 0.44867 | 0.44867 | 0.0 | 57.67 Neigh | 0.2531 | 0.2531 | 0.2531 | 0.0 | 32.53 Comm | 0.031132 | 0.031132 | 0.031132 | 0.0 | 4.00 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.05 Other | | 0.04451 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 204 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634244 -2223.2767 -2223.2767 -547.32911 269.54962 -214.46722 -1697.0697 -2223.2767 0 634300 -2223.2865 -2223.2865 -72.727341 -199.63468 -9.1850054 -9.3623323 -2223.2865 0 634400 -2223.2868 -2223.2868 -5.9176281 -12.935124 0.39677283 -5.2145336 -2223.2868 0 634500 -2223.2868 -2223.2868 -10.399483 -8.1830217 -2.0209811 -20.994448 -2223.2868 0 634600 -2223.2868 -2223.2868 -1.8067267 -2.2609995 -1.9328885 -1.2262921 -2223.2868 0 634700 -2223.2868 -2223.2868 -0.040029252 0.18960506 -0.99735749 0.68766468 -2223.2868 0 634800 -2223.2868 -2223.2868 0.015236183 0.027513455 0.033491892 -0.0152968 -2223.2868 0 634900 -2223.2868 -2223.2868 0.006242133 0.018226904 0.0069165829 -0.0064170881 -2223.2868 0 634982 -2223.2868 -2223.2868 0.016621598 0.12253829 0.023928418 -0.09660191 -2223.2868 0 Loop time of 1.92221 on 1 procs for 738 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 = -2223.27665154 -2223.28678731 -2223.28678731 Force two-norm initial, final = 5.82544 0.00052311 Force max component initial, final = 5.60761 0.000404839 Final line search alpha, max atom move = 1 0.000404839 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2762 | 1.2762 | 1.2762 | 0.0 | 66.39 Neigh | 0.39721 | 0.39721 | 0.39721 | 0.0 | 20.66 Comm | 0.06519 | 0.06519 | 0.06519 | 0.0 | 3.39 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.06 Other | | 0.1822 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 289 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634982 -2223.8079 -2223.8079 -827.94534 335.01327 -318.97796 -2499.8713 -2223.8079 0 635000 -2223.8271 -2223.8271 -52.664928 -92.955738 -82.299231 17.260185 -2223.8271 0 635100 -2223.8301 -2223.8301 -10.92939 4.3497503 8.4336146 -45.571534 -2223.8301 0 635200 -2223.8302 -2223.8302 3.0954284 8.8384889 4.6122763 -4.1644801 -2223.8302 0 635300 -2223.8302 -2223.8302 1.1962114 0.87494774 0.79709094 1.9165957 -2223.8302 0 635400 -2223.8302 -2223.8302 -1.138351 -2.356378 -0.97148371 -0.087191291 -2223.8302 0 635500 -2223.8302 -2223.8302 0.36864616 0.187436 0.61397541 0.30452707 -2223.8302 0 635600 -2223.8302 -2223.8302 0.17478013 0.23849939 -0.056047999 0.34188899 -2223.8302 0 635700 -2223.8302 -2223.8302 0.63271109 -0.84516375 1.6703316 1.0729654 -2223.8302 0 635800 -2223.8302 -2223.8302 0.5315824 1.141359 -0.025880959 0.47926919 -2223.8302 0 635900 -2223.8302 -2223.8302 0.091397616 0.29852035 0.05640996 -0.080737459 -2223.8302 0 635980 -2223.8302 -2223.8302 -0.060370236 -0.12131749 -0.14080222 0.081008999 -2223.8302 0 Loop time of 2.85585 on 1 procs for 998 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 = -2223.80787884 -2223.83024194 -2223.83024194 Force two-norm initial, final = 8.55262 0.000697486 Force max component initial, final = 8.25919 0.000465103 Final line search alpha, max atom move = 1 0.000465103 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9139 | 1.9139 | 1.9139 | 0.0 | 67.02 Neigh | 0.56178 | 0.56178 | 0.56178 | 0.0 | 19.67 Comm | 0.13449 | 0.13449 | 0.13449 | 0.0 | 4.71 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.01 Modify | 0.0016603 | 0.0016603 | 0.0016603 | 0.0 | 0.06 Other | | 0.2437 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 321 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635980 -2224.511 -2224.511 -1075.5952 406.38794 -412.7811 -3220.3925 -2224.511 0 636000 -2224.5443 -2224.5443 -282.46828 -577.21291 72.470201 -342.66214 -2224.5443 0 636100 -2224.5489 -2224.5489 44.641822 113.52835 72.352886 -51.955774 -2224.5489 0 636200 -2224.5492 -2224.5492 -0.85694517 -0.75336778 -0.93431389 -0.88315383 -2224.5492 0 636300 -2224.5492 -2224.5492 -1.3039359 -2.3027669 0.34048988 -1.9495308 -2224.5492 0 636400 -2224.5492 -2224.5492 0.617081 0.41294412 0.33245012 1.1058488 -2224.5492 0 636500 -2224.5492 -2224.5492 0.00027364705 -0.0043137657 0.0019723333 0.0031623736 -2224.5492 0 636582 -2224.5492 -2224.5492 -0.00021421534 -0.0013464163 -0.00038165723 0.0010854275 -2224.5492 0 Loop time of 1.96917 on 1 procs for 602 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.5110278 -2224.54922737 -2224.54922737 Force two-norm initial, final = 11.0099 7.01543e-06 Force max component initial, final = 10.6375 4.44609e-06 Final line search alpha, max atom move = 1 4.44609e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1031 | 1.1031 | 1.1031 | 0.0 | 56.02 Neigh | 0.48162 | 0.48162 | 0.48162 | 0.0 | 24.46 Comm | 0.138 | 0.138 | 0.138 | 0.0 | 7.01 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.05 Other | | 0.2451 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 286 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636582 -2225.3756 -2225.3756 -1283.9818 525.54186 -505.6012 -3871.8861 -2225.3756 0 636600 -2225.4238 -2225.4238 -277.3895 -948.05781 -813.874 929.76331 -2225.4238 0 636700 -2225.4311 -2225.4311 -79.239051 -253.24009 -35.232104 50.755039 -2225.4311 0 636800 -2225.4316 -2225.4316 -13.975206 -20.294881 76.27135 -97.902086 -2225.4316 0 636900 -2225.4317 -2225.4317 -22.465401 -30.565031 -26.986179 -9.844994 -2225.4317 0 637000 -2225.4317 -2225.4317 1.0902079 2.5031699 -1.2199872 1.9874412 -2225.4317 0 637100 -2225.4317 -2225.4317 0.067678029 0.059295159 0.082950017 0.06078891 -2225.4317 0 637200 -2225.4317 -2225.4317 -0.012428611 -0.0069422733 0.0077184858 -0.038062046 -2225.4317 0 637300 -2225.4317 -2225.4317 0.0015178117 -0.0077541892 0.0015810947 0.01072653 -2225.4317 0 637400 -2225.4317 -2225.4317 -0.00014215665 -0.0013638127 -3.1993261e-05 0.00096933598 -2225.4317 0 637500 -2225.4317 -2225.4317 -6.0203003e-05 -5.9571436e-05 -4.160463e-05 -7.9432945e-05 -2225.4317 0 637583 -2225.4317 -2225.4317 5.5374443e-07 -3.538153e-06 5.5492159e-06 -3.4982964e-07 -2225.4317 0 Loop time of 3.98608 on 1 procs for 1001 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 = -2225.3755553 -2225.43170138 -2225.43170138 Force two-norm initial, final = 13.2549 2.48008e-08 Force max component initial, final = 12.7861 1.83202e-08 Final line search alpha, max atom move = 1 1.83202e-08 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4209 | 2.4209 | 2.4209 | 0.0 | 60.73 Neigh | 0.96087 | 0.96087 | 0.96087 | 0.0 | 24.11 Comm | 0.25706 | 0.25706 | 0.25706 | 0.0 | 6.45 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.01 Modify | 0.0017581 | 0.0017581 | 0.0017581 | 0.0 | 0.04 Other | | 0.345 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 436 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637583 -2226.3763 -2226.3763 -1460.5895 602.86632 -614.33893 -4370.296 -2226.3763 0 637600 -2226.4394 -2226.4394 185.58593 49.381524 -833.989 1341.3653 -2226.4394 0 637700 -2226.4488 -2226.4488 9.3672473 -106.41941 10.478972 124.04218 -2226.4488 0 637800 -2226.4493 -2226.4493 -1.4295698 -0.70175098 -1.6958969 -1.8910615 -2226.4493 0 637900 -2226.4493 -2226.4493 0.64624386 -0.59692462 1.7050214 0.8306348 -2226.4493 0 638000 -2226.4493 -2226.4493 0.20267601 0.08176738 0.25229711 0.27396356 -2226.4493 0 638100 -2226.4493 -2226.4493 0.34783356 0.48560297 0.54182419 0.016073523 -2226.4493 0 638200 -2226.4493 -2226.4493 0.078422896 -0.31543956 -0.045742981 0.59645123 -2226.4493 0 638300 -2226.4493 -2226.4493 -0.0071152509 -0.0099121028 -0.0053908902 -0.0060427597 -2226.4493 0 638400 -2226.4493 -2226.4493 -0.003776816 -0.0084997339 -0.0030447951 0.00021408104 -2226.4493 0 638446 -2226.4493 -2226.4493 -0.012002407 -0.014560513 -0.01157776 -0.0098689482 -2226.4493 0 Loop time of 3.13278 on 1 procs for 863 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.37629413 -2226.44931766 -2226.44931766 Force two-norm initial, final = 14.9836 7.10506e-05 Force max component initial, final = 14.4275 4.80467e-05 Final line search alpha, max atom move = 1 4.80467e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.925 | 1.925 | 1.925 | 0.0 | 61.45 Neigh | 0.75643 | 0.75643 | 0.75643 | 0.0 | 24.15 Comm | 0.17313 | 0.17313 | 0.17313 | 0.0 | 5.53 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.01 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.05 Other | | 0.2763 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 340 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638446 -2227.4642 -2227.4642 -1584.2901 630.24853 -711.82 -4671.2989 -2227.4642 0 638500 -2227.5434 -2227.5434 88.474325 -71.392098 -36.061168 372.87624 -2227.5434 0 638600 -2227.5473 -2227.5473 93.634218 201.52944 -47.24676 126.61998 -2227.5473 0 638700 -2227.5478 -2227.5478 -24.232494 -37.409495 -22.174557 -13.113429 -2227.5478 0 638800 -2227.5479 -2227.5479 -8.67761 16.076627 -22.731554 -19.377903 -2227.5479 0 638900 -2227.5479 -2227.5479 0.0034738035 0.077343975 -0.28664858 0.21972601 -2227.5479 0 639000 -2227.5479 -2227.5479 0.34141606 -0.19893955 0.29124124 0.93194649 -2227.5479 0 639100 -2227.5479 -2227.5479 0.071776951 -0.13938434 0.072305863 0.28240933 -2227.5479 0 639200 -2227.5479 -2227.5479 -0.0001137011 0.0044129382 -0.005267999 0.00051395755 -2227.5479 0 639300 -2227.5479 -2227.5479 -0.002679315 -0.0081940515 -0.0069118369 0.0070679435 -2227.5479 0 639382 -2227.5479 -2227.5479 -7.8767182e-05 0.00071338829 0.0016145082 -0.0025641981 -2227.5479 0 Loop time of 2.35427 on 1 procs for 936 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 = -2227.46415144 -2227.54789097 -2227.54789097 Force two-norm initial, final = 16.0292 1.038e-05 Force max component initial, final = 15.4158 8.46256e-06 Final line search alpha, max atom move = 1 8.46256e-06 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5056 | 1.5056 | 1.5056 | 0.0 | 63.95 Neigh | 0.52578 | 0.52578 | 0.52578 | 0.0 | 22.33 Comm | 0.12434 | 0.12434 | 0.12434 | 0.0 | 5.28 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.02 Modify | 0.017323 | 0.017323 | 0.017323 | 0.0 | 0.74 Other | | 0.1808 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 416 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639382 -2228.5473 -2228.5473 -1515.079 688.1268 -752.88241 -4480.4815 -2228.5473 0 639400 -2228.6134 -2228.6134 -179.05855 -207.59585 -94.931562 -234.64825 -2228.6134 0 639500 -2228.6258 -2228.6258 73.923921 151.58713 -63.452793 133.63743 -2228.6258 0 639600 -2228.6267 -2228.6267 -2.1636276 -1.1252476 -2.7995962 -2.5660389 -2228.6267 0 639700 -2228.6267 -2228.6267 -4.8044859 -6.5541021 -3.0459884 -4.813367 -2228.6267 0 639800 -2228.6267 -2228.6267 -1.2016676 -0.55872967 -1.9915466 -1.0547266 -2228.6267 0 639900 -2228.6267 -2228.6267 -0.095715775 -0.23763521 0.15425377 -0.20376589 -2228.6267 0 640000 -2228.6267 -2228.6267 -0.10187772 0.05242352 0.06391798 -0.42197466 -2228.6267 0 640100 -2228.6267 -2228.6267 -0.071378315 -0.07366161 -0.067942399 -0.072530935 -2228.6267 0 640200 -2228.6267 -2228.6267 0.005703654 -0.0078301404 0.034342209 -0.0094011067 -2228.6267 0 640300 -2228.6267 -2228.6267 -0.01932316 -0.01042148 -0.012470951 -0.035077049 -2228.6267 0 640400 -2228.6267 -2228.6267 -0.0069684553 -0.0050207354 -0.0031557327 -0.012728898 -2228.6267 0 640500 -2228.6267 -2228.6267 -0.0013471792 -0.0016909462 -0.0011595202 -0.0011910712 -2228.6267 0 640600 -2228.6267 -2228.6267 -2.3591005e-05 -0.00026449518 -0.00015553731 0.00034925948 -2228.6267 0 640611 -2228.6267 -2228.6267 2.2881447e-05 0.00025708498 -0.00034678551 0.00015834487 -2228.6267 0 Loop time of 3.25343 on 1 procs for 1229 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 = -2228.54733903 -2228.62671469 -2228.62671469 Force two-norm initial, final = 15.4546 1.54234e-06 Force max component initial, final = 14.7805 1.14371e-06 Final line search alpha, max atom move = 1 1.14371e-06 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2874 | 2.2874 | 2.2874 | 0.0 | 70.31 Neigh | 0.5365 | 0.5365 | 0.5365 | 0.0 | 16.49 Comm | 0.13226 | 0.13226 | 0.13226 | 0.0 | 4.07 Output | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.02 Modify | 0.0025322 | 0.0025322 | 0.0025322 | 0.0 | 0.08 Other | | 0.2941 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 Neighbor list builds = 309 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640611 -2229.4767 -2229.4767 -1299.827 674.14162 -758.41404 -3815.2085 -2229.4767 0 640700 -2229.5317 -2229.5317 -101.16555 60.679347 -20.386755 -343.78924 -2229.5317 0 640800 -2229.5334 -2229.5334 -62.697263 -77.369933 1.1906782 -111.91254 -2229.5334 0 640900 -2229.5334 -2229.5334 -0.83171097 -0.53026066 -3.0998174 1.1349452 -2229.5334 0 641000 -2229.5334 -2229.5334 -0.39229463 0.20455647 -0.46560223 -0.91583812 -2229.5334 0 641100 -2229.5334 -2229.5334 0.011034402 0.36355817 -0.30309573 -0.02735923 -2229.5334 0 641200 -2229.5334 -2229.5334 -0.15394459 -0.25277794 -0.15700504 -0.052050784 -2229.5334 0 641300 -2229.5334 -2229.5334 0.0079108162 0.011690689 -0.0026031032 0.014644863 -2229.5334 0 641400 -2229.5334 -2229.5334 -0.021531945 -0.023507925 -0.018801901 -0.022286009 -2229.5334 0 641500 -2229.5334 -2229.5334 -0.0036855736 -0.0036008301 -0.0052791335 -0.0021767573 -2229.5334 0 641589 -2229.5334 -2229.5334 -0.0053705384 -0.0028739801 -0.0098964115 -0.0033412235 -2229.5334 0 Loop time of 2.63861 on 1 procs for 978 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 = -2229.47672151 -2229.53343451 -2229.53343451 Force two-norm initial, final = 13.2673 4.54038e-05 Force max component initial, final = 12.5815 3.26296e-05 Final line search alpha, max atom move = 1 3.26296e-05 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6955 | 1.6955 | 1.6955 | 0.0 | 64.26 Neigh | 0.54382 | 0.54382 | 0.54382 | 0.0 | 20.61 Comm | 0.12939 | 0.12939 | 0.12939 | 0.0 | 4.90 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.02 Modify | 0.001955 | 0.001955 | 0.001955 | 0.0 | 0.07 Other | | 0.2675 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 340 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641589 -2230.0553 -2230.0553 -779.97666 657.58425 -694.91383 -2302.6004 -2230.0553 0 641600 -2230.0706 -2230.0706 1129.9004 1826.6505 956.15499 606.89588 -2230.0706 0 641700 -2230.0758 -2230.0758 -27.060347 -30.362739 -17.492648 -33.325653 -2230.0758 0 641800 -2230.0762 -2230.0762 0.034593769 7.1524327 -8.9024185 1.8537671 -2230.0762 0 641900 -2230.0762 -2230.0762 -6.521067 -12.844093 -5.4914345 -1.2276737 -2230.0762 0 642000 -2230.0762 -2230.0762 3.0482867 4.7740328 0.17532022 4.195507 -2230.0762 0 642100 -2230.0762 -2230.0762 -0.14318777 -0.10550961 -0.16371911 -0.16033459 -2230.0762 0 642200 -2230.0762 -2230.0762 0.1751696 0.17639376 0.52259776 -0.17348273 -2230.0762 0 642259 -2230.0762 -2230.0762 0.018554942 0.024201494 0.041398523 -0.0099351926 -2230.0762 0 Loop time of 1.82501 on 1 procs for 670 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 = -2230.05527705 -2230.07622036 -2230.07622036 Force two-norm initial, final = 8.36959 0.000219207 Force max component initial, final = 7.59119 0.000136473 Final line search alpha, max atom move = 1 0.000136473 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2026 | 1.2026 | 1.2026 | 0.0 | 65.89 Neigh | 0.38953 | 0.38953 | 0.38953 | 0.0 | 21.34 Comm | 0.074028 | 0.074028 | 0.074028 | 0.0 | 4.06 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.02 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.07 Other | | 0.1573 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48578 ave 48578 max 48578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48578 Ave neighs/atom = 418.776 Neighbor list builds = 248 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642259 -2230.0876 -2230.0876 -10.865125 591.93291 -543.98609 -80.54219 -2230.0876 0 642300 -2230.0878 -2230.0878 -1.0878127 5.4384308 -7.4099063 -1.2919628 -2230.0878 0 642400 -2230.0878 -2230.0878 -1.1999837 1.6557072 -1.7183262 -3.5373323 -2230.0878 0 642500 -2230.0878 -2230.0878 -0.58778486 -1.9391648 1.4200112 -1.244201 -2230.0878 0 642600 -2230.0878 -2230.0878 0.45982205 -0.044524958 0.58655726 0.83743386 -2230.0878 0 642700 -2230.0878 -2230.0878 0.046322687 0.076461613 0.046164346 0.016342103 -2230.0878 0 642708 -2230.0878 -2230.0878 -0.029589341 -0.032145451 0.007357467 -0.063980039 -2230.0878 0 Loop time of 1.34856 on 1 procs for 449 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 = -2230.08760811 -2230.08779626 -2230.08779626 Force two-norm initial, final = 2.66395 0.000255082 Force max component initial, final = 1.95116 0.000210895 Final line search alpha, max atom move = 1 0.000210895 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86943 | 0.86943 | 0.86943 | 0.0 | 64.47 Neigh | 0.2431 | 0.2431 | 0.2431 | 0.0 | 18.03 Comm | 0.064982 | 0.064982 | 0.064982 | 0.0 | 4.82 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.06 Other | | 0.17 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 192 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642708 -2229.497 -2229.497 887.74765 426.51438 -275.81632 2512.5449 -2229.497 0 642800 -2229.5193 -2229.5193 -17.265543 -6.0124013 -1.7694266 -44.0148 -2229.5193 0 642900 -2229.5195 -2229.5195 0.17280261 -0.87311187 2.3083706 -0.91685093 -2229.5195 0 643000 -2229.5196 -2229.5196 -0.63977267 0.85694987 -2.5581376 -0.21813025 -2229.5196 0 643100 -2229.5196 -2229.5196 7.0983824 12.371346 10.610217 -1.6864163 -2229.5196 0 643200 -2229.5196 -2229.5196 0.11844848 -0.0029920369 0.087485876 0.27085161 -2229.5196 0 643300 -2229.5196 -2229.5196 -0.042125817 -0.023559312 -0.089048964 -0.013769177 -2229.5196 0 643340 -2229.5196 -2229.5196 -0.0034587373 -0.010433044 -0.0013690433 0.0014258749 -2229.5196 0 Loop time of 1.30331 on 1 procs for 632 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 = -2229.49703798 -2229.51955602 -2229.51955602 Force two-norm initial, final = 8.62417 6.06911e-05 Force max component initial, final = 8.28194 3.43962e-05 Final line search alpha, max atom move = 1 3.43962e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84978 | 0.84978 | 0.84978 | 0.0 | 65.20 Neigh | 0.2777 | 0.2777 | 0.2777 | 0.0 | 21.31 Comm | 0.052823 | 0.052823 | 0.052823 | 0.0 | 4.05 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.07 Other | | 0.1219 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 Neighbor list builds = 288 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643340 -2228.394 -2228.394 1678.1302 229.67297 -51.903218 4856.6208 -2228.394 0 643400 -2228.4707 -2228.4707 -38.457944 -24.46314 -72.835612 -18.075079 -2228.4707 0 643500 -2228.474 -2228.474 37.857775 122.42928 17.788602 -26.644558 -2228.474 0 643600 -2228.474 -2228.474 -6.6800659 -17.013416 -2.0669693 -0.95981288 -2228.474 0 643700 -2228.474 -2228.474 -0.62875712 18.157343 -7.1721622 -12.871453 -2228.474 0 643800 -2228.474 -2228.474 -1.5787106 -1.5323609 -2.1957844 -1.0079865 -2228.474 0 643900 -2228.474 -2228.474 -0.06535971 -0.22770702 0.0070096029 0.02461829 -2228.474 0 644000 -2228.474 -2228.474 0.01119211 0.34714145 -0.31747517 0.0039100544 -2228.474 0 644100 -2228.474 -2228.474 -0.11260171 -0.16686487 -0.12309109 -0.047849166 -2228.474 0 644188 -2228.474 -2228.474 -0.01821893 -0.035941122 -0.019195826 0.00048015676 -2228.474 0 Loop time of 1.59808 on 1 procs for 848 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 = -2228.39404266 -2228.47404345 -2228.47404345 Force two-norm initial, final = 16.3724 0.00013859 Force max component initial, final = 16.0114 0.00011854 Final line search alpha, max atom move = 1 0.00011854 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0755 | 1.0755 | 1.0755 | 0.0 | 67.30 Neigh | 0.30209 | 0.30209 | 0.30209 | 0.0 | 18.90 Comm | 0.071847 | 0.071847 | 0.071847 | 0.0 | 4.50 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.02 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.08 Other | | 0.147 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 Neighbor list builds = 314 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644188 -2227.0108 -2227.0108 2195.2654 -52.654538 146.91238 6491.5383 -2227.0108 0 644200 -2227.1192 -2227.1192 -414.36091 -482.90441 -522.2369 -237.94141 -2227.1192 0 644300 -2227.1426 -2227.1426 623.85991 421.42783 1068.9649 381.18702 -2227.1426 0 644400 -2227.1453 -2227.1453 26.913857 27.682854 10.044007 43.01471 -2227.1453 0 644500 -2227.1454 -2227.1454 -1.4285865 0.91834222 -2.468811 -2.7352909 -2227.1454 0 644600 -2227.1454 -2227.1454 -0.9913453 -1.3362908 -0.10093756 -1.5368076 -2227.1454 0 644700 -2227.1454 -2227.1454 -1.9606996 -2.9644773 1.3774116 -4.295033 -2227.1454 0 644800 -2227.1454 -2227.1454 -0.13243386 -0.17390923 0.060380381 -0.28377274 -2227.1454 0 644877 -2227.1454 -2227.1454 0.032389617 -0.029582487 -0.014663324 0.14141466 -2227.1454 0 Loop time of 1.72611 on 1 procs for 689 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 = -2227.0107918 -2227.14539345 -2227.14539345 Force two-norm initial, final = 21.8582 0.000616146 Force max component initial, final = 21.4084 0.000466333 Final line search alpha, max atom move = 1 0.000466333 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0016 | 1.0016 | 1.0016 | 0.0 | 58.03 Neigh | 0.43337 | 0.43337 | 0.43337 | 0.0 | 25.11 Comm | 0.083865 | 0.083865 | 0.083865 | 0.0 | 4.86 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.06 Other | | 0.2059 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 369 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644877 -2225.5596 -2225.5596 2423.4718 -183.64661 253.4725 7200.5895 -2225.5596 0 644900 -2225.7031 -2225.7031 -129.17358 -94.263086 -195.69844 -97.559213 -2225.7031 0 645000 -2225.7186 -2225.7186 16.971506 38.378589 -21.084016 33.619947 -2225.7186 0 645100 -2225.7201 -2225.7201 -5.8142633 -3.4852059 4.0188817 -17.976466 -2225.7201 0 645200 -2225.7202 -2225.7202 6.4189754 2.7233657 18.300747 -1.7671859 -2225.7202 0 645300 -2225.7202 -2225.7202 -1.0328845 -1.3977497 1.6529183 -3.3538221 -2225.7202 0 645400 -2225.7202 -2225.7202 -3.3499554 -2.9203962 -5.5115359 -1.6179341 -2225.7202 0 645500 -2225.7202 -2225.7202 -0.084257344 -0.21854942 0.21551302 -0.24973563 -2225.7202 0 645600 -2225.7202 -2225.7202 0.087312481 0.085489399 0.11667161 0.059776431 -2225.7202 0 645700 -2225.7202 -2225.7202 -0.02224371 -0.023275398 -0.036404081 -0.0070516518 -2225.7202 0 645800 -2225.7202 -2225.7202 0.00038370564 0.0034391014 0.00096085719 -0.0032488417 -2225.7202 0 645898 -2225.7202 -2225.7202 -0.00029868641 0.00036121538 -0.00029515427 -0.00096212034 -2225.7202 0 Loop time of 2.94125 on 1 procs for 1021 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 = -2225.55959375 -2225.72016648 -2225.72016648 Force two-norm initial, final = 24.2601 5.14133e-06 Force max component initial, final = 23.757 3.17413e-06 Final line search alpha, max atom move = 1 3.17413e-06 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.815 | 1.815 | 1.815 | 0.0 | 61.71 Neigh | 0.62571 | 0.62571 | 0.62571 | 0.0 | 21.27 Comm | 0.17577 | 0.17577 | 0.17577 | 0.0 | 5.98 Output | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.02 Modify | 0.0017049 | 0.0017049 | 0.0017049 | 0.0 | 0.06 Other | | 0.3226 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 Neighbor list builds = 436 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645898 -2224.1749 -2224.1749 2371.2157 -346.74767 293.77109 7166.6236 -2224.1749 0 645900 -2224.1841 -2224.1841 -71.981665 306.07649 311.46105 -833.48253 -2224.1841 0 646000 -2224.3302 -2224.3302 -63.070803 -68.865821 -79.745813 -40.600775 -2224.3302 0 646100 -2224.3315 -2224.3315 -5.7768118 -25.299595 17.060021 -9.0908617 -2224.3315 0 646200 -2224.3315 -2224.3315 -1.4556234 4.5549388 -7.7565339 -1.1652752 -2224.3315 0 646300 -2224.3315 -2224.3315 0.029144967 0.3759338 0.18600327 -0.47450216 -2224.3315 0 646400 -2224.3315 -2224.3315 -0.38164749 -0.30557652 -0.70257433 -0.13679163 -2224.3315 0 646500 -2224.3315 -2224.3315 0.0054673371 0.025895112 0.0077775071 -0.017270607 -2224.3315 0 646600 -2224.3315 -2224.3315 0.0021097368 0.0025663684 0.001185966 0.0025768761 -2224.3315 0 646700 -2224.3315 -2224.3315 -0.00036983247 -0.00043189577 -0.00022646519 -0.00045113645 -2224.3315 0 646777 -2224.3315 -2224.3315 -1.1892319e-07 -2.7276891e-06 6.2503031e-07 1.7458892e-06 -2224.3315 0 Loop time of 3.00042 on 1 procs for 879 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 = -2224.17489368 -2224.33154237 -2224.33154237 Force two-norm initial, final = 24.1717 2.35074e-08 Force max component initial, final = 23.6565 9.00932e-09 Final line search alpha, max atom move = 1 9.00932e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1636 | 2.1636 | 2.1636 | 0.0 | 72.11 Neigh | 0.45117 | 0.45117 | 0.45117 | 0.0 | 15.04 Comm | 0.092717 | 0.092717 | 0.092717 | 0.0 | 3.09 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.013747 | 0.013747 | 0.013747 | 0.0 | 0.46 Other | | 0.2788 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 291 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646777 -2223.8012 -2223.8012 828.82248 192.94783 -224.56402 2518.0836 -2223.8012 0 646800 -2223.8195 -2223.8195 -614.41018 -708.52989 -1307.2238 172.52319 -2223.8195 0 646900 -2223.8218 -2223.8218 16.120774 2.333551 25.427933 20.600838 -2223.8218 0 647000 -2223.822 -2223.822 1.5663999 11.774382 -9.0085035 1.9333212 -2223.822 0 647100 -2223.822 -2223.822 1.3048906 1.4708719 0.23435375 2.2094462 -2223.822 0 647200 -2223.822 -2223.822 -0.16027677 0.5052767 -1.0110591 0.024952136 -2223.822 0 647288 -2223.822 -2223.822 0.056604931 0.034684525 0.08022262 0.054907647 -2223.822 0 Loop time of 2.26021 on 1 procs for 511 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 = -2223.80124893 -2223.82198236 -2223.82198236 Force two-norm initial, final = 8.53291 0.000395741 Force max component initial, final = 8.3161 0.000264995 Final line search alpha, max atom move = 1 0.000264995 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2759 | 1.2759 | 1.2759 | 0.0 | 56.45 Neigh | 0.70082 | 0.70082 | 0.70082 | 0.0 | 31.01 Comm | 0.11687 | 0.11687 | 0.11687 | 0.0 | 5.17 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.04 Other | | 0.1655 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 354 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647288 -2222.4028 -2222.4028 2241.9348 -369.3169 235.12292 6859.9982 -2222.4028 0 647300 -2222.5152 -2222.5152 -344.56183 -327.92082 -339.46063 -366.30404 -2222.5152 0 647400 -2222.5419 -2222.5419 35.249767 -14.607914 35.822977 84.534237 -2222.5419 0 647500 -2222.5429 -2222.5429 0.78691099 6.6163112 -3.3203828 -0.93519544 -2222.5429 0 647600 -2222.5429 -2222.5429 -1.7254274 -1.9426488 -1.8086106 -1.4250227 -2222.5429 0 647700 -2222.5429 -2222.5429 1.8381859 -0.88407602 4.5025633 1.8960704 -2222.5429 0 647800 -2222.5429 -2222.5429 6.495742 6.6369766 3.7959381 9.0543113 -2222.5429 0 647900 -2222.5429 -2222.5429 0.78227383 0.78101323 1.0743308 0.49147748 -2222.5429 0 648000 -2222.5429 -2222.5429 0.072208589 0.74258164 0.70194534 -1.2279012 -2222.5429 0 648100 -2222.5429 -2222.5429 0.17171841 0.35872613 0.32143456 -0.16500546 -2222.5429 0 648200 -2222.5429 -2222.5429 -0.038749181 0.036417045 -0.029989286 -0.1226753 -2222.5429 0 648300 -2222.5429 -2222.5429 0.10066521 0.10401823 -0.22073528 0.41871269 -2222.5429 0 648400 -2222.5429 -2222.5429 -0.014105748 -0.050793865 0.023904707 -0.015428087 -2222.5429 0 648461 -2222.5429 -2222.5429 0.083483195 0.02752568 0.13223702 0.090686884 -2222.5429 0 Loop time of 2.92522 on 1 procs for 1173 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 = -2222.40282698 -2222.54294394 -2222.54294394 Force two-norm initial, final = 23.1311 0.00063195 Force max component initial, final = 22.6597 0.000436994 Final line search alpha, max atom move = 1 0.000436994 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8819 | 1.8819 | 1.8819 | 0.0 | 64.33 Neigh | 0.62952 | 0.62952 | 0.62952 | 0.0 | 21.52 Comm | 0.15026 | 0.15026 | 0.15026 | 0.0 | 5.14 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.02 Modify | 0.0021429 | 0.0021429 | 0.0021429 | 0.0 | 0.07 Other | | 0.2608 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 458 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648461 -2221.3279 -2221.3279 1911.3182 -431.47082 199.25112 5966.1742 -2221.3279 0 648500 -2221.4274 -2221.4274 29.826753 2.8587535 55.523705 31.097801 -2221.4274 0 648600 -2221.4347 -2221.4347 25.231297 -34.544188 343.25395 -233.01587 -2221.4347 0 648700 -2221.4352 -2221.4352 -4.1032613 -13.583348 -0.99959313 2.2731574 -2221.4352 0 648800 -2221.4352 -2221.4352 -4.0089927 -7.0208604 -4.0169648 -0.98915281 -2221.4352 0 648900 -2221.4352 -2221.4352 -0.74058368 -1.1064766 -2.1632599 1.0479855 -2221.4352 0 649000 -2221.4352 -2221.4352 0.38164348 -0.086357796 0.58389977 0.64738846 -2221.4352 0 649100 -2221.4352 -2221.4352 0.045167277 -0.050464742 0.096394743 0.089571828 -2221.4352 0 649200 -2221.4352 -2221.4352 -0.2757539 -0.21213332 -0.4314502 -0.18367818 -2221.4352 0 649300 -2221.4352 -2221.4352 0.038843239 0.006179887 0.20397759 -0.093627759 -2221.4352 0 649400 -2221.4352 -2221.4352 -0.0062522808 0.011687873 -0.044399336 0.013954621 -2221.4352 0 649500 -2221.4352 -2221.4352 0.0041558556 -0.022476952 0.022074634 0.012869885 -2221.4352 0 649600 -2221.4352 -2221.4352 0.0017464218 0.0045903035 -0.0017693859 0.002418348 -2221.4352 0 649700 -2221.4352 -2221.4352 6.7754011e-05 -0.00026308025 0.0002995154 0.00016682688 -2221.4352 0 649800 -2221.4352 -2221.4352 1.0801758e-05 1.4977222e-05 5.0052579e-05 -3.2624527e-05 -2221.4352 0 649900 -2221.4352 -2221.4352 -2.063199e-07 -9.1144765e-07 -1.0592744e-06 1.3517623e-06 -2221.4352 0 650000 -2221.4352 -2221.4352 2.9505972e-07 2.1884046e-07 3.2666803e-07 3.3967068e-07 -2221.4352 0 650005 -2221.4352 -2221.4352 -2.0092843e-08 -5.0179871e-08 -2.0865688e-08 1.0767029e-08 -2221.4352 0 Loop time of 3.38826 on 1 procs for 1544 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 = -2221.32789378 -2221.43518345 -2221.43518345 Force two-norm initial, final = 20.1462 4.9877e-10 Force max component initial, final = 19.717 1.65917e-10 Final line search alpha, max atom move = 1 1.65917e-10 Iterations, force evaluations = 1544 3088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4473 | 2.4473 | 2.4473 | 0.0 | 72.23 Neigh | 0.5006 | 0.5006 | 0.5006 | 0.0 | 14.77 Comm | 0.15127 | 0.15127 | 0.15127 | 0.0 | 4.46 Output | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.02 Modify | 0.0027297 | 0.0027297 | 0.0027297 | 0.0 | 0.08 Other | | 0.2856 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 336 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650005 -2220.4293 -2220.4293 1594.1367 -425.69497 179.66025 5028.4447 -2220.4293 0 650100 -2220.5052 -2220.5052 -84.749 -61.377678 -88.297926 -104.57139 -2220.5052 0 650200 -2220.5065 -2220.5065 0.5404682 -0.83663063 -1.1104488 3.5684841 -2220.5065 0 650300 -2220.5065 -2220.5065 -0.66780025 -0.64852114 -1.1687239 -0.18615572 -2220.5065 0 650400 -2220.5065 -2220.5065 -0.18026651 -0.033317173 -0.019087879 -0.48839447 -2220.5065 0 650500 -2220.5065 -2220.5065 0.2830674 0.073738468 0.61655654 0.15890718 -2220.5065 0 650600 -2220.5065 -2220.5065 -0.019462259 -0.0024245884 -0.028723017 -0.027239172 -2220.5065 0 650658 -2220.5065 -2220.5065 -0.011041755 -0.0082813679 -0.040063399 0.015219501 -2220.5065 0 Loop time of 1.86945 on 1 procs for 653 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.42934687 -2220.50652591 -2220.50652591 Force two-norm initial, final = 16.9994 0.000145629 Force max component initial, final = 16.6252 0.000132504 Final line search alpha, max atom move = 1 0.000132504 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1487 | 1.1487 | 1.1487 | 0.0 | 61.44 Neigh | 0.48141 | 0.48141 | 0.48141 | 0.0 | 25.75 Comm | 0.11932 | 0.11932 | 0.11932 | 0.0 | 6.38 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.02 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.07 Other | | 0.1183 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 354 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650658 -2219.7056 -2219.7056 1285.3225 -377.39287 159.59296 4073.7674 -2219.7056 0 650700 -2219.7541 -2219.7541 384.20864 58.621342 481.20715 612.79744 -2219.7541 0 650800 -2219.7568 -2219.7568 -2.5885528 -8.8756126 4.2138133 -3.103859 -2219.7568 0 650900 -2219.7568 -2219.7568 -0.46018507 -1.1813424 -0.32378889 0.12457611 -2219.7568 0 651000 -2219.7568 -2219.7568 -5.0067961 -2.879119 -3.428913 -8.7123563 -2219.7568 0 651100 -2219.7568 -2219.7568 -0.11913152 -0.22847333 0.36925748 -0.49817871 -2219.7568 0 651200 -2219.7568 -2219.7568 -0.0093362224 -0.014012692 -0.014000201 4.2251499e-06 -2219.7568 0 651257 -2219.7568 -2219.7568 0.0015531116 0.0034599885 -0.00025851347 0.0014578596 -2219.7568 0 Loop time of 2.24716 on 1 procs for 599 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.70563285 -2219.7568339 -2219.7568339 Force two-norm initial, final = 13.7842 1.85369e-05 Force max component initial, final = 13.4739 1.14478e-05 Final line search alpha, max atom move = 1 1.14478e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3777 | 1.3777 | 1.3777 | 0.0 | 61.31 Neigh | 0.5286 | 0.5286 | 0.5286 | 0.0 | 23.52 Comm | 0.12721 | 0.12721 | 0.12721 | 0.0 | 5.66 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.02 Modify | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 0.06 Other | | 0.2119 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 316 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651257 -2219.1509 -2219.1509 984.14427 -300.48538 114.05025 3138.8679 -2219.1509 0 651300 -2219.1797 -2219.1797 47.520672 47.465999 26.413353 68.682665 -2219.1797 0 651400 -2219.1814 -2219.1814 -7.000961 -9.9963641 -9.4243282 -1.5821907 -2219.1814 0 651500 -2219.1815 -2219.1815 1.3875014 -1.1951143 3.1312912 2.2263273 -2219.1815 0 651600 -2219.1815 -2219.1815 -0.67080206 -1.2029938 0.1760539 -0.98546631 -2219.1815 0 651700 -2219.1815 -2219.1815 -0.6742349 -1.1099406 -0.41419425 -0.49856984 -2219.1815 0 651800 -2219.1815 -2219.1815 -0.60236822 -0.45888563 -0.55039978 -0.79781925 -2219.1815 0 651900 -2219.1815 -2219.1815 -0.097566907 -0.045700244 -0.10524358 -0.1417569 -2219.1815 0 652000 -2219.1815 -2219.1815 -0.03967792 0.085510687 0.065151331 -0.26969578 -2219.1815 0 652100 -2219.1815 -2219.1815 -0.0052330953 0.023333548 -0.00025928563 -0.038773548 -2219.1815 0 652200 -2219.1815 -2219.1815 -0.0001399052 0.0018164986 0.0019142806 -0.0041504949 -2219.1815 0 652300 -2219.1815 -2219.1815 0.012286218 0.011923805 0.0020966715 0.022838177 -2219.1815 0 652400 -2219.1815 -2219.1815 1.6974125e-05 9.5126599e-05 -6.3783628e-05 1.9579403e-05 -2219.1815 0 652500 -2219.1815 -2219.1815 -9.5916766e-08 -1.4162213e-07 -1.0804944e-07 -3.8078726e-08 -2219.1815 0 652600 -2219.1815 -2219.1815 -1.0231657e-07 -7.9332278e-08 -1.7294608e-07 -5.467136e-08 -2219.1815 0 652646 -2219.1815 -2219.1815 5.0575099e-09 1.8786262e-08 -6.1321038e-09 2.5183714e-09 -2219.1815 0 Loop time of 4.13088 on 1 procs for 1389 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 = -2219.15085803 -2219.18147421 -2219.18147421 Force two-norm initial, final = 10.6219 8.08481e-11 Force max component initial, final = 10.385 6.21711e-11 Final line search alpha, max atom move = 1 6.21711e-11 Iterations, force evaluations = 1389 2778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1183 | 3.1183 | 3.1183 | 0.0 | 75.49 Neigh | 0.39299 | 0.39299 | 0.39299 | 0.0 | 9.51 Comm | 0.17149 | 0.17149 | 0.17149 | 0.0 | 4.15 Output | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.02 Modify | 0.0027142 | 0.0027142 | 0.0027142 | 0.0 | 0.07 Other | | 0.4446 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 300 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652646 -2218.7603 -2218.7603 682.31618 -238.55405 75.101185 2210.4014 -2218.7603 0 652700 -2218.775 -2218.775 -66.133763 -96.636307 -37.14626 -64.618722 -2218.775 0 652800 -2218.7757 -2218.7757 5.7894109 -1.179467 14.047097 4.5006027 -2218.7757 0 652900 -2218.7757 -2218.7757 -0.39994186 -0.69355544 -0.15457939 -0.35169075 -2218.7757 0 653000 -2218.7757 -2218.7757 -1.8323341 -2.5616947 -3.6667071 0.7313996 -2218.7757 0 653100 -2218.7757 -2218.7757 0.1921626 0.059547528 0.27631148 0.24062878 -2218.7757 0 653200 -2218.7757 -2218.7757 0.013581069 0.026833249 0.012787237 0.0011227211 -2218.7757 0 653225 -2218.7757 -2218.7757 -0.05915724 -0.14667 -0.043792815 0.012991092 -2218.7757 0 Loop time of 1.60268 on 1 procs for 579 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 = -2218.76027165 -2218.77568318 -2218.77568318 Force two-norm initial, final = 7.48811 0.000511079 Force max component initial, final = 7.31492 0.000485471 Final line search alpha, max atom move = 1 0.000485471 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0827 | 1.0827 | 1.0827 | 0.0 | 67.56 Neigh | 0.3375 | 0.3375 | 0.3375 | 0.0 | 21.06 Comm | 0.073564 | 0.073564 | 0.073564 | 0.0 | 4.59 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.02 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.09 Other | | 0.1071 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 256 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653225 -2218.5291 -2218.5291 408.07684 -129.85384 48.152766 1305.9316 -2218.5291 0 653300 -2218.5344 -2218.5344 -113.24906 -25.113206 -57.197608 -257.43637 -2218.5344 0 653400 -2218.5345 -2218.5345 -2.4577514 -3.296773 -3.3934716 -0.68300959 -2218.5345 0 653500 -2218.5345 -2218.5345 -0.46670427 -0.90567803 1.7491107 -2.2435455 -2218.5345 0 653600 -2218.5345 -2218.5345 0.13782727 0.14162271 0.1528968 0.1189623 -2218.5345 0 653700 -2218.5345 -2218.5345 -0.077748086 -0.031537518 -0.080511532 -0.12119521 -2218.5345 0 653800 -2218.5345 -2218.5345 0.00032028662 0.012312794 -0.013120515 0.0017685809 -2218.5345 0 653811 -2218.5345 -2218.5345 -0.059638988 -0.07990952 -0.054931851 -0.044075592 -2218.5345 0 Loop time of 1.55882 on 1 procs for 586 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.52907817 -2218.53454761 -2218.53454761 Force two-norm initial, final = 4.42091 0.000360249 Force max component initial, final = 4.3225 0.000264523 Final line search alpha, max atom move = 1 0.000264523 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97984 | 0.97984 | 0.97984 | 0.0 | 62.86 Neigh | 0.31546 | 0.31546 | 0.31546 | 0.0 | 20.24 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 8.16 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.08 Other | | 0.1349 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 238 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653811 -2218.4556 -2218.4556 132.27012 -38.929618 18.265985 417.474 -2218.4556 0 653900 -2218.4561 -2218.4561 6.2404608 -6.8199462 7.9550443 17.586284 -2218.4561 0 654000 -2218.4561 -2218.4561 -1.8277735 -2.9219511 -0.76336268 -1.7980067 -2218.4561 0 654100 -2218.4561 -2218.4561 -0.48909733 -0.37291475 -0.096494367 -0.99788288 -2218.4561 0 654200 -2218.4561 -2218.4561 0.022700952 0.072062753 0.016272773 -0.020232669 -2218.4561 0 654255 -2218.4561 -2218.4561 0.036386423 0.029938053 -0.023704597 0.10292581 -2218.4561 0 Loop time of 1.57955 on 1 procs for 444 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 = -2218.45556256 -2218.45614498 -2218.45614498 Force two-norm initial, final = 1.4139 0.000436049 Force max component initial, final = 1.38195 0.000340711 Final line search alpha, max atom move = 1 0.000340711 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0633 | 1.0633 | 1.0633 | 0.0 | 67.32 Neigh | 0.29322 | 0.29322 | 0.29322 | 0.0 | 18.56 Comm | 0.067744 | 0.067744 | 0.067744 | 0.0 | 4.29 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.06 Other | | 0.1541 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654255 -2218.5381 -2218.5381 -129.42163 52.421574 -16.099661 -424.5868 -2218.5381 0 654300 -2218.5387 -2218.5387 -6.9323578 -3.8711606 -12.770888 -4.1550245 -2218.5387 0 654400 -2218.5387 -2218.5387 0.47737197 -0.10727146 0.64160267 0.89778469 -2218.5387 0 654500 -2218.5387 -2218.5387 -0.645289 -0.53111717 -0.62103922 -0.78371062 -2218.5387 0 654600 -2218.5387 -2218.5387 -0.07599344 0.015013328 -0.077745479 -0.16524817 -2218.5387 0 654700 -2218.5387 -2218.5387 0.25954263 0.6499556 0.017374132 0.11129815 -2218.5387 0 654800 -2218.5387 -2218.5387 0.073625653 0.00060131922 0.18824928 0.032026354 -2218.5387 0 654900 -2218.5387 -2218.5387 0.051578726 0.11656639 0.012500895 0.02566889 -2218.5387 0 655000 -2218.5387 -2218.5387 0.055683412 0.031766674 0.071988974 0.063294587 -2218.5387 0 655083 -2218.5387 -2218.5387 0.011245657 0.0096408482 0.029739158 -0.0056430361 -2218.5387 0 Loop time of 2.69915 on 1 procs for 828 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 = -2218.53809663 -2218.5387003 -2218.5387003 Force two-norm initial, final = 1.44158 0.000105358 Force max component initial, final = 1.40554 9.84446e-05 Final line search alpha, max atom move = 1 9.84446e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9705 | 1.9705 | 1.9705 | 0.0 | 73.00 Neigh | 0.34345 | 0.34345 | 0.34345 | 0.0 | 12.72 Comm | 0.13412 | 0.13412 | 0.13412 | 0.0 | 4.97 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.02 Modify | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 0.07 Other | | 0.2487 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 168 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655083 -2218.7774 -2218.7774 -384.90298 136.46564 -34.37687 -1256.7977 -2218.7774 0 655100 -2218.7819 -2218.7819 18.790094 39.484879 -21.448418 38.333821 -2218.7819 0 655200 -2218.7827 -2218.7827 -0.1519073 21.114415 -15.222515 -6.3476216 -2218.7827 0 655300 -2218.7827 -2218.7827 0.32542628 0.19921541 1.3464814 -0.56941793 -2218.7827 0 655400 -2218.7827 -2218.7827 0.9683953 2.0187025 -1.4909069 2.3773903 -2218.7827 0 655500 -2218.7827 -2218.7827 0.059012615 -0.25131367 0.2460525 0.18229901 -2218.7827 0 655600 -2218.7827 -2218.7827 -0.028762492 -0.060070539 -0.0039814737 -0.022235464 -2218.7827 0 655607 -2218.7827 -2218.7827 0.0088442478 0.001563227 -0.0044966733 0.02946619 -2218.7827 0 Loop time of 1.83681 on 1 procs for 524 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.77738353 -2218.78273439 -2218.78273439 Force two-norm initial, final = 4.2578 0.000128508 Force max component initial, final = 4.16032 9.75407e-05 Final line search alpha, max atom move = 1 9.75407e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0704 | 1.0704 | 1.0704 | 0.0 | 58.27 Neigh | 0.4763 | 0.4763 | 0.4763 | 0.0 | 25.93 Comm | 0.095893 | 0.095893 | 0.095893 | 0.0 | 5.22 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.02 Modify | 0.0013232 | 0.0013232 | 0.0013232 | 0.0 | 0.07 Other | | 0.1926 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 250 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655607 -2219.1767 -2219.1767 -641.64379 219.85928 -69.229443 -2075.5612 -2219.1767 0 655700 -2219.1909 -2219.1909 -21.801182 -2.872835 -57.063403 -5.4673096 -2219.1909 0 655800 -2219.1914 -2219.1914 -5.8289326 -6.4894093 -3.9651949 -7.0321936 -2219.1914 0 655900 -2219.1915 -2219.1915 -2.3873129 -4.3207971 -0.49878755 -2.3423541 -2219.1915 0 656000 -2219.1915 -2219.1915 -2.2676644 -0.00093754747 -11.076778 4.274722 -2219.1915 0 656100 -2219.1915 -2219.1915 -0.013737749 -0.0098978221 -0.043414295 0.01209887 -2219.1915 0 656176 -2219.1915 -2219.1915 -0.050202753 -0.080526102 -0.024366363 -0.045715794 -2219.1915 0 Loop time of 1.7672 on 1 procs for 569 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 = -2219.17665759 -2219.1914733 -2219.1914733 Force two-norm initial, final = 7.02991 0.000349867 Force max component initial, final = 6.86992 0.000266483 Final line search alpha, max atom move = 1 0.000266483 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98234 | 0.98234 | 0.98234 | 0.0 | 55.59 Neigh | 0.54322 | 0.54322 | 0.54322 | 0.0 | 30.74 Comm | 0.13468 | 0.13468 | 0.13468 | 0.0 | 7.62 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.07 Other | | 0.1055 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 354 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656176 -2219.7399 -2219.7399 -911.22086 244.9864 -105.95113 -2872.6978 -2219.7399 0 656200 -2219.7655 -2219.7655 -391.58959 -978.50192 -15.164275 -181.10258 -2219.7655 0 656300 -2219.7687 -2219.7687 -23.071906 -60.568896 14.907801 -23.554623 -2219.7687 0 656400 -2219.7688 -2219.7688 -41.467422 -61.641509 -49.552565 -13.208192 -2219.7688 0 656500 -2219.7688 -2219.7688 0.66016464 3.5303293 1.3208378 -2.8706732 -2219.7688 0 656600 -2219.7688 -2219.7688 0.084065165 -0.29120738 1.1596225 -0.61621964 -2219.7688 0 656700 -2219.7688 -2219.7688 0.46829215 0.28949825 3.2363962 -2.121018 -2219.7688 0 656800 -2219.7688 -2219.7688 0.01526695 0.028048846 0.12276234 -0.10501033 -2219.7688 0 656900 -2219.7688 -2219.7688 0.021138578 0.019805192 0.020406525 0.023204018 -2219.7688 0 657000 -2219.7688 -2219.7688 0.00040189355 0.0050732028 -0.0010768026 -0.0027907196 -2219.7688 0 657100 -2219.7688 -2219.7688 0.00083201816 0.00017423572 0.0024659509 -0.00014413219 -2219.7688 0 657151 -2219.7688 -2219.7688 -0.00038378499 -0.00022166231 -0.00075398206 -0.0001757106 -2219.7688 0 Loop time of 2.36536 on 1 procs for 975 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 = -2219.73985568 -2219.76883207 -2219.76883207 Force two-norm initial, final = 9.71238 2.71526e-06 Force max component initial, final = 9.50672 2.49462e-06 Final line search alpha, max atom move = 1 2.49462e-06 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5109 | 1.5109 | 1.5109 | 0.0 | 63.87 Neigh | 0.52615 | 0.52615 | 0.52615 | 0.0 | 22.24 Comm | 0.10365 | 0.10365 | 0.10365 | 0.0 | 4.38 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.02 Modify | 0.0018368 | 0.0018368 | 0.0018368 | 0.0 | 0.08 Other | | 0.2225 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 372 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657151 -2220.4727 -2220.4727 -1161.1879 303.65705 -143.63509 -3643.5855 -2220.4727 0 657200 -2220.5181 -2220.5181 35.23889 -119.98641 170.90294 54.800144 -2220.5181 0 657300 -2220.5202 -2220.5202 -17.874042 -74.041596 -47.424672 67.844143 -2220.5202 0 657400 -2220.5203 -2220.5203 6.9089569 1.7707949 18.262401 0.69367491 -2220.5203 0 657500 -2220.5203 -2220.5203 -0.2151524 -1.2007325 -0.47620764 1.031483 -2220.5203 0 657600 -2220.5203 -2220.5203 0.082231639 0.69662963 -0.18840389 -0.26153082 -2220.5203 0 657700 -2220.5203 -2220.5203 0.11614243 -0.65364395 0.39582407 0.60624716 -2220.5203 0 657797 -2220.5203 -2220.5203 0.21464309 0.052456402 0.32972887 0.26174399 -2220.5203 0 Loop time of 2.34597 on 1 procs for 646 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 = -2220.47269871 -2220.52032652 -2220.52032652 Force two-norm initial, final = 12.3175 0.00186816 Force max component initial, final = 12.0549 0.00109061 Final line search alpha, max atom move = 1 0.00109061 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2023 | 1.2023 | 1.2023 | 0.0 | 51.25 Neigh | 0.80392 | 0.80392 | 0.80392 | 0.0 | 34.27 Comm | 0.10451 | 0.10451 | 0.10451 | 0.0 | 4.45 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0014002 | 0.0014002 | 0.0014002 | 0.0 | 0.06 Other | | 0.2335 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 433 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657797 -2221.3796 -2221.3796 -1399.6474 335.39972 -155.13796 -4379.2041 -2221.3796 0 657800 -2221.3844 -2221.3844 396.92495 -987.16457 -274.05486 2451.9943 -2221.3844 0 657900 -2221.4481 -2221.4481 -56.385172 -147.26238 32.075254 -53.968387 -2221.4481 0 658000 -2221.4499 -2221.4499 1.5689919 0.76031064 -1.0246565 4.9713216 -2221.4499 0 658100 -2221.4499 -2221.4499 -13.392284 -34.495747 -3.3397311 -2.3413731 -2221.4499 0 658200 -2221.4499 -2221.4499 -1.4998236 1.5631186 -8.8590278 2.7964385 -2221.4499 0 658300 -2221.4499 -2221.4499 1.1622986 1.5982251 0.48711108 1.4015594 -2221.4499 0 658400 -2221.4499 -2221.4499 0.13043792 0.11844979 -0.12242085 0.39528483 -2221.4499 0 658500 -2221.4499 -2221.4499 -0.20083458 0.61821154 -0.63796241 -0.58275288 -2221.4499 0 658560 -2221.4499 -2221.4499 0.02714065 -0.25883981 0.29682183 0.043439926 -2221.4499 0 Loop time of 2.4061 on 1 procs for 763 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 = -2221.37959995 -2221.4499457 -2221.4499457 Force two-norm initial, final = 14.794 0.00150362 Force max component initial, final = 14.4841 0.0009814 Final line search alpha, max atom move = 1 0.0009814 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3531 | 1.3531 | 1.3531 | 0.0 | 56.23 Neigh | 0.69976 | 0.69976 | 0.69976 | 0.0 | 29.08 Comm | 0.14021 | 0.14021 | 0.14021 | 0.0 | 5.83 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.02 Modify | 0.0017059 | 0.0017059 | 0.0017059 | 0.0 | 0.07 Other | | 0.211 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 418 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658560 -2222.4626 -2222.4626 -1654.3585 326.13893 -213.89804 -5075.3165 -2222.4626 0 658600 -2222.553 -2222.553 -254.1549 51.828948 -647.48755 -166.8061 -2222.553 0 658700 -2222.559 -2222.559 -3.6959463 18.267375 -15.153746 -14.201468 -2222.559 0 658800 -2222.5592 -2222.5592 -2.6257401 -1.055777 -2.1912461 -4.630197 -2222.5592 0 658900 -2222.5592 -2222.5592 3.4866495 2.6556538 -0.22357947 8.0278741 -2222.5592 0 659000 -2222.5592 -2222.5592 0.099470496 -0.61430347 0.67812429 0.23459068 -2222.5592 0 659100 -2222.5592 -2222.5592 0.011877509 0.13394725 -0.052434971 -0.045879751 -2222.5592 0 659200 -2222.5592 -2222.5592 -0.0121923 -0.22200289 -0.28011708 0.46554308 -2222.5592 0 659300 -2222.5592 -2222.5592 0.34417636 0.74923291 -0.38116597 0.66446216 -2222.5592 0 659399 -2222.5592 -2222.5592 0.08431726 0.004155122 0.20059038 0.048206279 -2222.5592 0 Loop time of 3.39664 on 1 procs for 839 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 = -2222.46259143 -2222.55923812 -2222.55923812 Force two-norm initial, final = 17.1335 0.000856144 Force max component initial, final = 16.7802 0.000662939 Final line search alpha, max atom move = 1 0.000662939 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0802 | 2.0802 | 2.0802 | 0.0 | 61.24 Neigh | 0.83935 | 0.83935 | 0.83935 | 0.0 | 24.71 Comm | 0.12952 | 0.12952 | 0.12952 | 0.0 | 3.81 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.01 Modify | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.05 Other | | 0.3454 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 363 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659399 -2223.715 -2223.715 -1852.1162 319.01324 -195.61265 -5679.7493 -2223.715 0 659400 -2223.7201 -2223.7201 764.97249 1316.1459 1101.4754 -122.70386 -2223.7201 0 659500 -2223.8376 -2223.8376 -167.79946 -115.80066 -367.46822 -20.129504 -2223.8376 0 659600 -2223.8382 -2223.8382 8.2109882 15.269708 3.4859505 5.8773061 -2223.8382 0 659700 -2223.8382 -2223.8382 -16.354126 -28.261865 4.1415028 -24.942017 -2223.8382 0 659800 -2223.8382 -2223.8382 -5.1005685 -3.3339633 4.3194043 -16.287147 -2223.8382 0 659900 -2223.8382 -2223.8382 -0.3951595 -1.0425705 0.17583338 -0.31874135 -2223.8382 0 660000 -2223.8382 -2223.8382 -3.846513 2.7677429 -4.0474839 -10.259798 -2223.8382 0 660100 -2223.8382 -2223.8382 0.027885778 -0.019281413 0.035821545 0.067117203 -2223.8382 0 660200 -2223.8382 -2223.8382 7.0584287e-05 0.0011660547 0.0002048444 -0.0011591463 -2223.8382 0 660300 -2223.8382 -2223.8382 -2.9067107e-07 -3.2134989e-07 -2.9265201e-07 -2.580113e-07 -2223.8382 0 660400 -2223.8382 -2223.8382 -6.4647742e-07 9.0134979e-08 -1.4528515e-06 -5.7671573e-07 -2223.8382 0 660407 -2223.8382 -2223.8382 6.8538812e-07 1.6222083e-06 -6.4822743e-08 4.9877875e-07 -2223.8382 0 Loop time of 2.30709 on 1 procs for 1008 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.71502081 -2223.83822921 -2223.83822921 Force two-norm initial, final = 19.1564 5.66832e-09 Force max component initial, final = 18.7702 5.35794e-09 Final line search alpha, max atom move = 1 5.35794e-09 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4938 | 1.4938 | 1.4938 | 0.0 | 64.75 Neigh | 0.50254 | 0.50254 | 0.50254 | 0.0 | 21.78 Comm | 0.10516 | 0.10516 | 0.10516 | 0.0 | 4.56 Output | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.02 Modify | 0.0017495 | 0.0017495 | 0.0017495 | 0.0 | 0.08 Other | | 0.2033 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 420 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660407 -2225.1107 -2225.1107 -2001.8995 238.01988 -176.37556 -6067.3429 -2225.1107 0 660500 -2225.2529 -2225.2529 -132.89965 129.66281 -90.293624 -438.06815 -2225.2529 0 660600 -2225.2549 -2225.2549 3.8933805 -12.623942 12.65508 11.649004 -2225.2549 0 660700 -2225.2549 -2225.2549 3.768527 6.5552471 3.4790216 1.2713123 -2225.2549 0 660800 -2225.255 -2225.255 -8.6858172 -6.261176 -10.516232 -9.2800441 -2225.255 0 660900 -2225.255 -2225.255 -0.095744279 -0.33285733 0.21473021 -0.16910572 -2225.255 0 661000 -2225.255 -2225.255 -0.004883956 -0.049896653 0.071980953 -0.036736168 -2225.255 0 661100 -2225.255 -2225.255 0.071235787 0.014936838 0.13716972 0.061600801 -2225.255 0 661200 -2225.255 -2225.255 -0.0095286986 -0.012162328 -0.0056955596 -0.010728208 -2225.255 0 661300 -2225.255 -2225.255 -3.251559e-05 -2.1210326e-05 -3.1862627e-05 -4.4473818e-05 -2225.255 0 661374 -2225.255 -2225.255 -2.3712351e-05 -3.9519878e-06 -3.1944179e-05 -3.5240886e-05 -2225.255 0 Loop time of 2.32705 on 1 procs for 967 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 = -2225.11073749 -2225.25496377 -2225.25496377 Force two-norm initial, final = 20.4478 1.5938e-07 Force max component initial, final = 20.0413 1.16411e-07 Final line search alpha, max atom move = 1 1.16411e-07 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6021 | 1.6021 | 1.6021 | 0.0 | 68.85 Neigh | 0.3926 | 0.3926 | 0.3926 | 0.0 | 16.87 Comm | 0.12089 | 0.12089 | 0.12089 | 0.0 | 5.19 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.02 Modify | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 0.08 Other | | 0.2092 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 354 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661374 -2226.5883 -2226.5883 -2072.6639 118.36217 -137.50842 -6198.8454 -2226.5883 0 661400 -2226.7282 -2226.7282 107.17476 -989.48373 1082.6425 228.36547 -2226.7282 0 661500 -2226.7413 -2226.7413 -107.23354 329.33323 -597.78403 -53.249828 -2226.7413 0 661600 -2226.7418 -2226.7418 -0.20389688 2.4076551 -2.1460361 -0.87330969 -2226.7418 0 661700 -2226.7418 -2226.7418 -0.1867323 -1.9990243 0.90726154 0.53156586 -2226.7418 0 661800 -2226.7418 -2226.7418 0.33444931 0.39391824 0.22111801 0.38831169 -2226.7418 0 661900 -2226.7418 -2226.7418 0.83533177 1.415224 -0.87858361 1.9693549 -2226.7418 0 662000 -2226.7418 -2226.7418 0.1687952 0.22890036 0.33833759 -0.060852351 -2226.7418 0 662100 -2226.7418 -2226.7418 0.016360171 0.0059424344 0.032301371 0.010836709 -2226.7418 0 662200 -2226.7418 -2226.7418 0.0016316658 0.000537898 0.0012506979 0.0031064015 -2226.7418 0 662300 -2226.7418 -2226.7418 0.00067550915 0.00045048583 0.00017599894 0.0014000427 -2226.7418 0 662400 -2226.7418 -2226.7418 0.0012438277 5.1506578e-05 0.0010617298 0.0026182466 -2226.7418 0 662500 -2226.7418 -2226.7418 2.9244708e-08 5.6901172e-08 -1.2678836e-07 1.5762132e-07 -2226.7418 0 662600 -2226.7418 -2226.7418 1.1987396e-07 3.5021135e-07 1.6153176e-07 -1.5212122e-07 -2226.7418 0 662624 -2226.7418 -2226.7418 -1.9642455e-08 -5.5966564e-08 1.3345483e-07 -1.3641563e-07 -2226.7418 0 Loop time of 4.11896 on 1 procs for 1250 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.58830929 -2226.74181706 -2226.74181706 Force two-norm initial, final = 20.8761 6.83886e-10 Force max component initial, final = 20.4652 4.50399e-10 Final line search alpha, max atom move = 1 4.50399e-10 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8625 | 2.8625 | 2.8625 | 0.0 | 69.50 Neigh | 0.70767 | 0.70767 | 0.70767 | 0.0 | 17.18 Comm | 0.20677 | 0.20677 | 0.20677 | 0.0 | 5.02 Output | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.01 Modify | 0.0024168 | 0.0024168 | 0.0024168 | 0.0 | 0.06 Other | | 0.339 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 366 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662624 -2228.0418 -2228.0418 -2003.1635 -49.962518 -56.439933 -5903.0881 -2228.0418 0 662700 -2228.1751 -2228.1751 -46.316067 80.249715 -210.41558 -8.7823365 -2228.1751 0 662800 -2228.182 -2228.182 13.655009 -49.648828 -18.67484 109.28869 -2228.182 0 662900 -2228.1822 -2228.1822 1.7062162 -9.4220348 8.9022471 5.6384364 -2228.1822 0 663000 -2228.1822 -2228.1822 -1.4569715 0.027210663 -1.0226046 -3.3755204 -2228.1822 0 663100 -2228.1822 -2228.1822 -1.8331486 0.3542892 -8.6177925 2.7640575 -2228.1822 0 663200 -2228.1822 -2228.1822 0.043355951 -0.19700891 0.20072206 0.12635471 -2228.1822 0 663300 -2228.1822 -2228.1822 0.34279546 0.14318484 0.59424565 0.2909559 -2228.1822 0 663380 -2228.1822 -2228.1822 0.049469407 0.097879215 0.04797885 0.0025501555 -2228.1822 0 Loop time of 2.67309 on 1 procs for 756 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 = -2228.04178934 -2228.18222108 -2228.18222108 Force two-norm initial, final = 19.8725 0.000412698 Force max component initial, final = 19.4788 0.000322786 Final line search alpha, max atom move = 1 0.000322786 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.531 | 1.531 | 1.531 | 0.0 | 57.27 Neigh | 0.70272 | 0.70272 | 0.70272 | 0.0 | 26.29 Comm | 0.15215 | 0.15215 | 0.15215 | 0.0 | 5.69 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.01 Modify | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 0.06 Other | | 0.2853 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 500 Dangerous builds = 367 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663380 -2229.3029 -2229.3029 -1711.5755 -272.10037 113.5758 -4976.2018 -2229.3029 0 663400 -2229.3892 -2229.3892 -358.85387 -200.76757 -451.89161 -423.90242 -2229.3892 0 663500 -2229.4022 -2229.4022 -55.40253 -73.277073 -47.151718 -45.7788 -2229.4022 0 663600 -2229.4024 -2229.4024 5.002051 2.6721054 7.2674479 5.0665998 -2229.4024 0 663700 -2229.4024 -2229.4024 -45.301047 -47.041129 -46.213571 -42.648442 -2229.4024 0 663800 -2229.4024 -2229.4024 0.45494208 3.1418126 -2.1358618 0.35887545 -2229.4024 0 663900 -2229.4024 -2229.4024 0.13054216 0.12898064 0.13329015 0.12935568 -2229.4024 0 664000 -2229.4024 -2229.4024 0.25784018 0.35456937 -0.8708486 1.2897998 -2229.4024 0 664100 -2229.4024 -2229.4024 0.009512186 0.0046736432 0.0075125501 0.016350365 -2229.4024 0 664200 -2229.4024 -2229.4024 -0.00044932033 -0.00035058951 -0.00038674735 -0.00061062413 -2229.4024 0 664247 -2229.4024 -2229.4024 0.00013542 -0.00030792371 8.3554459e-05 0.00063062925 -2229.4024 0 Loop time of 2.29585 on 1 procs for 867 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 = -2229.30291469 -2229.4024067 -2229.4024067 Force two-norm initial, final = 16.7781 2.35453e-06 Force max component initial, final = 16.4125 2.08011e-06 Final line search alpha, max atom move = 1 2.08011e-06 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4243 | 1.4243 | 1.4243 | 0.0 | 62.04 Neigh | 0.52286 | 0.52286 | 0.52286 | 0.0 | 22.77 Comm | 0.11586 | 0.11586 | 0.11586 | 0.0 | 5.05 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.02 Modify | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.94 Other | | 0.2108 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 348 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664247 -2230.159 -2230.159 -1126.155 -495.47963 350.84389 -3233.8293 -2230.159 0 664300 -2230.1982 -2230.1982 -183.23787 -159.26757 -288.55289 -101.89316 -2230.1982 0 664400 -2230.2009 -2230.2009 191.82857 453.40317 193.82856 -71.746013 -2230.2009 0 664500 -2230.201 -2230.201 -0.5020299 -5.1511702 -2.2046268 5.8497073 -2230.201 0 664600 -2230.201 -2230.201 1.0519979 2.2659052 -5.039578 5.9296665 -2230.201 0 664700 -2230.201 -2230.201 -0.40047899 0.10335802 -0.4970598 -0.80773519 -2230.201 0 664800 -2230.201 -2230.201 0.48419599 0.14758475 1.3809147 -0.075911448 -2230.201 0 664900 -2230.201 -2230.201 -0.00022631688 0.24623147 -0.15579398 -0.091116447 -2230.201 0 665000 -2230.201 -2230.201 0.008481114 0.010564789 -0.0015417008 0.016420253 -2230.201 0 665100 -2230.201 -2230.201 1.3013753e-05 0.00012171127 -1.617598e-05 -6.6494029e-05 -2230.201 0 665200 -2230.201 -2230.201 1.37509e-06 -1.1698709e-06 7.0635767e-06 -1.7684357e-06 -2230.201 0 665298 -2230.201 -2230.201 -2.2475791e-08 -2.581124e-08 -3.3316117e-08 -8.3000145e-09 -2230.201 0 Loop time of 3.08956 on 1 procs for 1051 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 = -2230.15904307 -2230.20097469 -2230.20097469 Force two-norm initial, final = 11.0741 1.70391e-10 Force max component initial, final = 10.6617 1.09809e-10 Final line search alpha, max atom move = 1 1.09809e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9874 | 1.9874 | 1.9874 | 0.0 | 64.33 Neigh | 0.72176 | 0.72176 | 0.72176 | 0.0 | 23.36 Comm | 0.11416 | 0.11416 | 0.11416 | 0.0 | 3.70 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.02 Modify | 0.0019987 | 0.0019987 | 0.0019987 | 0.0 | 0.06 Other | | 0.2638 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 368 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665298 -2230.431 -2230.431 -360.14277 -713.39014 584.08667 -951.12483 -2230.431 0 665300 -2230.4313 -2230.4313 -94.765249 -121.69136 -127.62184 -34.982546 -2230.4313 0 665400 -2230.4345 -2230.4345 -24.089032 -13.798207 -0.10371087 -58.365178 -2230.4345 0 665500 -2230.4346 -2230.4346 1.1741997 -10.369399 8.1455519 5.7464465 -2230.4346 0 665600 -2230.4346 -2230.4346 0.60057958 0.82287697 1.0464337 -0.067571932 -2230.4346 0 665700 -2230.4346 -2230.4346 0.045223428 0.13427615 -0.13992704 0.14132117 -2230.4346 0 665724 -2230.4346 -2230.4346 -0.0086098056 -0.00089103924 0.00031360156 -0.025251979 -2230.4346 0 Loop time of 1.01673 on 1 procs for 426 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 = -2230.43095282 -2230.43458464 -2230.43458464 Force two-norm initial, final = 4.41546 0.000145533 Force max component initial, final = 3.13502 8.32345e-05 Final line search alpha, max atom move = 1 8.32345e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57382 | 0.57382 | 0.57382 | 0.0 | 56.44 Neigh | 0.32377 | 0.32377 | 0.32377 | 0.0 | 31.84 Comm | 0.045509 | 0.045509 | 0.045509 | 0.0 | 4.48 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.06 Other | | 0.07281 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 276 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665724 -2230.0952 -2230.0952 470.73033 -893.58354 829.85807 1475.9165 -2230.0952 0 665800 -2230.1034 -2230.1034 -34.840042 -80.793388 -31.70156 7.9748227 -2230.1034 0 665900 -2230.1036 -2230.1036 3.450821 7.4379742 0.018779719 2.895709 -2230.1036 0 666000 -2230.1036 -2230.1036 7.4219459 -1.1156076 14.726662 8.6547839 -2230.1036 0 666100 -2230.1036 -2230.1036 -0.047440891 0.00063071263 -0.020326937 -0.12262645 -2230.1036 0 666200 -2230.1036 -2230.1036 -0.055440413 0.048123462 -0.086916821 -0.12752788 -2230.1036 0 666300 -2230.1036 -2230.1036 -0.0033207392 -0.0052463585 -0.0046686747 -4.718436e-05 -2230.1036 0 666400 -2230.1036 -2230.1036 -0.00028666675 -0.00041339792 8.2193767e-05 -0.0005287961 -2230.1036 0 666500 -2230.1036 -2230.1036 7.5455941e-07 6.0286649e-07 6.8617098e-07 9.7464076e-07 -2230.1036 0 666600 -2230.1036 -2230.1036 -4.1007715e-07 -3.2420376e-07 -2.9613988e-07 -6.0988782e-07 -2230.1036 0 666700 -2230.1036 -2230.1036 5.9084128e-07 7.5304892e-08 9.4212553e-07 7.5509342e-07 -2230.1036 0 666745 -2230.1036 -2230.1036 -1.7478353e-08 -1.7465771e-08 -1.4744302e-08 -2.0224985e-08 -2230.1036 0 Loop time of 2.20196 on 1 procs for 1021 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 = -2230.09517022 -2230.1036071 -2230.1036071 Force two-norm initial, final = 6.39294 1.58877e-10 Force max component initial, final = 4.86444 6.66565e-11 Final line search alpha, max atom move = 1 6.66565e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.521 | 1.521 | 1.521 | 0.0 | 69.07 Neigh | 0.31728 | 0.31728 | 0.31728 | 0.0 | 14.41 Comm | 0.12108 | 0.12108 | 0.12108 | 0.0 | 5.50 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.02 Modify | 0.018866 | 0.018866 | 0.018866 | 0.0 | 0.86 Other | | 0.2234 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 267 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666745 -2229.3036 -2229.3036 1155.3138 -961.91667 986.02441 3441.8336 -2229.3036 0 666800 -2229.3444 -2229.3444 -75.566677 -138.17884 -53.774771 -34.746423 -2229.3444 0 666900 -2229.3457 -2229.3457 -51.469115 -51.607632 -53.747514 -49.052199 -2229.3457 0 667000 -2229.3458 -2229.3458 -9.3977672 -20.283726 -4.8454273 -3.0641482 -2229.3458 0 667100 -2229.3458 -2229.3458 -2.6921861 -3.1744032 3.2194159 -8.1215709 -2229.3458 0 667200 -2229.3458 -2229.3458 -0.32346973 -1.9481883 1.1917169 -0.21393785 -2229.3458 0 667300 -2229.3458 -2229.3458 -0.38497122 -0.17582025 -0.47483261 -0.50426079 -2229.3458 0 667375 -2229.3458 -2229.3458 -0.20790341 -0.13054421 -0.26238223 -0.23078379 -2229.3458 0 Loop time of 2.60489 on 1 procs for 630 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 = -2229.30362409 -2229.34580042 -2229.34580042 Force two-norm initial, final = 12.4501 0.00125148 Force max component initial, final = 11.3449 0.000864955 Final line search alpha, max atom move = 1 0.000864955 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.485 | 1.485 | 1.485 | 0.0 | 57.01 Neigh | 0.77476 | 0.77476 | 0.77476 | 0.0 | 29.74 Comm | 0.14272 | 0.14272 | 0.14272 | 0.0 | 5.48 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.04 Other | | 0.2011 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 392 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667375 -2228.2846 -2228.2846 1604.0268 -909.86478 1025.7461 4696.1991 -2228.2846 0 667400 -2228.3498 -2228.3498 -95.072537 -29.341555 -90.358098 -165.51796 -2228.3498 0 667500 -2228.3575 -2228.3575 7.7991607 15.089523 -1.1677035 9.4756628 -2228.3575 0 667600 -2228.3577 -2228.3577 1.7900007 1.4239263 9.615586 -5.6695102 -2228.3577 0 667700 -2228.3577 -2228.3577 -0.26762033 6.3304322 -11.471729 4.3384355 -2228.3577 0 667800 -2228.3577 -2228.3577 -0.063533568 0.048313111 -0.11799856 -0.12091525 -2228.3577 0 667900 -2228.3577 -2228.3577 -2.0105404 -3.2945723 -1.6259605 -1.1110882 -2228.3577 0 667980 -2228.3577 -2228.3577 -0.0037792177 -0.0035130631 0.010819872 -0.018644462 -2228.3577 0 Loop time of 2.49195 on 1 procs for 605 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 = -2228.28463649 -2228.35771645 -2228.35771645 Force two-norm initial, final = 16.4388 0.000116438 Force max component initial, final = 15.4831 6.14653e-05 Final line search alpha, max atom move = 1 6.14653e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4005 | 1.4005 | 1.4005 | 0.0 | 56.20 Neigh | 0.7237 | 0.7237 | 0.7237 | 0.0 | 29.04 Comm | 0.19755 | 0.19755 | 0.19755 | 0.0 | 7.93 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.04 Other | | 0.1689 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 Neighbor list builds = 365 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667980 -2227.2227 -2227.2227 1711.7732 -861.84819 966.83042 5030.3374 -2227.2227 0 668000 -2227.2945 -2227.2945 -190.24144 -83.488711 50.967293 -538.20292 -2227.2945 0 668100 -2227.3051 -2227.3051 15.020863 10.036563 11.203787 23.822239 -2227.3051 0 668200 -2227.3058 -2227.3058 3.1778885 -4.6229828 15.864155 -1.7075069 -2227.3058 0 668300 -2227.3058 -2227.3058 -24.010371 -39.516959 4.8742983 -37.388453 -2227.3058 0 668400 -2227.3058 -2227.3058 -5.5963982 -2.7502674 0.72451487 -14.763442 -2227.3058 0 668471 -2227.3058 -2227.3058 0.11975002 0.12300382 0.16581369 0.07043256 -2227.3058 0 Loop time of 2.16139 on 1 procs for 491 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 = -2227.22269914 -2227.30580981 -2227.30580981 Force two-norm initial, final = 17.4661 0.000982812 Force max component initial, final = 16.5899 0.000546994 Final line search alpha, max atom move = 1 0.000546994 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3261 | 1.3261 | 1.3261 | 0.0 | 61.35 Neigh | 0.6327 | 0.6327 | 0.6327 | 0.0 | 29.27 Comm | 0.056369 | 0.056369 | 0.056369 | 0.0 | 2.61 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.04 Other | | 0.1451 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 372 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668471 -2226.2317 -2226.2317 1656.1951 -767.9136 846.80698 4889.692 -2226.2317 0 668500 -2226.3007 -2226.3007 36.808053 129.94518 -58.500602 38.979583 -2226.3007 0 668600 -2226.3079 -2226.3079 -6.591805 17.333701 -12.6472 -24.461917 -2226.3079 0 668700 -2226.308 -2226.308 -7.5954336 3.1308329 -7.9088884 -18.008245 -2226.308 0 668800 -2226.308 -2226.308 5.6893903 3.863661 14.221553 -1.0170426 -2226.308 0 668900 -2226.308 -2226.308 0.20580466 0.13490741 0.59174653 -0.10923997 -2226.308 0 669000 -2226.308 -2226.308 -0.34556027 -0.2606646 -0.055418764 -0.72059746 -2226.308 0 669100 -2226.308 -2226.308 -0.038442843 0.00070362872 -0.034806785 -0.081225374 -2226.308 0 669200 -2226.308 -2226.308 0.0026755215 -0.0051868214 0.017595612 -0.0043822264 -2226.308 0 669300 -2226.308 -2226.308 -0.0019679231 0.015249382 -0.019166835 -0.0019863161 -2226.308 0 669352 -2226.308 -2226.308 -2.4250341e-05 0.00023646433 -0.00012065643 -0.00018855893 -2226.308 0 Loop time of 3.11822 on 1 procs for 881 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 = -2226.23169158 -2226.30802711 -2226.30802711 Force two-norm initial, final = 16.8814 2.39722e-06 Force max component initial, final = 16.1316 7.80467e-07 Final line search alpha, max atom move = 1 7.80467e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0027 | 2.0027 | 2.0027 | 0.0 | 64.23 Neigh | 0.64366 | 0.64366 | 0.64366 | 0.0 | 20.64 Comm | 0.20773 | 0.20773 | 0.20773 | 0.0 | 6.66 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 0.05 Other | | 0.2624 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 334 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669352 -2225.3714 -2225.3714 1450.8578 -641.07446 712.06751 4281.5804 -2225.3714 0 669400 -2225.4282 -2225.4282 -513.14028 19.387379 -768.49276 -790.31545 -2225.4282 0 669500 -2225.4307 -2225.4307 15.122293 26.009865 29.08688 -9.7298678 -2225.4307 0 669600 -2225.4307 -2225.4307 -19.28384 -17.47054 -35.916118 -4.464862 -2225.4307 0 669700 -2225.4307 -2225.4307 -0.90867062 -5.6642337 3.2724427 -0.33422081 -2225.4307 0 669800 -2225.4307 -2225.4307 -1.3992663 -1.7201127 -0.24469855 -2.2329875 -2225.4307 0 669900 -2225.4307 -2225.4307 -0.38724054 -0.41677315 -0.59697579 -0.14797266 -2225.4307 0 670000 -2225.4307 -2225.4307 -0.092509873 0.087324879 -0.03493723 -0.32991727 -2225.4307 0 670100 -2225.4307 -2225.4307 -0.057683821 -0.12463394 -0.069628957 0.021211438 -2225.4307 0 670200 -2225.4307 -2225.4307 -0.2640196 0.0051207417 -0.38818754 -0.40899201 -2225.4307 0 670271 -2225.4307 -2225.4307 0.0064312408 -0.010268365 0.029291416 0.0002706713 -2225.4307 0 Loop time of 3.30542 on 1 procs for 919 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 = -2225.37140158 -2225.43069622 -2225.43069622 Force two-norm initial, final = 14.7564 0.000113761 Force max component initial, final = 14.1302 9.66938e-05 Final line search alpha, max atom move = 1 9.66938e-05 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2258 | 2.2258 | 2.2258 | 0.0 | 67.34 Neigh | 0.6746 | 0.6746 | 0.6746 | 0.0 | 20.41 Comm | 0.13802 | 0.13802 | 0.13802 | 0.0 | 4.18 Output | 0.014042 | 0.014042 | 0.014042 | 0.0 | 0.42 Modify | 0.0014966 | 0.0014966 | 0.0014966 | 0.0 | 0.05 Other | | 0.2515 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 356 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670271 -2224.6703 -2224.6703 1196.547 -505.93154 563.31989 3532.2528 -2224.6703 0 670300 -2224.7072 -2224.7072 -99.33163 -129.56843 -92.905112 -75.521348 -2224.7072 0 670400 -2224.7106 -2224.7106 11.829202 -6.315671 33.935452 7.8678239 -2224.7106 0 670500 -2224.7107 -2224.7107 0.46640828 2.7965283 0.51576943 -1.9130729 -2224.7107 0 670600 -2224.7107 -2224.7107 -1.8245656 -1.1574594 -2.7896394 -1.5265979 -2224.7107 0 670700 -2224.7107 -2224.7107 0.57634937 -0.076461715 2.3022856 -0.49677581 -2224.7107 0 670800 -2224.7107 -2224.7107 0.14304416 0.14112303 0.31802014 -0.030010683 -2224.7107 0 670859 -2224.7107 -2224.7107 -0.066132327 -0.045078056 -0.057264521 -0.096054404 -2224.7107 0 Loop time of 2.33815 on 1 procs for 588 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 = -2224.67025572 -2224.71067908 -2224.71067908 Force two-norm initial, final = 12.15 0.00048214 Force max component initial, final = 11.6608 0.000317093 Final line search alpha, max atom move = 1 0.000317093 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5435 | 1.5435 | 1.5435 | 0.0 | 66.02 Neigh | 0.49888 | 0.49888 | 0.49888 | 0.0 | 21.34 Comm | 0.099369 | 0.099369 | 0.099369 | 0.0 | 4.25 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.04 Other | | 0.1951 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 306 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670859 -2224.1409 -2224.1409 912.02675 -381.58234 423.69649 2693.9661 -2224.1409 0 670900 -2224.1629 -2224.1629 -7.8420795 -73.476865 128.74972 -78.799091 -2224.1629 0 671000 -2224.1643 -2224.1643 3.6390225 0.92674133 5.6572451 4.333081 -2224.1643 0 671100 -2224.1644 -2224.1644 -2.1434272 -3.770795 -0.90327374 -1.7562129 -2224.1644 0 671200 -2224.1644 -2224.1644 0.99212201 -2.9582248 2.7117612 3.2228296 -2224.1644 0 671300 -2224.1644 -2224.1644 0.047952026 -1.0017863 0.43804912 0.70759329 -2224.1644 0 671400 -2224.1644 -2224.1644 0.046829903 0.00072817559 0.16504121 -0.025279677 -2224.1644 0 671427 -2224.1644 -2224.1644 -0.025534284 -0.045720297 0.04260343 -0.073485987 -2224.1644 0 Loop time of 2.12428 on 1 procs for 568 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 = -2224.1408661 -2224.16437051 -2224.16437051 Force two-norm initial, final = 9.25962 0.000330486 Force max component initial, final = 8.89574 0.000242655 Final line search alpha, max atom move = 1 0.000242655 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3154 | 1.3154 | 1.3154 | 0.0 | 61.92 Neigh | 0.51482 | 0.51482 | 0.51482 | 0.0 | 24.23 Comm | 0.13114 | 0.13114 | 0.13114 | 0.0 | 6.17 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.05 Other | | 0.1616 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 268 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671427 -2223.7895 -2223.7895 561.30272 -295.66325 255.83799 1723.7334 -2223.7895 0 671500 -2223.7996 -2223.7996 0.66608254 -4.5466677 -12.185376 18.730292 -2223.7996 0 671600 -2223.7998 -2223.7998 0.32961193 2.9989437 -0.95721411 -1.0528938 -2223.7998 0 671700 -2223.7998 -2223.7998 0.38066011 1.0621596 -2.7070735 2.7868942 -2223.7998 0 671800 -2223.7998 -2223.7998 -0.59489643 0.7862498 -1.8820418 -0.68889726 -2223.7998 0 671900 -2223.7998 -2223.7998 -0.86566286 -0.33805805 -1.2907455 -0.96818504 -2223.7998 0 671971 -2223.7998 -2223.7998 -0.05816621 -0.12266337 -0.049324314 -0.0025109466 -2223.7998 0 Loop time of 2.14146 on 1 procs for 544 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 = -2223.78951092 -2223.79984715 -2223.79984715 Force two-norm initial, final = 5.95029 0.000752092 Force max component initial, final = 5.69309 0.000405191 Final line search alpha, max atom move = 1 0.000405191 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3519 | 1.3519 | 1.3519 | 0.0 | 63.13 Neigh | 0.54156 | 0.54156 | 0.54156 | 0.0 | 25.29 Comm | 0.13411 | 0.13411 | 0.13411 | 0.0 | 6.26 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.04 Other | | 0.1127 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 272 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671971 -2223.6177 -2223.6177 275.63832 -123.74722 124.1975 826.46468 -2223.6177 0 672000 -2223.62 -2223.62 -29.439753 -19.722297 38.414009 -107.01097 -2223.62 0 672100 -2223.6202 -2223.6202 -16.592279 -10.361225 -16.198384 -23.217227 -2223.6202 0 672200 -2223.6202 -2223.6202 -0.14021427 -0.14497702 -0.17137033 -0.10429548 -2223.6202 0 672300 -2223.6202 -2223.6202 -0.61620751 -0.41351556 -0.37843442 -1.0566725 -2223.6202 0 672400 -2223.6202 -2223.6202 -0.14794199 -0.12468936 -0.24320281 -0.075933805 -2223.6202 0 672500 -2223.6202 -2223.6202 0.049456313 0.0035016352 0.052617927 0.092249377 -2223.6202 0 672600 -2223.6202 -2223.6202 -0.073683916 -0.093275327 -0.077047011 -0.050729412 -2223.6202 0 672700 -2223.6202 -2223.6202 -0.013829786 -0.0029996216 -0.032513577 -0.0059761605 -2223.6202 0 672740 -2223.6202 -2223.6202 0.00054485533 0.0060836827 -0.0040189172 -0.00043019947 -2223.6202 0 Loop time of 2.68735 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 = -2223.61768327 -2223.62019658 -2223.62019658 Force two-norm initial, final = 2.84791 5.76656e-05 Force max component initial, final = 2.72998 2.00971e-05 Final line search alpha, max atom move = 1 2.00971e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8183 | 1.8183 | 1.8183 | 0.0 | 67.66 Neigh | 0.41593 | 0.41593 | 0.41593 | 0.0 | 15.48 Comm | 0.13544 | 0.13544 | 0.13544 | 0.0 | 5.04 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.0013509 | 0.0013509 | 0.0013509 | 0.0 | 0.05 Other | | 0.316 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 202 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672740 -2223.6243 -2223.6243 -4.2678383 1.6108287 -1.7264228 -12.687921 -2223.6243 0 672800 -2223.6243 -2223.6243 0.075924127 -0.10374739 0.8596384 -0.52811863 -2223.6243 0 672900 -2223.6243 -2223.6243 0.016836841 0.00050961204 0.086977566 -0.036976656 -2223.6243 0 673000 -2223.6243 -2223.6243 -0.00023921514 -0.0065734633 0.0051857819 0.00067003595 -2223.6243 0 673100 -2223.6243 -2223.6243 0.0045467568 0.0045058851 0.0045493459 0.0045850395 -2223.6243 0 673200 -2223.6243 -2223.6243 -7.8737589e-06 -1.0386771e-05 -7.5723222e-06 -5.6621837e-06 -2223.6243 0 673300 -2223.6243 -2223.6243 -1.0509477e-09 -3.9138165e-08 9.4232105e-08 -5.8246783e-08 -2223.6243 0 673400 -2223.6243 -2223.6243 2.7633818e-09 -1.9035157e-08 9.4568713e-09 1.7868431e-08 -2223.6243 0 673426 -2223.6243 -2223.6243 -8.4722365e-10 -3.3584993e-09 -5.8983182e-10 1.4066601e-09 -2223.6243 0 Loop time of 1.98727 on 1 procs for 686 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 = -2223.62425896 -2223.62425938 -2223.62425938 Force two-norm initial, final = 0.0431299 2.26203e-11 Force max component initial, final = 0.0419135 1.10945e-11 Final line search alpha, max atom move = 1 1.10945e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6969 | 1.6969 | 1.6969 | 0.0 | 85.39 Neigh | 0.014026 | 0.014026 | 0.014026 | 0.0 | 0.71 Comm | 0.052465 | 0.052465 | 0.052465 | 0.0 | 2.64 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.06 Other | | 0.2224 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 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 : 673426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673426 -2223.8102 -2223.8102 -282.76552 127.42122 -128.93418 -846.78361 -2223.8102 0 673500 -2223.8128 -2223.8128 6.0255564 12.56187 -0.38095862 5.8957582 -2223.8128 0 673600 -2223.8128 -2223.8128 2.2227047 -0.68197495 -0.97074281 8.3208318 -2223.8128 0 673700 -2223.8128 -2223.8128 1.7911708 2.0475075 4.2280029 -0.90199788 -2223.8128 0 673800 -2223.8128 -2223.8128 -0.28561645 -0.11163196 -0.86270853 0.11749113 -2223.8128 0 673900 -2223.8128 -2223.8128 -0.048671179 0.089872727 0.057354556 -0.29324082 -2223.8128 0 674000 -2223.8128 -2223.8128 -0.061893576 0.10059176 -0.21729552 -0.068976969 -2223.8128 0 674100 -2223.8128 -2223.8128 0.010964204 0.075445648 0.017386404 -0.059939441 -2223.8128 0 674140 -2223.8128 -2223.8128 -0.15416498 -0.12631128 -0.24179924 -0.094384431 -2223.8128 0 Loop time of 2.43435 on 1 procs for 714 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 = -2223.81020027 -2223.8128253 -2223.8128253 Force two-norm initial, final = 2.91606 0.000954376 Force max component initial, final = 2.79727 0.000798713 Final line search alpha, max atom move = 1 0.000798713 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6908 | 1.6908 | 1.6908 | 0.0 | 69.45 Neigh | 0.38275 | 0.38275 | 0.38275 | 0.0 | 15.72 Comm | 0.13791 | 0.13791 | 0.13791 | 0.0 | 5.66 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.013392 | 0.013392 | 0.013392 | 0.0 | 0.55 Other | | 0.2093 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 210 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674140 -2224.1748 -2224.1748 -556.57685 289.02886 -255.03392 -1703.7255 -2224.1748 0 674200 -2224.1847 -2224.1847 -173.18613 -468.91564 100.35226 -150.99502 -2224.1847 0 674300 -2224.185 -2224.185 9.1495914 -21.277397 -11.64845 60.37462 -2224.185 0 674400 -2224.185 -2224.185 0.40505831 1.9884159 -1.4199614 0.64672039 -2224.185 0 674500 -2224.185 -2224.185 -0.32884289 -0.40726207 -0.29291147 -0.28635511 -2224.185 0 674600 -2224.185 -2224.185 0.65646308 1.863149 0.46373346 -0.35749326 -2224.185 0 674700 -2224.185 -2224.185 -0.036552522 0.028640459 0.031340273 -0.1696383 -2224.185 0 674800 -2224.185 -2224.185 0.61283842 0.79672812 0.63505297 0.40673416 -2224.185 0 674900 -2224.185 -2224.185 0.084449951 0.15300878 0.068150748 0.032190321 -2224.185 0 675000 -2224.185 -2224.185 -0.00040131555 -0.00075099806 0.0011930193 -0.0016459679 -2224.185 0 675100 -2224.185 -2224.185 -0.00042451995 0.00021131471 -0.001352858 -0.00013201659 -2224.185 0 675200 -2224.185 -2224.185 7.6322451e-08 2.1206699e-05 2.6510492e-06 -2.3628781e-05 -2224.185 0 675300 -2224.185 -2224.185 -3.9548985e-07 -8.4623743e-07 -1.592323e-06 1.2520909e-06 -2224.185 0 675341 -2224.185 -2224.185 2.0499089e-08 -5.2706208e-08 5.9337639e-08 5.4865837e-08 -2224.185 0 Loop time of 4.01098 on 1 procs for 1201 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 = -2224.17475141 -2224.18504625 -2224.18504625 Force two-norm initial, final = 5.87505 5.31086e-10 Force max component initial, final = 5.62772 1.9598e-10 Final line search alpha, max atom move = 1 1.9598e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8116 | 2.8116 | 2.8116 | 0.0 | 70.10 Neigh | 0.61679 | 0.61679 | 0.61679 | 0.0 | 15.38 Comm | 0.20127 | 0.20127 | 0.20127 | 0.0 | 5.02 Output | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.01 Modify | 0.0019646 | 0.0019646 | 0.0019646 | 0.0 | 0.05 Other | | 0.3789 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 322 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675341 -2224.7157 -2224.7157 -832.24451 350.6039 -366.02757 -2481.3099 -2224.7157 0 675400 -2224.7371 -2224.7371 24.904799 238.31119 -139.21703 -24.379763 -2224.7371 0 675500 -2224.7381 -2224.7381 1.509115 1.2544535 -5.6525519 8.9254434 -2224.7381 0 675600 -2224.7381 -2224.7381 -0.9433795 -5.632623 11.574071 -8.7715861 -2224.7381 0 675700 -2224.7381 -2224.7381 -0.15504133 -0.92065263 -0.55815911 1.0136878 -2224.7381 0 675800 -2224.7381 -2224.7381 -0.43224767 -0.048498532 -0.4714993 -0.77674519 -2224.7381 0 675900 -2224.7381 -2224.7381 0.22895249 0.37064207 -0.15903042 0.47524583 -2224.7381 0 676000 -2224.7381 -2224.7381 1.2720011 0.64372943 2.6527357 0.51953835 -2224.7381 0 676100 -2224.7381 -2224.7381 -0.034095877 -0.02296717 -0.057331152 -0.021989308 -2224.7381 0 676191 -2224.7381 -2224.7381 -0.1502349 -0.1629655 -0.066452264 -0.22128695 -2224.7381 0 Loop time of 3.16612 on 1 procs for 850 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 = -2224.71566484 -2224.73809783 -2224.73809783 Force two-norm initial, final = 8.5204 0.00100653 Force max component initial, final = 8.19513 0.000730862 Final line search alpha, max atom move = 1 0.000730862 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0736 | 2.0736 | 2.0736 | 0.0 | 65.49 Neigh | 0.75391 | 0.75391 | 0.75391 | 0.0 | 23.81 Comm | 0.10397 | 0.10397 | 0.10397 | 0.0 | 3.28 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0013704 | 0.0013704 | 0.0013704 | 0.0 | 0.04 Other | | 0.233 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 386 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676191 -2225.4272 -2225.4272 -1059.7804 482.49223 -469.78454 -3192.0488 -2225.4272 0 676200 -2225.4526 -2225.4526 -238.40564 -82.907422 -86.284508 -546.02499 -2225.4526 0 676300 -2225.4649 -2225.4649 1.0576581 -18.490925 19.878459 1.7854406 -2225.4649 0 676400 -2225.465 -2225.465 0.89358185 -3.9282852 -33.868326 40.477357 -2225.465 0 676500 -2225.4651 -2225.4651 10.434707 19.648382 6.5192149 5.136524 -2225.4651 0 676600 -2225.4651 -2225.4651 -0.95933095 -0.063603053 -0.33814548 -2.4762443 -2225.4651 0 676700 -2225.4651 -2225.4651 0.46324273 4.5676445 -6.1879054 3.0099891 -2225.4651 0 676800 -2225.4651 -2225.4651 0.19489056 0.16734379 0.63634891 -0.21902103 -2225.4651 0 676850 -2225.4651 -2225.4651 0.023939203 -0.13192729 -0.054335034 0.25807993 -2225.4651 0 Loop time of 2.52362 on 1 procs for 659 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 = -2225.42719036 -2225.465083 -2225.465083 Force two-norm initial, final = 10.9749 0.00100393 Force max component initial, final = 10.5404 0.000852219 Final line search alpha, max atom move = 1 0.000852219 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5139 | 1.5139 | 1.5139 | 0.0 | 59.99 Neigh | 0.69932 | 0.69932 | 0.69932 | 0.0 | 27.71 Comm | 0.10814 | 0.10814 | 0.10814 | 0.0 | 4.29 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.04 Other | | 0.2009 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 328 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676850 -2226.2933 -2226.2933 -1295.0937 559.47035 -624.58317 -3820.1683 -2226.2933 0 676900 -2226.3452 -2226.3452 -101.05706 -127.7694 -303.91123 128.50946 -2226.3452 0 677000 -2226.3483 -2226.3483 -31.226497 25.965253 -79.485128 -40.159615 -2226.3483 0 677100 -2226.3483 -2226.3483 -0.9691398 -0.92504717 -1.640357 -0.34201523 -2226.3483 0 677200 -2226.3483 -2226.3483 -0.78003634 -2.8605047 3.8275225 -3.3071269 -2226.3483 0 677300 -2226.3484 -2226.3484 2.2120428 -0.54199864 3.0506209 4.1275061 -2226.3484 0 677400 -2226.3484 -2226.3484 0.092442242 0.08621362 0.068210165 0.12290294 -2226.3484 0 677500 -2226.3484 -2226.3484 -0.03419219 0.07309116 -0.093428391 -0.082239339 -2226.3484 0 677571 -2226.3484 -2226.3484 0.00061927175 -0.00099829061 0.0038788798 -0.0010227739 -2226.3484 0 Loop time of 2.90218 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 = energy tolerance Energy initial, next-to-last, final = -2226.293319 -2226.34835319 -2226.34835319 Force two-norm initial, final = 13.1543 2.1385e-05 Force max component initial, final = 12.6113 1.28017e-05 Final line search alpha, max atom move = 1 1.28017e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7875 | 1.7875 | 1.7875 | 0.0 | 61.59 Neigh | 0.74819 | 0.74819 | 0.74819 | 0.0 | 25.78 Comm | 0.19186 | 0.19186 | 0.19186 | 0.0 | 6.61 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.04 Other | | 0.1731 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 378 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677571 -2227.2812 -2227.2812 -1444.1298 662.99294 -735.28578 -4260.0967 -2227.2812 0 677600 -2227.3451 -2227.3451 943.856 347.63031 1102.9727 1380.965 -2227.3451 0 677700 -2227.3506 -2227.3506 9.4105979 157.79938 -97.334268 -32.233323 -2227.3506 0 677800 -2227.3511 -2227.3511 13.814796 -7.3524574 42.843716 5.9531289 -2227.3511 0 677900 -2227.3512 -2227.3512 -5.4366409 4.9022873 -8.9286977 -12.283512 -2227.3512 0 678000 -2227.3512 -2227.3512 -1.8938634 -1.1907958 0.17240284 -4.6631971 -2227.3512 0 678100 -2227.3512 -2227.3512 -0.69019114 0.65211038 -0.32331287 -2.3993709 -2227.3512 0 678200 -2227.3512 -2227.3512 0.042258827 -0.012478271 0.14301922 -0.003764466 -2227.3512 0 678300 -2227.3512 -2227.3512 -0.65503493 -0.63775435 -0.82096073 -0.50638972 -2227.3512 0 678400 -2227.3512 -2227.3512 0.0090059581 -0.019245995 0.048658277 -0.0023944085 -2227.3512 0 678422 -2227.3512 -2227.3512 0.043605681 0.089380911 0.091252213 -0.049816081 -2227.3512 0 Loop time of 3.24996 on 1 procs for 851 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 = -2227.28115612 -2227.35118737 -2227.35118737 Force two-norm initial, final = 14.707 0.000483366 Force max component initial, final = 14.0592 0.000301066 Final line search alpha, max atom move = 1 0.000301066 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1167 | 2.1167 | 2.1167 | 0.0 | 65.13 Neigh | 0.75379 | 0.75379 | 0.75379 | 0.0 | 23.19 Comm | 0.13776 | 0.13776 | 0.13776 | 0.0 | 4.24 Output | 0.012634 | 0.012634 | 0.012634 | 0.0 | 0.39 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.04 Other | | 0.2277 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 424 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678422 -2228.3301 -2228.3301 -1491.2403 742.2981 -829.10836 -4386.9106 -2228.3301 0 678500 -2228.404 -2228.404 24.425677 162.63041 -23.834538 -65.518837 -2228.404 0 678600 -2228.4055 -2228.4055 8.7807583 -23.697065 58.380607 -8.3412669 -2228.4055 0 678700 -2228.4055 -2228.4055 -0.81217415 -1.7506185 1.7165001 -2.4024041 -2228.4055 0 678800 -2228.4055 -2228.4055 -4.2057143 -0.32479599 -5.4574398 -6.8349072 -2228.4055 0 678900 -2228.4055 -2228.4055 0.70020704 -0.62900759 0.93466408 1.7949646 -2228.4055 0 679000 -2228.4055 -2228.4055 0.12187403 0.58265522 -0.38559173 0.16855861 -2228.4055 0 679100 -2228.4055 -2228.4055 -0.032364382 -0.021489254 -0.042089777 -0.033514114 -2228.4055 0 679200 -2228.4055 -2228.4055 6.8530306e-06 0.0001336274 -0.00041072495 0.00029765664 -2228.4055 0 679300 -2228.4055 -2228.4055 6.2256678e-07 7.9998645e-06 1.4744925e-05 -2.0877089e-05 -2228.4055 0 679400 -2228.4055 -2228.4055 -1.8314135e-07 -4.9099538e-07 3.3162899e-07 -3.9005766e-07 -2228.4055 0 679500 -2228.4055 -2228.4055 1.5157233e-08 2.2441294e-08 2.7040611e-09 2.0326345e-08 -2228.4055 0 679501 -2228.4055 -2228.4055 -1.1117454e-09 -3.0066219e-10 5.8773367e-10 -3.6223078e-09 -2228.4055 0 Loop time of 4.02132 on 1 procs for 1079 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 = -2228.3300639 -2228.40552626 -2228.40552626 Force two-norm initial, final = 15.2179 2.63222e-11 Force max component initial, final = 14.4728 1.1951e-11 Final line search alpha, max atom move = 1 1.1951e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7356 | 2.7356 | 2.7356 | 0.0 | 68.03 Neigh | 0.76415 | 0.76415 | 0.76415 | 0.0 | 19.00 Comm | 0.11138 | 0.11138 | 0.11138 | 0.0 | 2.77 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.01 Modify | 0.0018878 | 0.0018878 | 0.0018878 | 0.0 | 0.05 Other | | 0.4079 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 420 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679501 -2229.3259 -2229.3259 -1385.2818 801.9234 -886.86778 -4070.901 -2229.3259 0 679600 -2229.3915 -2229.3915 -147.28177 -80.593067 -151.5872 -209.66505 -2229.3915 0 679700 -2229.3921 -2229.3921 -6.9829032 -21.544166 -6.0522592 6.6477158 -2229.3921 0 679800 -2229.3921 -2229.3921 -0.68439248 1.908745 -3.276822 -0.68510045 -2229.3921 0 679900 -2229.3921 -2229.3921 1.2033944 -3.5289706 8.6993881 -1.5602344 -2229.3921 0 680000 -2229.3921 -2229.3921 0.9242829 2.4921701 0.55285058 -0.27217203 -2229.3921 0 680100 -2229.3921 -2229.3921 -0.4173664 0.035615257 -0.48648263 -0.80123181 -2229.3921 0 680200 -2229.3921 -2229.3921 -0.036714954 -0.2619735 0.10818789 0.043640745 -2229.3921 0 680300 -2229.3921 -2229.3921 -0.14487088 -0.25788447 -0.32627296 0.14954479 -2229.3921 0 680400 -2229.3921 -2229.3921 -0.022091318 -0.060300744 0.019613036 -0.025586246 -2229.3921 0 680500 -2229.3921 -2229.3921 -0.026522933 0.009894678 -0.052694755 -0.036768723 -2229.3921 0 680600 -2229.3921 -2229.3921 -0.0018892563 -0.020032078 -0.0021815553 0.016545865 -2229.3921 0 680645 -2229.3921 -2229.3921 -6.2751131e-05 -0.00036475071 0.00029809657 -0.00012159926 -2229.3921 0 Loop time of 3.67593 on 1 procs for 1144 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 = -2229.32588076 -2229.39210012 -2229.39210012 Force two-norm initial, final = 14.2616 2.76684e-06 Force max component initial, final = 13.4256 1.20235e-06 Final line search alpha, max atom move = 1 1.20235e-06 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4008 | 2.4008 | 2.4008 | 0.0 | 65.31 Neigh | 0.68447 | 0.68447 | 0.68447 | 0.0 | 18.62 Comm | 0.24224 | 0.24224 | 0.24224 | 0.0 | 6.59 Output | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.01 Modify | 0.017988 | 0.017988 | 0.017988 | 0.0 | 0.49 Other | | 0.33 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48482 ave 48482 max 48482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48482 Ave neighs/atom = 417.948 Neighbor list builds = 386 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680645 -2230.103 -2230.103 -1059.8913 821.851 -886.62672 -3114.8983 -2230.103 0 680700 -2230.1385 -2230.1385 42.630682 -42.86064 -56.075128 226.82781 -2230.1385 0 680800 -2230.1413 -2230.1413 -25.220719 -16.886081 -39.12329 -19.652786 -2230.1413 0 680900 -2230.1416 -2230.1416 -16.789374 -37.749655 -28.674761 16.056294 -2230.1416 0 681000 -2230.1417 -2230.1417 -2.0513925 2.1167679 -4.8110049 -3.4599404 -2230.1417 0 681100 -2230.1417 -2230.1417 -0.54579708 -0.094396758 -1.1407347 -0.40225974 -2230.1417 0 681200 -2230.1417 -2230.1417 -0.2035956 -0.29793471 -0.24601629 -0.066835782 -2230.1417 0 681300 -2230.1417 -2230.1417 0.072060377 -0.29615659 -0.079005922 0.59134364 -2230.1417 0 681400 -2230.1417 -2230.1417 -0.045791435 -0.054393721 -0.021706163 -0.06127442 -2230.1417 0 681500 -2230.1417 -2230.1417 -1.5340537e-05 -0.00013374599 0.00047139167 -0.00038366729 -2230.1417 0 681600 -2230.1417 -2230.1417 8.1170394e-06 -2.8084581e-05 8.8968893e-06 4.353881e-05 -2230.1417 0 681700 -2230.1417 -2230.1417 4.0125597e-07 4.7241471e-05 -2.9750879e-05 -1.6286824e-05 -2230.1417 0 681800 -2230.1417 -2230.1417 -2.632164e-08 -1.9976877e-08 5.6955701e-08 -1.1594374e-07 -2230.1417 0 681876 -2230.1417 -2230.1417 1.492484e-07 9.4920247e-08 5.2203705e-08 3.0062125e-07 -2230.1417 0 Loop time of 4.23491 on 1 procs for 1231 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 = -2230.10296165 -2230.14165867 -2230.14165867 Force two-norm initial, final = 11.2197 1.05727e-09 Force max component initial, final = 10.2695 9.91184e-10 Final line search alpha, max atom move = 1 9.91184e-10 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0458 | 3.0458 | 3.0458 | 0.0 | 71.92 Neigh | 0.6744 | 0.6744 | 0.6744 | 0.0 | 15.92 Comm | 0.15507 | 0.15507 | 0.15507 | 0.0 | 3.66 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.01 Modify | 0.0020442 | 0.0020442 | 0.0020442 | 0.0 | 0.05 Other | | 0.3572 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 349 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681876 -2230.4516 -2230.4516 -447.44514 819.5853 -789.23463 -1372.6861 -2230.4516 0 681900 -2230.4584 -2230.4584 -66.40085 -41.679208 -104.78586 -52.737481 -2230.4584 0 682000 -2230.4592 -2230.4592 -2.5113996 -7.1866098 3.1567062 -3.5042953 -2230.4592 0 682100 -2230.4592 -2230.4592 -2.0966558 -3.0452129 -0.034570852 -3.2101836 -2230.4592 0 682200 -2230.4593 -2230.4593 -0.54692203 -0.91252505 -0.74549539 0.017254343 -2230.4593 0 682300 -2230.4593 -2230.4593 0.17095605 0.17133808 0.17327998 0.1682501 -2230.4593 0 682400 -2230.4593 -2230.4593 0.041245996 -0.73605635 -0.61605151 1.4758459 -2230.4593 0 682500 -2230.4593 -2230.4593 0.064771333 0.083209661 0.086259509 0.02484483 -2230.4593 0 682600 -2230.4593 -2230.4593 0.00032815419 -0.0098938574 0.0094238344 0.0014544856 -2230.4593 0 682614 -2230.4593 -2230.4593 1.1332475e-05 4.5280057e-05 -3.8463285e-05 2.7180653e-05 -2230.4593 0 Loop time of 2.73617 on 1 procs for 738 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 = -2230.45158284 -2230.4592559 -2230.4592559 Force two-norm initial, final = 5.95248 2.0475e-06 Force max component initial, final = 4.5246 3.54867e-07 Final line search alpha, max atom move = 1 3.54867e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9019 | 1.9019 | 1.9019 | 0.0 | 69.51 Neigh | 0.50455 | 0.50455 | 0.50455 | 0.0 | 18.44 Comm | 0.10849 | 0.10849 | 0.10849 | 0.0 | 3.97 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.05 Other | | 0.2197 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48562 ave 48562 max 48562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48562 Ave neighs/atom = 418.638 Neighbor list builds = 294 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682614 -2230.2041 -2230.2041 382.24618 728.74687 -619.22482 1037.2165 -2230.2041 0 682700 -2230.2082 -2230.2082 -58.618455 -129.80243 -28.014318 -18.038614 -2230.2082 0 682800 -2230.2082 -2230.2082 -3.7906701 -0.13611751 -3.9111713 -7.3247215 -2230.2082 0 682900 -2230.2082 -2230.2082 0.13434863 -0.022285786 -0.48184641 0.90717809 -2230.2082 0 683000 -2230.2082 -2230.2082 -0.057181458 -0.064140777 -0.038522348 -0.068881248 -2230.2082 0 683100 -2230.2082 -2230.2082 -0.080971504 0.074952362 -0.18236581 -0.13550107 -2230.2082 0 683200 -2230.2082 -2230.2082 -0.14465687 -0.29540761 -0.059303985 -0.079259012 -2230.2082 0 683211 -2230.2082 -2230.2082 0.0853922 0.1614784 0.0026754312 0.092022763 -2230.2082 0 Loop time of 2.23017 on 1 procs for 597 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 = -2230.20411836 -2230.20824637 -2230.20824637 Force two-norm initial, final = 4.70484 0.000667944 Force max component initial, final = 3.41852 0.000532211 Final line search alpha, max atom move = 1 0.000532211 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4139 | 1.4139 | 1.4139 | 0.0 | 63.40 Neigh | 0.50848 | 0.50848 | 0.50848 | 0.0 | 22.80 Comm | 0.090802 | 0.090802 | 0.090802 | 0.0 | 4.07 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.013377 | 0.013377 | 0.013377 | 0.0 | 0.60 Other | | 0.2035 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48578 ave 48578 max 48578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48578 Ave neighs/atom = 418.776 Neighbor list builds = 246 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683211 -2229.3471 -2229.3471 1302.8666 580.51878 -355.67187 3683.753 -2229.3471 0 683300 -2229.3928 -2229.3928 -75.793797 -52.833392 -137.39909 -37.148909 -2229.3928 0 683400 -2229.3939 -2229.3939 7.3999364 7.7330401 13.006706 1.4600626 -2229.3939 0 683500 -2229.394 -2229.394 -2.2511646 -2.0452139 -0.32857348 -4.3797064 -2229.394 0 683600 -2229.394 -2229.394 -0.59556491 -0.65173464 -0.84549892 -0.28946117 -2229.394 0 683700 -2229.394 -2229.394 -0.36266455 0.84648216 -0.71527442 -1.2192014 -2229.394 0 683800 -2229.394 -2229.394 -0.065825872 -0.0010044214 -0.096062905 -0.10041029 -2229.394 0 683858 -2229.394 -2229.394 -0.032109769 -0.080623343 -0.040414293 0.024708327 -2229.394 0 Loop time of 2.5491 on 1 procs for 647 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 = -2229.34706419 -2229.39396394 -2229.39396394 Force two-norm initial, final = 12.6025 0.000373388 Force max component initial, final = 12.142 0.000265815 Final line search alpha, max atom move = 1 0.000265815 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5024 | 1.5024 | 1.5024 | 0.0 | 58.94 Neigh | 0.72286 | 0.72286 | 0.72286 | 0.0 | 28.36 Comm | 0.13792 | 0.13792 | 0.13792 | 0.0 | 5.41 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.04 Other | | 0.1846 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 Neighbor list builds = 350 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683858 -2228.049 -2228.049 2016.0242 334.82307 -120.14253 5833.392 -2228.049 0 683900 -2228.1555 -2228.1555 -39.502871 -35.650258 -10.816499 -72.041857 -2228.1555 0 684000 -2228.1613 -2228.1613 26.674642 40.819648 35.760239 3.444039 -2228.1613 0 684100 -2228.1615 -2228.1615 23.863368 34.369245 8.0845562 29.136302 -2228.1615 0 684200 -2228.1615 -2228.1615 4.3183433 -0.93006285 3.0944811 10.790612 -2228.1615 0 684300 -2228.1615 -2228.1615 -3.519009 -3.3974086 -3.6569811 -3.5026371 -2228.1615 0 684400 -2228.1615 -2228.1615 0.040193393 1.3209758 0.27799887 -1.4783945 -2228.1615 0 684500 -2228.1615 -2228.1615 0.012158769 -0.0035323888 0.025557225 0.014451469 -2228.1615 0 684600 -2228.1615 -2228.1615 -0.00058973493 0.0017559413 -0.0029982039 -0.0005269421 -2228.1615 0 684637 -2228.1615 -2228.1615 0.00010952924 9.8416059e-05 0.00011848184 0.00011168982 -2228.1615 0 Loop time of 2.97228 on 1 procs for 779 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 = -2228.04899867 -2228.16149458 -2228.16149458 Force two-norm initial, final = 19.6758 8.96189e-07 Force max component initial, final = 19.2323 3.90776e-07 Final line search alpha, max atom move = 1 3.90776e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.953 | 1.953 | 1.953 | 0.0 | 65.71 Neigh | 0.58038 | 0.58038 | 0.58038 | 0.0 | 19.53 Comm | 0.19594 | 0.19594 | 0.19594 | 0.0 | 6.59 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 0.05 Other | | 0.2413 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 Neighbor list builds = 386 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684637 -2226.5526 -2226.5526 2411.4856 36.656341 74.868649 7122.9319 -2226.5526 0 684700 -2226.7082 -2226.7082 -42.323738 30.479923 -151.72228 -5.7288608 -2226.7082 0 684800 -2226.713 -2226.713 -84.635683 -14.228645 -164.71566 -74.962742 -2226.713 0 684900 -2226.7135 -2226.7135 -6.1969464 -16.95889 3.1484173 -4.7803659 -2226.7135 0 685000 -2226.7135 -2226.7135 -32.385762 -28.940954 -23.936286 -44.280046 -2226.7135 0 685100 -2226.7135 -2226.7135 -1.281259 0.95374242 -2.1295367 -2.6679826 -2226.7135 0 685200 -2226.7135 -2226.7135 0.50076592 0.18885574 -0.20479053 1.5182326 -2226.7135 0 685300 -2226.7135 -2226.7135 -0.038772139 0.1403269 0.17186731 -0.42851063 -2226.7135 0 685400 -2226.7135 -2226.7135 0.23744387 0.31465025 -0.079556529 0.47723789 -2226.7135 0 685500 -2226.7135 -2226.7135 0.020888723 0.01558917 0.0088030809 0.038273917 -2226.7135 0 685521 -2226.7135 -2226.7135 0.029456301 0.019978542 0.077289311 -0.0088989482 -2226.7135 0 Loop time of 3.37594 on 1 procs for 884 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 = -2226.55259115 -2226.71354456 -2226.71354456 Force two-norm initial, final = 23.985 0.000301207 Force max component initial, final = 23.493 0.000255027 Final line search alpha, max atom move = 1 0.000255027 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0598 | 2.0598 | 2.0598 | 0.0 | 61.01 Neigh | 0.84669 | 0.84669 | 0.84669 | 0.0 | 25.08 Comm | 0.19525 | 0.19525 | 0.19525 | 0.0 | 5.78 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.01 Modify | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 0.04 Other | | 0.2724 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 423 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685521 -2225.0472 -2225.0472 2556.6951 -125.58902 176.12091 7619.5535 -2225.0472 0 685600 -2225.2208 -2225.2208 15.863084 4.6648489 -23.005687 65.930091 -2225.2208 0 685700 -2225.2244 -2225.2244 -29.246714 -2.8438712 -57.338282 -27.557988 -2225.2244 0 685800 -2225.2245 -2225.2245 -6.4097487 -6.9548998 -4.4269154 -7.847431 -2225.2245 0 685900 -2225.2246 -2225.2246 2.4800603 0.47170668 -1.1936951 8.1621692 -2225.2246 0 686000 -2225.2246 -2225.2246 -0.41413407 0.088058706 -0.74113207 -0.58932884 -2225.2246 0 686100 -2225.2246 -2225.2246 -0.32799499 -0.9981721 0.90575395 -0.89156681 -2225.2246 0 686200 -2225.2246 -2225.2246 -0.099197614 -0.11615969 0.013736524 -0.19516968 -2225.2246 0 686300 -2225.2246 -2225.2246 -0.027165385 -0.038477019 -0.048603842 0.0055847058 -2225.2246 0 686400 -2225.2246 -2225.2246 -1.7684641e-05 0.0012047634 -0.00093476712 -0.00032305021 -2225.2246 0 686500 -2225.2246 -2225.2246 2.5286077e-06 2.0558692e-06 1.4278928e-05 -8.7489745e-06 -2225.2246 0 686548 -2225.2246 -2225.2246 -5.691919e-05 -1.6709396e-05 -9.7632334e-05 -5.6415841e-05 -2225.2246 0 Loop time of 3.82048 on 1 procs for 1027 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 = -2225.0471875 -2225.22458459 -2225.22458459 Force two-norm initial, final = 25.658 3.78626e-07 Force max component initial, final = 25.1429 3.22315e-07 Final line search alpha, max atom move = 1 3.22315e-07 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5499 | 2.5499 | 2.5499 | 0.0 | 66.74 Neigh | 0.7902 | 0.7902 | 0.7902 | 0.0 | 20.68 Comm | 0.10497 | 0.10497 | 0.10497 | 0.0 | 2.75 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.01 Modify | 0.010562 | 0.010562 | 0.010562 | 0.0 | 0.28 Other | | 0.3645 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 406 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686548 -2223.6429 -2223.6429 2438.6457 -301.86429 219.36027 7398.4412 -2223.6429 0 686600 -2223.8027 -2223.8027 20.593538 120.09122 -21.666203 -36.644405 -2223.8027 0 686700 -2223.8079 -2223.8079 25.14668 72.603281 20.747793 -17.911035 -2223.8079 0 686800 -2223.8081 -2223.8081 -8.3140318 -20.212123 -1.4897008 -3.2402711 -2223.8081 0 686900 -2223.8081 -2223.8081 -0.33102427 2.0960074 -1.6046751 -1.4844052 -2223.8081 0 687000 -2223.8081 -2223.8081 -1.5827158 12.49838 -6.184912 -11.061616 -2223.8081 0 687100 -2223.8081 -2223.8081 0.17256467 0.31399428 0.083370676 0.12032906 -2223.8081 0 687200 -2223.8081 -2223.8081 0.14019337 0.03083677 0.20840749 0.18133584 -2223.8081 0 687300 -2223.8081 -2223.8081 0.36545924 0.73788694 0.16931454 0.18917623 -2223.8081 0 687400 -2223.8081 -2223.8081 -0.00053208448 -0.00041323733 -0.00037284472 -0.00081017141 -2223.8081 0 687417 -2223.8081 -2223.8081 0.026111853 0.010770605 0.036910642 0.03065431 -2223.8081 0 Loop time of 3.2292 on 1 procs for 869 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 = -2223.64290796 -2223.80813383 -2223.80813383 Force two-norm initial, final = 24.9356 0.000162607 Force max component initial, final = 24.4259 0.000121915 Final line search alpha, max atom move = 1 0.000121915 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0804 | 2.0804 | 2.0804 | 0.0 | 64.43 Neigh | 0.7079 | 0.7079 | 0.7079 | 0.0 | 21.92 Comm | 0.15448 | 0.15448 | 0.15448 | 0.0 | 4.78 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.01 Modify | 0.0015287 | 0.0015287 | 0.0015287 | 0.0 | 0.05 Other | | 0.2845 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 364 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687417 -2223.3387 -2223.3387 735.95546 172.73193 -215.32558 2250.46 -2223.3387 0 687500 -2223.3551 -2223.3551 41.212708 25.245153 45.543337 52.849635 -2223.3551 0 687600 -2223.3553 -2223.3553 3.1467057 7.582531 -0.37403632 2.2316225 -2223.3553 0 687700 -2223.3553 -2223.3553 -4.6710422 -8.4345199 -2.6390458 -2.9395608 -2223.3553 0 687800 -2223.3553 -2223.3553 -0.28866855 -0.24692278 -0.43237189 -0.18671099 -2223.3553 0 687900 -2223.3553 -2223.3553 -0.030605128 0.056822501 -0.11921373 -0.029424158 -2223.3553 0 688000 -2223.3553 -2223.3553 -0.016091178 -0.038782796 -0.041014547 0.031523809 -2223.3553 0 688037 -2223.3553 -2223.3553 0.0020692905 0.0052127291 -0.0041590411 0.0051541835 -2223.3553 0 Loop time of 2.26066 on 1 procs for 620 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 = -2223.33873179 -2223.35528211 -2223.35528211 Force two-norm initial, final = 7.63043 3.00849e-05 Force max component initial, final = 7.43369 1.72214e-05 Final line search alpha, max atom move = 1 1.72214e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.406 | 1.406 | 1.406 | 0.0 | 62.19 Neigh | 0.46921 | 0.46921 | 0.46921 | 0.0 | 20.76 Comm | 0.15816 | 0.15816 | 0.15816 | 0.0 | 7.00 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.05 Other | | 0.2261 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 246 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688037 -2221.9305 -2221.9305 2294.2509 -319.54045 177.5849 7024.7083 -2221.9305 0 688100 -2222.0694 -2222.0694 -56.584016 132.31122 -269.94201 -32.121259 -2222.0694 0 688200 -2222.0735 -2222.0735 -18.871103 -11.092251 -48.174656 2.6535991 -2222.0735 0 688300 -2222.0737 -2222.0737 7.1936426 22.039203 0.31273935 -0.77101514 -2222.0737 0 688400 -2222.0737 -2222.0737 0.42143893 1.2310025 -0.68688527 0.72019953 -2222.0737 0 688500 -2222.0737 -2222.0737 -3.5988372 -1.6597481 -9.4405824 0.30381875 -2222.0737 0 688600 -2222.0737 -2222.0737 -1.0959763 -1.9700056 -0.73959628 -0.5783269 -2222.0737 0 688700 -2222.0737 -2222.0737 -0.034274251 -0.014136196 -0.029047649 -0.059638909 -2222.0737 0 688800 -2222.0737 -2222.0737 -6.265191e-05 -0.00075277682 -0.00083038867 0.0013952098 -2222.0737 0 688900 -2222.0737 -2222.0737 -7.8972634e-07 8.1258111e-07 2.6431847e-07 -3.4460786e-06 -2222.0737 0 688926 -2222.0737 -2222.0737 8.9869186e-09 9.7779379e-09 5.3850498e-09 1.1797768e-08 -2222.0737 0 Loop time of 3.42562 on 1 procs for 889 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 = -2221.93049017 -2222.07374727 -2222.07374727 Force two-norm initial, final = 23.6626 7.60445e-11 Force max component initial, final = 23.2078 3.89759e-11 Final line search alpha, max atom move = 1 3.89759e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0727 | 2.0727 | 2.0727 | 0.0 | 60.51 Neigh | 0.93539 | 0.93539 | 0.93539 | 0.0 | 27.31 Comm | 0.1401 | 0.1401 | 0.1401 | 0.0 | 4.09 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.01 Modify | 0.0014982 | 0.0014982 | 0.0014982 | 0.0 | 0.04 Other | | 0.2755 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 440 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688926 -2220.8631 -2220.8631 1929.7106 -388.9003 171.78593 6006.2461 -2220.8631 0 689000 -2220.9693 -2220.9693 -117.37665 101.42423 -319.91607 -133.6381 -2220.9693 0 689100 -2220.9712 -2220.9712 -6.1213233 2.2112486 -11.238823 -9.336395 -2220.9712 0 689200 -2220.9712 -2220.9712 -4.5487517 -10.566519 -8.5379704 5.4582349 -2220.9712 0 689300 -2220.9712 -2220.9712 -0.36926807 -0.80862696 -0.2283481 -0.070829151 -2220.9712 0 689400 -2220.9712 -2220.9712 0.73559954 2.2182446 0.58740974 -0.59885569 -2220.9712 0 689500 -2220.9712 -2220.9712 -0.042771862 -0.032396588 -0.16686289 0.07094389 -2220.9712 0 689600 -2220.9712 -2220.9712 0.038138148 0.094964107 0.022785637 -0.0033353009 -2220.9712 0 689610 -2220.9712 -2220.9712 0.0084824971 0.015509796 0.0060324273 0.0039052681 -2220.9712 0 Loop time of 2.61277 on 1 procs for 684 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 = -2220.86313187 -2220.97119618 -2220.97119618 Force two-norm initial, final = 20.2682 9.23434e-05 Force max component initial, final = 19.8531 5.12918e-05 Final line search alpha, max atom move = 1 5.12918e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.639 | 1.639 | 1.639 | 0.0 | 62.73 Neigh | 0.58302 | 0.58302 | 0.58302 | 0.0 | 22.31 Comm | 0.15171 | 0.15171 | 0.15171 | 0.0 | 5.81 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.05 Other | | 0.2375 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 308 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689610 -2219.9739 -2219.9739 1593.1696 -395.65493 128.32782 5046.836 -2219.9739 0 689700 -2220.0498 -2220.0498 221.12367 470.35629 190.9419 2.0728223 -2220.0498 0 689800 -2220.0509 -2220.0509 -7.8224268 18.670766 -11.402215 -30.735832 -2220.0509 0 689900 -2220.0509 -2220.0509 8.6483143 14.860341 4.5769116 6.5076906 -2220.0509 0 690000 -2220.0509 -2220.0509 -4.0458297 -2.547917 -7.9293755 -1.6601966 -2220.0509 0 690100 -2220.0509 -2220.0509 -0.31820477 -0.59323931 0.08256742 -0.44394241 -2220.0509 0 690200 -2220.0509 -2220.0509 -0.44024778 -0.19210165 -0.2837594 -0.84488229 -2220.0509 0 690258 -2220.0509 -2220.0509 -0.04333695 -0.091842135 0.043008079 -0.081176793 -2220.0509 0 Loop time of 2.59369 on 1 procs for 648 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 = -2219.97391342 -2220.05089891 -2220.05089891 Force two-norm initial, final = 17.0466 0.000494031 Force max component initial, final = 16.6892 0.000303837 Final line search alpha, max atom move = 1 0.000303837 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5978 | 1.5978 | 1.5978 | 0.0 | 61.60 Neigh | 0.64231 | 0.64231 | 0.64231 | 0.0 | 24.76 Comm | 0.14615 | 0.14615 | 0.14615 | 0.0 | 5.63 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.02 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.05 Other | | 0.2058 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 340 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690258 -2219.2595 -2219.2595 1270.3145 -365.24176 115.00441 4061.1809 -2219.2595 0 690300 -2219.3073 -2219.3073 172.85398 390.22445 24.567297 103.77019 -2219.3073 0 690400 -2219.3101 -2219.3101 -124.32184 -272.82788 -225.88333 125.74568 -2219.3101 0 690500 -2219.3102 -2219.3102 0.98136726 0.42220988 1.2949532 1.2269387 -2219.3102 0 690600 -2219.3102 -2219.3102 0.26217755 0.83420405 0.22549434 -0.27316574 -2219.3102 0 690700 -2219.3102 -2219.3102 -0.2463438 -0.064466873 -0.27358176 -0.40098277 -2219.3102 0 690800 -2219.3102 -2219.3102 -0.05280448 0.18573658 -0.33580019 -0.0083498244 -2219.3102 0 690900 -2219.3102 -2219.3102 -0.05542478 -0.078488634 -0.041153779 -0.046631925 -2219.3102 0 691000 -2219.3102 -2219.3102 0.0031589159 -0.075980215 0.020415691 0.065041272 -2219.3102 0 691100 -2219.3102 -2219.3102 0.00014073635 -7.9268575e-05 2.5231864e-05 0.00047624578 -2219.3102 0 691200 -2219.3102 -2219.3102 9.7954025e-06 2.0844505e-07 -7.2114329e-06 3.6389195e-05 -2219.3102 0 691300 -2219.3102 -2219.3102 1.253348e-06 5.0733221e-06 -8.7066988e-06 7.3934206e-06 -2219.3102 0 691400 -2219.3102 -2219.3102 4.5877595e-07 8.4472673e-07 1.8936439e-07 3.4223672e-07 -2219.3102 0 691404 -2219.3102 -2219.3102 1.0685181e-06 1.1808245e-06 1.3893383e-06 6.3539145e-07 -2219.3102 0 Loop time of 3.9764 on 1 procs for 1146 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 = -2219.25951664 -2219.31022999 -2219.31022999 Force two-norm initial, final = 13.7339 6.66436e-09 Force max component initial, final = 13.4348 4.59736e-09 Final line search alpha, max atom move = 1 4.59736e-09 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7961 | 2.7961 | 2.7961 | 0.0 | 70.32 Neigh | 0.69203 | 0.69203 | 0.69203 | 0.0 | 17.40 Comm | 0.16317 | 0.16317 | 0.16317 | 0.0 | 4.10 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.01 Modify | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 0.05 Other | | 0.3227 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 330 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691404 -2218.7132 -2218.7132 979.72299 -286.09579 101.99707 3123.2677 -2218.7132 0 691500 -2218.7429 -2218.7429 -9.2874443 36.723271 -77.393737 12.808134 -2218.7429 0 691600 -2218.7434 -2218.7434 5.6708485 -4.1387165 8.7214539 12.429808 -2218.7434 0 691700 -2218.7434 -2218.7434 5.0923467 7.3705256 8.3521496 -0.4456353 -2218.7434 0 691800 -2218.7434 -2218.7434 0.10246393 0.57032584 3.2154016 -3.4783356 -2218.7434 0 691900 -2218.7434 -2218.7434 -0.72544603 -0.76649112 -0.64297956 -0.76686741 -2218.7434 0 692000 -2218.7434 -2218.7434 0.16605589 0.029956929 -0.015036511 0.48324725 -2218.7434 0 692100 -2218.7434 -2218.7434 0.17587604 0.2707138 0.1363271 0.12058723 -2218.7434 0 692200 -2218.7434 -2218.7434 -0.42838835 -0.89635889 -0.1813159 -0.20749026 -2218.7434 0 692300 -2218.7434 -2218.7434 -0.076727032 0.070320584 0.13072239 -0.43122407 -2218.7434 0 692400 -2218.7434 -2218.7434 -0.0038858957 0.075037657 0.056473338 -0.14316868 -2218.7434 0 692500 -2218.7434 -2218.7434 0.014025241 0.014405653 0.037596455 -0.0099263849 -2218.7434 0 692545 -2218.7434 -2218.7434 -0.00059720098 0.005982254 -0.010410199 0.0026363425 -2218.7434 0 Loop time of 4.00277 on 1 procs for 1141 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 = -2218.7131575 -2218.74338183 -2218.74338183 Force two-norm initial, final = 10.5642 7.12423e-05 Force max component initial, final = 10.3353 3.44563e-05 Final line search alpha, max atom move = 1 3.44563e-05 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7574 | 2.7574 | 2.7574 | 0.0 | 68.89 Neigh | 0.56145 | 0.56145 | 0.56145 | 0.0 | 14.03 Comm | 0.24652 | 0.24652 | 0.24652 | 0.0 | 6.16 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.01 Modify | 0.0019803 | 0.0019803 | 0.0019803 | 0.0 | 0.05 Other | | 0.435 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 360 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692545 -2218.3294 -2218.3294 679.20018 -221.80712 64.665232 2194.7424 -2218.3294 0 692600 -2218.3438 -2218.3438 -13.973308 -15.800554 -19.074936 -7.0444337 -2218.3438 0 692700 -2218.3445 -2218.3445 -7.6290631 -20.469626 -14.580571 12.163008 -2218.3445 0 692800 -2218.3445 -2218.3445 1.4556911 1.344732 2.826028 0.19631349 -2218.3445 0 692900 -2218.3445 -2218.3445 -0.17744729 -0.393283 -0.22952868 0.090469817 -2218.3445 0 693000 -2218.3445 -2218.3445 0.17322948 0.62536826 -0.75079497 0.64511515 -2218.3445 0 693100 -2218.3445 -2218.3445 0.21491533 0.50314924 0.064197238 0.077399518 -2218.3445 0 693109 -2218.3445 -2218.3445 -0.035050391 -0.045417659 -0.050279232 -0.0094542815 -2218.3445 0 Loop time of 2.29662 on 1 procs for 564 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 = -2218.32938625 -2218.34449912 -2218.34449912 Force two-norm initial, final = 7.42922 0.000480902 Force max component initial, final = 7.26447 0.000166448 Final line search alpha, max atom move = 1 0.000166448 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3219 | 1.3219 | 1.3219 | 0.0 | 57.56 Neigh | 0.65515 | 0.65515 | 0.65515 | 0.0 | 28.53 Comm | 0.10128 | 0.10128 | 0.10128 | 0.0 | 4.41 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.013222 | 0.013222 | 0.013222 | 0.0 | 0.58 Other | | 0.2049 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 326 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693109 -2218.1026 -2218.1026 396.48248 -133.26499 31.824374 1290.888 -2218.1026 0 693200 -2218.1078 -2218.1078 -31.257302 -54.316119 1.8043897 -41.260176 -2218.1078 0 693300 -2218.1079 -2218.1079 -1.7724158 -2.1941125 -0.64253752 -2.4805975 -2218.1079 0 693400 -2218.1079 -2218.1079 -0.44183042 1.7637807 1.6379847 -4.7272567 -2218.1079 0 693500 -2218.1079 -2218.1079 0.34808446 -1.4528051 0.33926661 2.1577919 -2218.1079 0 693600 -2218.1079 -2218.1079 0.17089525 -0.38163833 0.82047767 0.073846408 -2218.1079 0 693700 -2218.1079 -2218.1079 -0.071888017 -0.85441566 0.84766286 -0.20891124 -2218.1079 0 693800 -2218.1079 -2218.1079 -0.2408121 -0.65730814 -0.38881569 0.32368755 -2218.1079 0 693900 -2218.1079 -2218.1079 0.084127657 0.04291088 0.134193 0.075279091 -2218.1079 0 694000 -2218.1079 -2218.1079 -0.04554424 -0.028693188 0.070393169 -0.1783327 -2218.1079 0 694082 -2218.1079 -2218.1079 -0.0084691031 0.00911692 0.013966432 -0.048490662 -2218.1079 0 Loop time of 3.3055 on 1 procs for 973 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 = -2218.10255347 -2218.10786531 -2218.10786531 Force two-norm initial, final = 4.37016 0.000208428 Force max component initial, final = 4.27351 0.000160529 Final line search alpha, max atom move = 1 0.000160529 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3029 | 2.3029 | 2.3029 | 0.0 | 69.67 Neigh | 0.54796 | 0.54796 | 0.54796 | 0.0 | 16.58 Comm | 0.12022 | 0.12022 | 0.12022 | 0.0 | 3.64 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.01 Modify | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 0.05 Other | | 0.3324 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 266 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694082 -2218.0314 -2218.0314 144.94087 -8.0559988 19.66907 423.20953 -2218.0314 0 694100 -2218.0318 -2218.0318 -7.5554811 -12.841261 -6.5503686 -3.2748143 -2218.0318 0 694200 -2218.0319 -2218.0319 -1.3165568 -2.6180925 3.0036569 -4.3352348 -2218.0319 0 694300 -2218.0319 -2218.0319 -0.032253586 0.022408121 -0.035144032 -0.084024846 -2218.0319 0 694400 -2218.0319 -2218.0319 0.47289556 1.0195667 0.56392352 -0.16480354 -2218.0319 0 694500 -2218.0319 -2218.0319 -0.17837149 -0.093876437 -0.20491718 -0.23632086 -2218.0319 0 694600 -2218.0319 -2218.0319 -0.10610938 -0.11271115 -0.050610659 -0.15500634 -2218.0319 0 694700 -2218.0319 -2218.0319 -0.0026575455 0.0041204037 -0.00042177549 -0.011671265 -2218.0319 0 694800 -2218.0319 -2218.0319 0.00086962939 0.051181933 -0.036241817 -0.012331227 -2218.0319 0 694859 -2218.0319 -2218.0319 -2.0400816e-05 5.6612311e-05 4.3288001e-05 -0.00016110276 -2218.0319 0 Loop time of 2.51967 on 1 procs for 777 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 = -2218.03135993 -2218.03193305 -2218.03193305 Force two-norm initial, final = 1.42623 2.97991e-06 Force max component initial, final = 1.40119 5.33391e-07 Final line search alpha, max atom move = 1 5.33391e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8449 | 1.8449 | 1.8449 | 0.0 | 73.22 Neigh | 0.26398 | 0.26398 | 0.26398 | 0.0 | 10.48 Comm | 0.12851 | 0.12851 | 0.12851 | 0.0 | 5.10 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.01 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.05 Other | | 0.2807 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 154 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694859 -2218.1143 -2218.1143 -119.93047 52.589993 11.142012 -423.52341 -2218.1143 0 694900 -2218.1148 -2218.1148 0.83420313 1.246885 22.517175 -21.26145 -2218.1148 0 695000 -2218.1149 -2218.1149 -1.1050244 -0.8788692 2.4821957 -4.9183996 -2218.1149 0 695100 -2218.1149 -2218.1149 0.018029539 -0.24688606 0.085123725 0.21585095 -2218.1149 0 695200 -2218.1149 -2218.1149 -0.26189188 -0.36432132 -0.25242897 -0.16892535 -2218.1149 0 695300 -2218.1149 -2218.1149 -0.0023553642 0.0014524727 0.030743887 -0.039262452 -2218.1149 0 695400 -2218.1149 -2218.1149 -0.01346228 -0.021922002 -0.017115986 -0.0013488514 -2218.1149 0 695500 -2218.1149 -2218.1149 4.5652879e-06 0.00076833273 -0.0027732883 0.0020186514 -2218.1149 0 695600 -2218.1149 -2218.1149 1.1666558e-05 -0.00013578984 0.00017056366 2.258519e-07 -2218.1149 0 695658 -2218.1149 -2218.1149 -4.5997004e-07 -6.500383e-07 -4.6629362e-07 -2.6357819e-07 -2218.1149 0 Loop time of 2.57245 on 1 procs for 799 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 = -2218.11427367 -2218.11488297 -2218.11488297 Force two-norm initial, final = 1.43827 2.93974e-09 Force max component initial, final = 1.40228 2.15219e-09 Final line search alpha, max atom move = 1 2.15219e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8702 | 1.8702 | 1.8702 | 0.0 | 72.70 Neigh | 0.24437 | 0.24437 | 0.24437 | 0.0 | 9.50 Comm | 0.13769 | 0.13769 | 0.13769 | 0.0 | 5.35 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.05 Other | | 0.3185 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695658 -2218.3517 -2218.3517 -378.44483 141.83741 -18.803925 -1258.368 -2218.3517 0 695700 -2218.3566 -2218.3566 26.138603 53.495155 99.638952 -74.718299 -2218.3566 0 695800 -2218.357 -2218.357 3.0797002 7.0339717 0.87524799 1.3298811 -2218.357 0 695900 -2218.357 -2218.357 -0.88670021 -1.9621977 -0.37412392 -0.32377902 -2218.357 0 696000 -2218.357 -2218.357 0.4097119 1.212768 2.4881755 -2.4718078 -2218.357 0 696058 -2218.357 -2218.357 -0.054602968 -0.12061559 -0.26498952 0.2217962 -2218.357 0 Loop time of 1.76318 on 1 procs for 400 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 = -2218.35169407 -2218.35704877 -2218.35704877 Force two-norm initial, final = 4.2641 0.00132262 Force max component initial, final = 4.1663 0.000877263 Final line search alpha, max atom move = 1 0.000877263 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8306 | 0.8306 | 0.8306 | 0.0 | 47.11 Neigh | 0.66633 | 0.66633 | 0.66633 | 0.0 | 37.79 Comm | 0.10067 | 0.10067 | 0.10067 | 0.0 | 5.71 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.04 Other | | 0.1647 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 306 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696058 -2218.7473 -2218.7473 -633.45234 218.67781 -49.607396 -2069.4274 -2218.7473 0 696100 -2218.761 -2218.761 39.996614 443.8157 -93.13871 -230.68714 -2218.761 0 696200 -2218.762 -2218.762 -1.7348256 -7.2341632 -0.12299147 2.1526779 -2218.762 0 696300 -2218.762 -2218.762 -4.7498631 -0.627755 -10.266119 -3.3557153 -2218.762 0 696400 -2218.762 -2218.762 0.38533876 1.2705861 0.63370526 -0.7482751 -2218.762 0 696500 -2218.7621 -2218.7621 -1.8515906 -1.9494783 -4.0160043 0.41071094 -2218.7621 0 696600 -2218.7621 -2218.7621 0.080015553 0.17782819 0.074056271 -0.011837801 -2218.7621 0 696700 -2218.7621 -2218.7621 0.017521823 0.049291677 0.026531302 -0.02325751 -2218.7621 0 696749 -2218.7621 -2218.7621 -0.0047140011 0.012043314 -0.0098349964 -0.016350321 -2218.7621 0 Loop time of 2.55701 on 1 procs for 691 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 = -2218.74730251 -2218.76205081 -2218.76205081 Force two-norm initial, final = 7.00805 7.55933e-05 Force max component initial, final = 6.85089 5.41282e-05 Final line search alpha, max atom move = 1 5.41282e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6358 | 1.6358 | 1.6358 | 0.0 | 63.97 Neigh | 0.6071 | 0.6071 | 0.6071 | 0.0 | 23.74 Comm | 0.10312 | 0.10312 | 0.10312 | 0.0 | 4.03 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.05 Other | | 0.2095 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 318 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696749 -2219.3054 -2219.3054 -912.77243 232.50945 -96.908514 -2873.9182 -2219.3054 0 696800 -2219.3328 -2219.3328 322.84686 329.56035 344.432 294.54821 -2219.3328 0 696900 -2219.3343 -2219.3343 0.97839488 -7.5477142 8.5357856 1.9471132 -2219.3343 0 697000 -2219.3344 -2219.3344 -5.8666247 -5.2994946 -9.3579829 -2.9423966 -2219.3344 0 697100 -2219.3344 -2219.3344 2.109661 3.5508564 0.50715242 2.2709743 -2219.3344 0 697200 -2219.3344 -2219.3344 -0.54798457 -1.0304717 -0.35065579 -0.26282621 -2219.3344 0 697300 -2219.3344 -2219.3344 -0.0095282335 0.66819921 -0.3785339 -0.31825002 -2219.3344 0 697400 -2219.3344 -2219.3344 -0.0051423967 -0.034353872 -0.088152985 0.10707967 -2219.3344 0 697500 -2219.3344 -2219.3344 0.0050520518 0.003516289 0.0024486052 0.0091912613 -2219.3344 0 697600 -2219.3344 -2219.3344 0.00015338759 0.00023823153 -0.0010486244 0.0012705556 -2219.3344 0 697700 -2219.3344 -2219.3344 0.00038932943 0.00049560198 0.00078739989 -0.00011501357 -2219.3344 0 697800 -2219.3344 -2219.3344 4.3612258e-06 -1.3667053e-05 5.9671378e-05 -3.2920647e-05 -2219.3344 0 697848 -2219.3344 -2219.3344 -2.6518978e-08 4.4449467e-08 -1.4251857e-07 1.8512168e-08 -2219.3344 0 Loop time of 3.814 on 1 procs for 1099 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 = -2219.30544024 -2219.334375 -2219.334375 Force two-norm initial, final = 9.71244 5.1548e-09 Force max component initial, final = 9.51252 9.75093e-10 Final line search alpha, max atom move = 1 9.75093e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7614 | 2.7614 | 2.7614 | 0.0 | 72.40 Neigh | 0.52585 | 0.52585 | 0.52585 | 0.0 | 13.79 Comm | 0.16649 | 0.16649 | 0.16649 | 0.0 | 4.37 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.01 Modify | 0.0018921 | 0.0018921 | 0.0018921 | 0.0 | 0.05 Other | | 0.358 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 299 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697848 -2220.0324 -2220.0324 -1151.9929 294.05111 -103.92304 -3646.1068 -2220.0324 0 697900 -2220.0784 -2220.0784 -606.79171 -714.51467 -701.18386 -404.67661 -2220.0784 0 698000 -2220.0799 -2220.0799 -8.6804084 -2.533092 -5.1204384 -18.387695 -2220.0799 0 698100 -2220.08 -2220.08 -4.4254296 -6.384396 -3.5430848 -3.3488078 -2220.08 0 698200 -2220.08 -2220.08 -2.1026576 -0.96500735 -1.055695 -4.2872704 -2220.08 0 698300 -2220.08 -2220.08 0.50203617 0.49228833 -0.035234319 1.0490545 -2220.08 0 698400 -2220.08 -2220.08 0.33204582 1.448855 -0.63313569 0.18041817 -2220.08 0 698500 -2220.08 -2220.08 0.37553472 0.32374443 -0.50993681 1.3127965 -2220.08 0 698600 -2220.08 -2220.08 0.7784001 1.0051858 2.2463151 -0.91630057 -2220.08 0 698683 -2220.08 -2220.08 -0.022634942 -0.027996544 -0.022864156 -0.017044126 -2220.08 0 Loop time of 3.22049 on 1 procs for 835 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 = -2220.03239035 -2220.07997049 -2220.07997049 Force two-norm initial, final = 12.3194 0.000169332 Force max component initial, final = 12.0654 9.26119e-05 Final line search alpha, max atom move = 1 9.26119e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.933 | 1.933 | 1.933 | 0.0 | 60.02 Neigh | 0.83905 | 0.83905 | 0.83905 | 0.0 | 26.05 Comm | 0.13984 | 0.13984 | 0.13984 | 0.0 | 4.34 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.01 Modify | 0.0015404 | 0.0015404 | 0.0015404 | 0.0 | 0.05 Other | | 0.3067 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 373 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698683 -2220.9341 -2220.9341 -1409.4327 310.66875 -139.0272 -4399.9396 -2220.9341 0 698700 -2220.9939 -2220.9939 251.59535 251.04136 -125.16741 628.9121 -2220.9939 0 698800 -2221.0038 -2221.0038 -1.4618432 47.333048 -18.461443 -33.257134 -2221.0038 0 698900 -2221.0047 -2221.0047 5.4214863 15.009204 -11.620602 12.875856 -2221.0047 0 699000 -2221.0048 -2221.0048 -8.121425 -16.623293 -0.38829415 -7.3526882 -2221.0048 0 699100 -2221.0048 -2221.0048 0.94679466 3.0429709 -1.4067842 1.2041973 -2221.0048 0 699200 -2221.0048 -2221.0048 0.29232625 0.16456045 0.2348384 0.47757991 -2221.0048 0 699300 -2221.0048 -2221.0048 0.011891566 -0.74925179 -0.2340557 1.0189822 -2221.0048 0 699400 -2221.0048 -2221.0048 -0.0084049432 -0.014554451 -0.012879662 0.0022192829 -2221.0048 0 699500 -2221.0048 -2221.0048 -4.6874544e-05 -6.1913796e-05 0.00069098084 -0.00076969068 -2221.0048 0 699545 -2221.0048 -2221.0048 -0.00018351402 -0.0004025057 -2.4942297e-05 -0.00012309407 -2221.0048 0 Loop time of 3.3701 on 1 procs for 862 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 = -2220.93406361 -2221.00478909 -2221.00478909 Force two-norm initial, final = 14.8556 1.39586e-06 Force max component initial, final = 14.5554 1.33095e-06 Final line search alpha, max atom move = 1 1.33095e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0645 | 2.0645 | 2.0645 | 0.0 | 61.26 Neigh | 0.85703 | 0.85703 | 0.85703 | 0.0 | 25.43 Comm | 0.13665 | 0.13665 | 0.13665 | 0.0 | 4.05 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 0.05 Other | | 0.31 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 406 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699545 -2222.0149 -2222.0149 -1637.0543 311.89437 -145.0238 -5078.0336 -2222.0149 0 699600 -2222.1062 -2222.1062 253.86186 -153.83645 312.95686 602.46517 -2222.1062 0 699700 -2222.1115 -2222.1115 35.302286 30.871072 40.2536 34.782188 -2222.1115 0 699800 -2222.1118 -2222.1118 -14.06379 -3.328768 -19.084898 -19.777705 -2222.1118 0 699900 -2222.1118 -2222.1118 -0.47256481 -1.4159873 0.57858181 -0.58028889 -2222.1118 0 700000 -2222.1118 -2222.1118 -1.3277682 0.18701565 -1.1860002 -2.98432 -2222.1118 0 700100 -2222.1118 -2222.1118 -0.62500823 -0.39130428 -0.67396422 -0.8097562 -2222.1118 0 700200 -2222.1118 -2222.1118 0.17766707 0.26944565 -0.085791823 0.34934736 -2222.1118 0 700300 -2222.1118 -2222.1118 -0.0098130708 -0.040356124 0.020206833 -0.0092899211 -2222.1118 0 700400 -2222.1118 -2222.1118 0.010443916 0.00594473 0.0067978318 0.018589187 -2222.1118 0 700500 -2222.1118 -2222.1118 0.0087387704 0.014162098 0.0017554551 0.010298758 -2222.1118 0 700600 -2222.1118 -2222.1118 -0.00057403415 -0.011068304 0.009462602 -0.00011640082 -2222.1118 0 700651 -2222.1118 -2222.1118 0.00089666246 0.0017894862 0.0012516727 -0.00035117149 -2222.1118 0 Loop time of 4.0278 on 1 procs for 1106 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 = -2222.01485096 -2222.11180895 -2222.11180895 Force two-norm initial, final = 17.1352 7.31566e-06 Force max component initial, final = 16.7921 5.91454e-06 Final line search alpha, max atom move = 1 5.91454e-06 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5317 | 2.5317 | 2.5317 | 0.0 | 62.86 Neigh | 0.94315 | 0.94315 | 0.94315 | 0.0 | 23.42 Comm | 0.15029 | 0.15029 | 0.15029 | 0.0 | 3.73 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.01 Modify | 0.0018439 | 0.0018439 | 0.0018439 | 0.0 | 0.05 Other | | 0.4003 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 428 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700651 -2223.2712 -2223.2712 -1873.0095 276.20649 -158.85888 -5736.376 -2223.2712 0 700700 -2223.3906 -2223.3906 26.545962 267.06283 146.10707 -333.53201 -2223.3906 0 700800 -2223.3969 -2223.3969 13.317703 12.600329 20.778172 6.574609 -2223.3969 0 700900 -2223.3971 -2223.3971 0.3032714 1.4088484 -0.3645028 -0.13453137 -2223.3971 0 701000 -2223.3971 -2223.3971 4.6128792 14.870728 -12.146819 11.114729 -2223.3971 0 701100 -2223.3971 -2223.3971 7.5322321 12.09941 1.2300998 9.2671865 -2223.3971 0 701200 -2223.3971 -2223.3971 -0.14504048 -0.2317687 -0.97267698 0.76932424 -2223.3971 0 701300 -2223.3971 -2223.3971 -0.042305976 -0.13564394 0.030742398 -0.022016384 -2223.3971 0 701400 -2223.3971 -2223.3971 0.0081632255 0.020738187 -0.014606264 0.018357753 -2223.3971 0 701500 -2223.3971 -2223.3971 -0.016596105 -0.018575007 -0.024408377 -0.0068049306 -2223.3971 0 701589 -2223.3971 -2223.3971 -7.9815301e-05 1.5146646e-05 -0.0001318297 -0.00012276285 -2223.3971 0 Loop time of 3.48783 on 1 procs for 938 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 = -2223.27119843 -2223.39708736 -2223.39708736 Force two-norm initial, final = 19.3372 6.03408e-07 Force max component initial, final = 18.9608 4.3555e-07 Final line search alpha, max atom move = 1 4.3555e-07 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2838 | 2.2838 | 2.2838 | 0.0 | 65.48 Neigh | 0.76262 | 0.76262 | 0.76262 | 0.0 | 21.87 Comm | 0.13658 | 0.13658 | 0.13658 | 0.0 | 3.92 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.0017164 | 0.0017164 | 0.0017164 | 0.0 | 0.05 Other | | 0.3028 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 380 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701589 -2224.6868 -2224.6868 -2039.3887 204.382 -124.71947 -6197.8287 -2224.6868 0 701600 -2224.8069 -2224.8069 -1142.8206 -552.86025 -706.47876 -2169.1227 -2224.8069 0 701700 -2224.8358 -2224.8358 31.080915 -13.814237 68.10168 38.955301 -2224.8358 0 701800 -2224.837 -2224.837 -2.4447172 1.2758784 -1.4815649 -7.1284651 -2224.837 0 701900 -2224.8371 -2224.8371 8.6686404 -13.355063 30.232573 9.1284111 -2224.8371 0 702000 -2224.8371 -2224.8371 0.6642299 -0.086582596 1.1094565 0.96981583 -2224.8371 0 702100 -2224.8371 -2224.8371 0.31165188 1.3088996 -1.3005454 0.92660142 -2224.8371 0 702200 -2224.8371 -2224.8371 0.45838024 1.736279 0.40755561 -0.76869392 -2224.8371 0 702300 -2224.8371 -2224.8371 0.14817623 0.33730149 0.30385601 -0.19662881 -2224.8371 0 702400 -2224.8371 -2224.8371 -0.026607014 -0.015408892 -0.036791079 -0.027621072 -2224.8371 0 702500 -2224.8371 -2224.8371 -0.00023183067 -0.0046942438 0.007453899 -0.0034551472 -2224.8371 0 702600 -2224.8371 -2224.8371 -0.00035154123 -0.0017164355 0.00096470541 -0.0003028936 -2224.8371 0 702689 -2224.8371 -2224.8371 -4.2616687e-05 -0.00011433805 3.51428e-05 -4.8654809e-05 -2224.8371 0 Loop time of 4.13912 on 1 procs for 1100 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 = -2224.68681438 -2224.83710827 -2224.83710827 Force two-norm initial, final = 20.8786 7.3785e-07 Force max component initial, final = 20.4757 3.77501e-07 Final line search alpha, max atom move = 1 3.77501e-07 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7203 | 2.7203 | 2.7203 | 0.0 | 65.72 Neigh | 0.81055 | 0.81055 | 0.81055 | 0.0 | 19.58 Comm | 0.21609 | 0.21609 | 0.21609 | 0.0 | 5.22 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.01 Modify | 0.0019722 | 0.0019722 | 0.0019722 | 0.0 | 0.05 Other | | 0.3898 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 438 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702689 -2226.2111 -2226.2111 -2140.682 77.122819 -68.614108 -6430.5547 -2226.2111 0 702700 -2226.3432 -2226.3432 -972.44982 -272.47803 -554.41579 -2090.4556 -2226.3432 0 702800 -2226.3713 -2226.3713 -51.500433 -291.76573 119.42147 17.842964 -2226.3713 0 702900 -2226.3763 -2226.3763 -7.5581905 -73.117051 13.119926 37.322554 -2226.3763 0 703000 -2226.3763 -2226.3763 1.3878521 1.564236 1.7134951 0.88582506 -2226.3763 0 703100 -2226.3764 -2226.3764 -2.9846526 -4.2088707 -0.33244063 -4.4126465 -2226.3764 0 703200 -2226.3764 -2226.3764 -1.6186439 10.059829 -6.3146788 -8.6010818 -2226.3764 0 703300 -2226.3764 -2226.3764 -0.15521756 -0.13139917 0.058511008 -0.39276452 -2226.3764 0 703400 -2226.3764 -2226.3764 -0.020048727 -0.063215107 -0.018919343 0.021988268 -2226.3764 0 703500 -2226.3764 -2226.3764 -0.0015923643 0.10715685 -0.002326474 -0.10960747 -2226.3764 0 703600 -2226.3764 -2226.3764 0.026276374 0.029209326 -0.014973654 0.06459345 -2226.3764 0 703700 -2226.3764 -2226.3764 -0.0073496148 -0.013567906 0.012351949 -0.020832887 -2226.3764 0 703757 -2226.3764 -2226.3764 0.016808514 0.0066625638 0.061684804 -0.017921825 -2226.3764 0 Loop time of 4.15454 on 1 procs for 1068 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 = -2226.21114143 -2226.3763696 -2226.3763696 Force two-norm initial, final = 21.65 0.000213838 Force max component initial, final = 21.2334 0.000203582 Final line search alpha, max atom move = 1 0.000203582 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5687 | 2.5687 | 2.5687 | 0.0 | 61.83 Neigh | 1.0129 | 1.0129 | 1.0129 | 0.0 | 24.38 Comm | 0.23533 | 0.23533 | 0.23533 | 0.0 | 5.66 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.01 Modify | 0.0019529 | 0.0019529 | 0.0019529 | 0.0 | 0.05 Other | | 0.3351 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 499 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703757 -2227.7548 -2227.7548 -2143.5947 -107.76226 -24.497691 -6298.5242 -2227.7548 0 703800 -2227.9051 -2227.9051 -213.7145 -177.56249 -284.64246 -178.93853 -2227.9051 0 703900 -2227.9147 -2227.9147 -47.702183 12.329171 -93.45514 -61.980579 -2227.9147 0 704000 -2227.9151 -2227.9151 -4.5274574 6.6346772 -15.650337 -4.5667121 -2227.9151 0 704100 -2227.9151 -2227.9151 -0.35723235 -0.42628002 0.062853007 -0.70827003 -2227.9151 0 704200 -2227.9151 -2227.9151 -0.79784534 -0.74110521 -1.1747984 -0.47763239 -2227.9151 0 704300 -2227.9151 -2227.9151 -0.096506346 1.3721148 -1.0988143 -0.56281952 -2227.9151 0 704400 -2227.9151 -2227.9151 -0.84223673 -1.0672646 -0.42919503 -1.0302505 -2227.9151 0 704500 -2227.9151 -2227.9151 -0.0059808978 0.0043772996 -0.0010003782 -0.021319615 -2227.9151 0 704560 -2227.9151 -2227.9151 -0.0010740712 -0.0015132409 0.003497142 -0.0052061147 -2227.9151 0 Loop time of 3.30323 on 1 procs for 803 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 = -2227.75482158 -2227.91509286 -2227.91509286 Force two-norm initial, final = 21.2043 2.51666e-05 Force max component initial, final = 20.7862 1.71824e-05 Final line search alpha, max atom move = 1 1.71824e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9774 | 1.9774 | 1.9774 | 0.0 | 59.86 Neigh | 0.92327 | 0.92327 | 0.92327 | 0.0 | 27.95 Comm | 0.1503 | 0.1503 | 0.1503 | 0.0 | 4.55 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.013735 | 0.013735 | 0.013735 | 0.0 | 0.42 Other | | 0.2383 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 446 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704560 -2229.1675 -2229.1675 -1934.9008 -359.89736 155.44475 -5600.2499 -2229.1675 0 704600 -2229.2851 -2229.2851 -387.45271 14.692372 -319.67497 -857.37553 -2229.2851 0 704700 -2229.2933 -2229.2933 22.839023 -21.415968 -124.15888 214.09192 -2229.2933 0 704800 -2229.2936 -2229.2936 -20.575506 20.475453 -66.089852 -16.11212 -2229.2936 0 704900 -2229.2936 -2229.2936 -8.4097018 3.877514 -0.26468096 -28.841938 -2229.2936 0 705000 -2229.2936 -2229.2936 -1.2734388 -4.9122716 1.0145822 0.077373039 -2229.2936 0 705100 -2229.2936 -2229.2936 -0.86605797 -1.2806719 -0.81896665 -0.49853538 -2229.2936 0 705200 -2229.2936 -2229.2936 0.005439217 -0.074266804 0.12312216 -0.032537702 -2229.2936 0 705300 -2229.2936 -2229.2936 0.012123415 0.089687946 -0.13613848 0.08282078 -2229.2936 0 705400 -2229.2936 -2229.2936 0.018902933 -0.0047132089 0.013611831 0.047810178 -2229.2936 0 705500 -2229.2936 -2229.2936 -0.017088297 0.12677205 -0.070088803 -0.10794814 -2229.2936 0 705533 -2229.2936 -2229.2936 0.082870288 0.017018599 0.11310567 0.11848659 -2229.2936 0 Loop time of 3.9654 on 1 procs for 973 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 = -2229.16747932 -2229.29363232 -2229.29363232 Force two-norm initial, final = 18.8922 0.000639556 Force max component initial, final = 18.4723 0.00039086 Final line search alpha, max atom move = 1 0.00039086 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1412 | 2.1412 | 2.1412 | 0.0 | 54.00 Neigh | 1.2181 | 1.2181 | 1.2181 | 0.0 | 30.72 Comm | 0.22772 | 0.22772 | 0.22772 | 0.0 | 5.74 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.01 Modify | 0.0019684 | 0.0019684 | 0.0019684 | 0.0 | 0.05 Other | | 0.376 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 520 Dangerous builds = 338 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705533 -2230.2423 -2230.2423 -1440.5305 -611.76389 382.10355 -4091.9312 -2230.2423 0 705600 -2230.3073 -2230.3073 -295.81235 33.843955 -716.8865 -204.39449 -2230.3073 0 705700 -2230.3099 -2230.3099 4.7973997 3.0708831 21.100317 -9.7790014 -2230.3099 0 705800 -2230.3099 -2230.3099 -5.0581323 -12.786866 -0.35039259 -2.0371385 -2230.3099 0 705900 -2230.3099 -2230.3099 -0.45532194 11.30513 5.473762 -18.144858 -2230.3099 0 706000 -2230.3099 -2230.3099 0.4477419 1.4187426 0.39576861 -0.47128553 -2230.3099 0 706100 -2230.31 -2230.31 0.0093665343 -0.00092416976 0.14370508 -0.11468131 -2230.31 0 706200 -2230.31 -2230.31 -0.0088193199 -0.0032244142 -0.00046104998 -0.022772496 -2230.31 0 706300 -2230.31 -2230.31 -0.00015973955 0.0015996655 0.00098717376 -0.0030660579 -2230.31 0 706400 -2230.31 -2230.31 -0.00015062558 -0.0049287936 0.0024051424 0.0020717744 -2230.31 0 706412 -2230.31 -2230.31 0.0036520398 0.0020583334 0.0055933198 0.0033044661 -2230.31 0 Loop time of 3.41729 on 1 procs for 879 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 = -2230.2423362 -2230.30995026 -2230.30995026 Force two-norm initial, final = 13.9818 2.26205e-05 Force max component initial, final = 13.4912 1.84347e-05 Final line search alpha, max atom move = 1 1.84347e-05 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0365 | 2.0365 | 2.0365 | 0.0 | 59.59 Neigh | 0.74049 | 0.74049 | 0.74049 | 0.0 | 21.67 Comm | 0.29043 | 0.29043 | 0.29043 | 0.0 | 8.50 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Modify | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.05 Other | | 0.3479 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 410 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706412 -2230.7748 -2230.7748 -684.92105 -823.14177 688.19113 -1919.8125 -2230.7748 0 706500 -2230.7893 -2230.7893 27.141617 90.942979 -50.96928 41.451151 -2230.7893 0 706600 -2230.7897 -2230.7897 3.3339449 2.0754639 4.72783 3.1985406 -2230.7897 0 706700 -2230.7897 -2230.7897 -2.0560866 -16.035792 4.7961216 5.0714103 -2230.7897 0 706800 -2230.7897 -2230.7897 -0.50214672 -0.30069775 -0.66750038 -0.53824203 -2230.7897 0 706900 -2230.7897 -2230.7897 0.076615347 0.11099971 0.027297246 0.091549088 -2230.7897 0 706949 -2230.7897 -2230.7897 -0.023885139 0.037152641 -0.10071238 -0.0080956746 -2230.7897 0 Loop time of 2.36406 on 1 procs for 537 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.77478762 -2230.78968444 -2230.78968444 Force two-norm initial, final = 7.37227 0.000358275 Force max component initial, final = 6.32768 0.000331866 Final line search alpha, max atom move = 1 0.000331866 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3291 | 1.3291 | 1.3291 | 0.0 | 56.22 Neigh | 0.7175 | 0.7175 | 0.7175 | 0.0 | 30.35 Comm | 0.10392 | 0.10392 | 0.10392 | 0.0 | 4.40 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.04 Other | | 0.2124 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 313 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706949 -2230.6828 -2230.6828 128.54678 -1030.6733 924.93391 491.37976 -2230.6828 0 707000 -2230.6842 -2230.6842 8.1657366 43.195113 -5.5123982 -13.185505 -2230.6842 0 707100 -2230.6842 -2230.6842 -0.96534525 -1.6192705 -0.32662862 -0.95013658 -2230.6842 0 707200 -2230.6842 -2230.6842 0.74912771 1.0041857 0.60636877 0.63682869 -2230.6842 0 707300 -2230.6842 -2230.6842 0.11380807 0.19516574 0.066661345 0.079597122 -2230.6842 0 707400 -2230.6842 -2230.6842 -0.13306784 -0.12522094 -0.15846115 -0.11552144 -2230.6842 0 707430 -2230.6842 -2230.6842 0.057591215 0.059972182 0.12532085 -0.012519381 -2230.6842 0 Loop time of 1.75285 on 1 procs for 481 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 = -2230.68284038 -2230.68422799 -2230.68422799 Force two-norm initial, final = 4.85462 0.000497494 Force max component initial, final = 3.3966 0.000412953 Final line search alpha, max atom move = 1 0.000412953 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1173 | 1.1173 | 1.1173 | 0.0 | 63.74 Neigh | 0.32204 | 0.32204 | 0.32204 | 0.0 | 18.37 Comm | 0.099422 | 0.099422 | 0.099422 | 0.0 | 5.67 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.05 Other | | 0.2131 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 164 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707430 -2230.0696 -2230.0696 875.73299 -1108.3277 1112.2928 2623.2338 -2230.0696 0 707500 -2230.0941 -2230.0941 -6.485298 -93.938941 54.169811 20.313237 -2230.0941 0 707600 -2230.0951 -2230.0951 -10.134969 0.83133087 0.79769393 -32.033932 -2230.0951 0 707700 -2230.0951 -2230.0951 0.21413746 -0.047760386 0.15455902 0.53561375 -2230.0951 0 707800 -2230.0951 -2230.0951 -0.11829227 -0.10942722 -0.12657559 -0.11887399 -2230.0951 0 707900 -2230.0951 -2230.0951 0.03765575 -0.010657048 -0.065937189 0.18956149 -2230.0951 0 708000 -2230.0951 -2230.0951 0.12788154 0.280294 0.1980823 -0.094731685 -2230.0951 0 708005 -2230.0951 -2230.0951 -0.034702576 -0.055258711 0.017989638 -0.066838654 -2230.0951 0 Loop time of 2.48356 on 1 procs for 575 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.06960338 -2230.09508673 -2230.09508673 Force two-norm initial, final = 10.2405 0.000371309 Force max component initial, final = 8.64513 0.000220261 Final line search alpha, max atom move = 1 0.000220261 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3991 | 1.3991 | 1.3991 | 0.0 | 56.33 Neigh | 0.62743 | 0.62743 | 0.62743 | 0.0 | 25.26 Comm | 0.17692 | 0.17692 | 0.17692 | 0.0 | 7.12 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.04 Other | | 0.2789 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 284 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708005 -2229.1535 -2229.1535 1434.6726 -1015.2878 1174.7325 4144.5732 -2229.1535 0 708100 -2229.2105 -2229.2105 50.535425 11.509161 114.90165 25.19546 -2229.2105 0 708200 -2229.2113 -2229.2113 -1.0056437 -9.4628417 9.9558726 -3.5099619 -2229.2113 0 708300 -2229.2114 -2229.2114 -1.7736395 0.36331909 -3.081258 -2.6029798 -2229.2114 0 708400 -2229.2114 -2229.2114 -0.0017966768 3.294446 -0.74681903 -2.553017 -2229.2114 0 708500 -2229.2114 -2229.2114 2.4013348 2.2040064 0.60778025 4.3922178 -2229.2114 0 708578 -2229.2114 -2229.2114 0.10272121 0.15268419 0.088950219 0.066529214 -2229.2114 0 Loop time of 2.50148 on 1 procs for 573 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 = -2229.15352241 -2229.21136072 -2229.21136072 Force two-norm initial, final = 14.8551 0.000876222 Force max component initial, final = 13.6612 0.000503502 Final line search alpha, max atom move = 1 0.000503502 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5242 | 1.5242 | 1.5242 | 0.0 | 60.93 Neigh | 0.66721 | 0.66721 | 0.66721 | 0.0 | 26.67 Comm | 0.10813 | 0.10813 | 0.10813 | 0.0 | 4.32 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.05 Other | | 0.2004 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 346 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708578 -2228.1421 -2228.1421 1599.8085 -979.84256 1111.3543 4667.9137 -2228.1421 0 708600 -2228.2036 -2228.2036 729.62545 1050.9794 318.55642 819.34052 -2228.2036 0 708700 -2228.2151 -2228.2151 -44.910344 -46.670683 -77.717311 -10.343038 -2228.2151 0 708800 -2228.2152 -2228.2152 5.3290712 9.7361574 -3.8210038 10.07206 -2228.2152 0 708900 -2228.2152 -2228.2152 0.78458974 0.24222107 1.859138 0.25241016 -2228.2152 0 709000 -2228.2152 -2228.2152 -3.0762268 -6.0838737 -1.0064902 -2.1383165 -2228.2152 0 709100 -2228.2152 -2228.2152 -0.0097587911 -0.031384575 -0.021992538 0.02410074 -2228.2152 0 709200 -2228.2152 -2228.2152 0.0042059993 -0.0036388118 0.014991613 0.0012651965 -2228.2152 0 709213 -2228.2152 -2228.2152 0.00080025388 0.00068855498 0.00071559314 0.00099661352 -2228.2152 0 Loop time of 2.80909 on 1 procs for 635 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.14214389 -2228.21521146 -2228.21521146 Force two-norm initial, final = 16.4582 5.19951e-06 Force max component initial, final = 15.3904 3.2857e-06 Final line search alpha, max atom move = 1 3.2857e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6502 | 1.6502 | 1.6502 | 0.0 | 58.74 Neigh | 0.80812 | 0.80812 | 0.80812 | 0.0 | 28.77 Comm | 0.10479 | 0.10479 | 0.10479 | 0.0 | 3.73 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.04 Other | | 0.2445 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48330 ave 48330 max 48330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48330 Ave neighs/atom = 416.638 Neighbor list builds = 372 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709213 -2227.1695 -2227.1695 1604.972 -822.82994 985.56851 4652.1774 -2227.1695 0 709300 -2227.2391 -2227.2391 -194.38783 -195.50754 -344.24696 -43.409002 -2227.2391 0 709400 -2227.2408 -2227.2408 -4.2278367 -7.0886635 2.1186928 -7.7135393 -2227.2408 0 709500 -2227.2408 -2227.2408 -0.72238931 -1.4666119 -0.01180532 -0.68875075 -2227.2408 0 709600 -2227.2408 -2227.2408 -2.1624022 -3.1975855 -2.7262534 -0.56336775 -2227.2408 0 709700 -2227.2408 -2227.2408 0.054544941 0.15280922 -0.085520313 0.09634592 -2227.2408 0 709800 -2227.2408 -2227.2408 0.30036376 0.051109589 0.033092489 0.8168892 -2227.2408 0 709900 -2227.2408 -2227.2408 -0.076563882 0.0083897488 -0.10519922 -0.13288217 -2227.2408 0 710000 -2227.2408 -2227.2408 -0.0052926279 0.0024539074 -0.0091746955 -0.0091570955 -2227.2408 0 710033 -2227.2408 -2227.2408 0.046190337 0.10377102 -0.0058030357 0.04060303 -2227.2408 0 Loop time of 3.41479 on 1 procs for 820 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 = -2227.16948224 -2227.24084418 -2227.24084418 Force two-norm initial, final = 16.2222 0.000373233 Force max component initial, final = 15.3434 0.000342398 Final line search alpha, max atom move = 1 0.000342398 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2001 | 2.2001 | 2.2001 | 0.0 | 64.43 Neigh | 0.76219 | 0.76219 | 0.76219 | 0.0 | 22.32 Comm | 0.13888 | 0.13888 | 0.13888 | 0.0 | 4.07 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.01 Modify | 0.0015175 | 0.0015175 | 0.0015175 | 0.0 | 0.04 Other | | 0.3117 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 344 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710033 -2226.3129 -2226.3129 1409.1281 -710.37916 824.39858 4113.3648 -2226.3129 0 710100 -2226.3684 -2226.3684 56.565795 243.73459 -144.67875 70.641545 -2226.3684 0 710200 -2226.3697 -2226.3697 3.9506124 -1.1269918 -6.7116923 19.690521 -2226.3697 0 710300 -2226.3697 -2226.3697 -7.2269134 -15.276519 -2.6940401 -3.7101816 -2226.3697 0 710400 -2226.3697 -2226.3697 -2.0966345 0.70306124 -0.88863931 -6.1043255 -2226.3697 0 710500 -2226.3697 -2226.3697 -0.25239224 -0.12250397 -0.34951722 -0.28515552 -2226.3697 0 710571 -2226.3697 -2226.3697 -0.018182743 -0.027300888 0.0076202298 -0.03486757 -2226.3697 0 Loop time of 2.32787 on 1 procs for 538 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 = -2226.31287439 -2226.36972523 -2226.36972523 Force two-norm initial, final = 14.3123 0.000196361 Force max component initial, final = 13.5707 0.000115031 Final line search alpha, max atom move = 1 0.000115031 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3364 | 1.3364 | 1.3364 | 0.0 | 57.41 Neigh | 0.63163 | 0.63163 | 0.63163 | 0.0 | 27.13 Comm | 0.14956 | 0.14956 | 0.14956 | 0.0 | 6.42 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.04 Other | | 0.2091 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 287 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710571 -2225.6083 -2225.6083 1154.3705 -565.83419 634.4129 3394.5329 -2225.6083 0 710600 -2225.6441 -2225.6441 -137.01456 -143.56302 -94.073463 -173.4072 -2225.6441 0 710700 -2225.6471 -2225.6471 -8.0021112 -10.231796 -7.5985938 -6.1759441 -2225.6471 0 710800 -2225.6474 -2225.6474 1.8035752 3.6090551 0.17974338 1.6219272 -2225.6474 0 710900 -2225.6474 -2225.6474 1.1521706 1.1626243 1.1224516 1.171436 -2225.6474 0 711000 -2225.6474 -2225.6474 -0.96134536 -2.3716504 -0.88494 0.37255428 -2225.6474 0 711100 -2225.6474 -2225.6474 0.17137054 -0.049967246 0.089118883 0.47495999 -2225.6474 0 711200 -2225.6474 -2225.6474 -0.14943779 -0.1425608 -0.2589121 -0.046840459 -2225.6474 0 711300 -2225.6474 -2225.6474 -0.15514753 -0.42839125 -0.1488613 0.11180995 -2225.6474 0 711318 -2225.6474 -2225.6474 -0.0020908129 0.0034516477 0.00092553816 -0.010649625 -2225.6474 0 Loop time of 3.03644 on 1 procs for 747 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 = -2225.60828424 -2225.64736385 -2225.64736385 Force two-norm initial, final = 11.7754 7.97807e-05 Force max component initial, final = 11.2025 3.51447e-05 Final line search alpha, max atom move = 1 3.51447e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0062 | 2.0062 | 2.0062 | 0.0 | 66.07 Neigh | 0.65843 | 0.65843 | 0.65843 | 0.0 | 21.68 Comm | 0.13338 | 0.13338 | 0.13338 | 0.0 | 4.39 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.04 Other | | 0.2369 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 318 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711318 -2225.0744 -2225.0744 897.6316 -418.63421 484.44578 2627.0832 -2225.0744 0 711400 -2225.0972 -2225.0972 -9.5088573 -33.061646 9.8137636 -5.2786893 -2225.0972 0 711500 -2225.0975 -2225.0975 -32.675408 -37.322527 -53.809928 -6.893769 -2225.0975 0 711600 -2225.0975 -2225.0975 -0.22710715 1.1615635 -0.48519086 -1.3576941 -2225.0975 0 711700 -2225.0975 -2225.0975 0.050364926 -0.65706437 -0.86977992 1.6779391 -2225.0975 0 711800 -2225.0975 -2225.0975 -0.03897587 -0.016950177 0.44748923 -0.54746666 -2225.0975 0 711900 -2225.0975 -2225.0975 -0.64795698 -0.69245514 0.074519061 -1.3259349 -2225.0975 0 712000 -2225.0975 -2225.0975 0.7936063 0.1377889 0.55867242 1.6843576 -2225.0975 0 712100 -2225.0975 -2225.0975 0.086914197 -0.19823243 -0.52569549 0.98467051 -2225.0975 0 712200 -2225.0975 -2225.0975 -0.20310514 -0.19877051 -0.31896041 -0.091584497 -2225.0975 0 712300 -2225.0975 -2225.0975 -0.067489272 -0.053035508 -0.032530469 -0.11690184 -2225.0975 0 712316 -2225.0975 -2225.0975 0.0098295359 0.0068950653 0.039834096 -0.017240553 -2225.0975 0 Loop time of 4.15811 on 1 procs for 998 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.07444275 -2225.09749452 -2225.09749452 Force two-norm initial, final = 9.09489 0.000197686 Force max component initial, final = 8.67196 0.000131515 Final line search alpha, max atom move = 1 0.000131515 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8356 | 2.8356 | 2.8356 | 0.0 | 68.20 Neigh | 0.70813 | 0.70813 | 0.70813 | 0.0 | 17.03 Comm | 0.16632 | 0.16632 | 0.16632 | 0.0 | 4.00 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.01 Modify | 0.012533 | 0.012533 | 0.012533 | 0.0 | 0.30 Other | | 0.4351 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 295 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712316 -2224.7197 -2224.7197 591.47989 -304.49165 321.50288 1757.4284 -2224.7197 0 712400 -2224.7297 -2224.7297 -100.38897 19.249714 -428.38472 107.96809 -2224.7297 0 712500 -2224.73 -2224.73 1.4121001 2.9952142 -0.16617959 1.4072658 -2224.73 0 712600 -2224.7301 -2224.7301 -0.11586539 -0.46657608 0.32995243 -0.21097252 -2224.7301 0 712700 -2224.7301 -2224.7301 1.1829211 0.99514452 1.4709795 1.0826393 -2224.7301 0 712800 -2224.7301 -2224.7301 -0.081233686 -0.024883494 -0.10691789 -0.11189967 -2224.7301 0 712900 -2224.7301 -2224.7301 0.0036045285 -0.16389778 0.15693371 0.017777654 -2224.7301 0 713000 -2224.7301 -2224.7301 -0.013919694 0.1227858 -0.12242214 -0.042122744 -2224.7301 0 713100 -2224.7301 -2224.7301 -0.18649764 -0.21117298 -0.21484969 -0.13347025 -2224.7301 0 713200 -2224.7301 -2224.7301 -0.091329754 -0.10402567 0.00047745351 -0.17044104 -2224.7301 0 713300 -2224.7301 -2224.7301 -0.036046794 -0.050212124 -0.027441076 -0.030487181 -2224.7301 0 713400 -2224.7301 -2224.7301 -0.035108418 -0.034506398 -0.04065245 -0.030166407 -2224.7301 0 713500 -2224.7301 -2224.7301 -1.8317921e-05 -2.1985393e-05 -1.9253503e-05 -1.3714866e-05 -2224.7301 0 713507 -2224.7301 -2224.7301 6.4649799e-06 -1.5052501e-06 1.4668386e-05 6.2318039e-06 -2224.7301 0 Loop time of 3.93769 on 1 procs for 1191 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 = -2224.71968639 -2224.73005194 -2224.73005194 Force two-norm initial, final = 6.09443 5.71556e-08 Force max component initial, final = 5.80238 4.84353e-08 Final line search alpha, max atom move = 1 4.84353e-08 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7677 | 2.7677 | 2.7677 | 0.0 | 70.29 Neigh | 0.54629 | 0.54629 | 0.54629 | 0.0 | 13.87 Comm | 0.21247 | 0.21247 | 0.21247 | 0.0 | 5.40 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.01 Modify | 0.0018342 | 0.0018342 | 0.0018342 | 0.0 | 0.05 Other | | 0.409 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 285 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713507 -2224.5469 -2224.5469 298.06267 -128.23737 152.50788 869.9175 -2224.5469 0 713600 -2224.5495 -2224.5495 2.7540889 7.6662858 15.672036 -15.076055 -2224.5495 0 713700 -2224.5495 -2224.5495 -4.0645206 -3.0425782 -3.05507 -6.0959135 -2224.5495 0 713800 -2224.5495 -2224.5495 0.48322676 1.0167044 0.75523665 -0.32226073 -2224.5495 0 713900 -2224.5495 -2224.5495 0.026257568 0.033272316 0.058219522 -0.012719134 -2224.5495 0 713904 -2224.5495 -2224.5495 0.041592438 -0.10429339 0.028999624 0.20007108 -2224.5495 0 Loop time of 1.33575 on 1 procs for 397 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 = -2224.54692825 -2224.54948946 -2224.54948946 Force two-norm initial, final = 3.00117 0.000843746 Force max component initial, final = 2.87253 0.000660646 Final line search alpha, max atom move = 1 0.000660646 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76932 | 0.76932 | 0.76932 | 0.0 | 57.59 Neigh | 0.44949 | 0.44949 | 0.44949 | 0.0 | 33.65 Comm | 0.054306 | 0.054306 | 0.054306 | 0.0 | 4.07 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.05 Other | | 0.06189 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 228 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713904 -2224.5556 -2224.5556 -7.3150111 3.1328554 -3.3694898 -21.708399 -2224.5556 0 714000 -2224.5556 -2224.5556 0.060539684 0.0049067544 0.30692154 -0.13020924 -2224.5556 0 714100 -2224.5556 -2224.5556 -0.0053408642 -0.022274389 0.01373477 -0.007482974 -2224.5556 0 714131 -2224.5556 -2224.5556 0.035849119 0.041676268 0.084916358 -0.019045269 -2224.5556 0 Loop time of 0.330171 on 1 procs for 227 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 = -2224.55557305 -2224.55557441 -2224.55557441 Force two-norm initial, final = 0.0743271 0.000325772 Force max component initial, final = 0.0716874 0.000280418 Final line search alpha, max atom move = 1 0.000280418 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26183 | 0.26183 | 0.26183 | 0.0 | 79.30 Neigh | 0.021178 | 0.021178 | 0.021178 | 0.0 | 6.41 Comm | 0.013327 | 0.013327 | 0.013327 | 0.0 | 4.04 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.08 Other | | 0.03349 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714131 -2224.7463 -2224.7463 -310.99833 135.06736 -159.86903 -908.19334 -2224.7463 0 714200 -2224.749 -2224.749 4.1367711 -56.146956 10.417761 58.139509 -2224.749 0 714300 -2224.749 -2224.749 5.9971543 12.501534 -8.0022263 13.492155 -2224.749 0 714400 -2224.749 -2224.749 -1.245117 -1.720175 -0.16604641 -1.8491297 -2224.749 0 714500 -2224.749 -2224.749 -0.50310782 -0.43382262 -0.41806784 -0.65743299 -2224.749 0 714600 -2224.749 -2224.749 0.092421851 -0.045704387 -0.074050816 0.39702076 -2224.749 0 714700 -2224.749 -2224.749 0.01656223 0.054504594 -0.017423431 0.012605527 -2224.749 0 714800 -2224.749 -2224.749 0.0083507469 0.024983796 -0.015764655 0.015833099 -2224.749 0 714900 -2224.749 -2224.749 -0.0050633496 -0.0043921101 -0.0068648322 -0.0039331064 -2224.749 0 714970 -2224.749 -2224.749 -1.2440987e-06 3.771972e-05 -1.0198423e-06 -4.0432174e-05 -2224.749 0 Loop time of 2.44366 on 1 procs for 839 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 = -2224.74626334 -2224.74904975 -2224.74904975 Force two-norm initial, final = 3.13148 3.74154e-07 Force max component initial, final = 2.99911 1.33519e-07 Final line search alpha, max atom move = 1 1.33519e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7431 | 1.7431 | 1.7431 | 0.0 | 71.33 Neigh | 0.36711 | 0.36711 | 0.36711 | 0.0 | 15.02 Comm | 0.09279 | 0.09279 | 0.09279 | 0.0 | 3.80 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.01 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.06 Other | | 0.239 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 242 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714970 -2225.1181 -2225.1181 -548.84613 316.66746 -280.88325 -1682.3226 -2225.1181 0 715000 -2225.1278 -2225.1278 0.16264168 -60.367058 23.377585 37.477399 -2225.1278 0 715100 -2225.1285 -2225.1285 -5.1512158 -7.8136327 -3.9917243 -3.6482903 -2225.1285 0 715200 -2225.1285 -2225.1285 0.32685086 -0.26373995 0.93291339 0.31137914 -2225.1285 0 715300 -2225.1285 -2225.1285 1.5013724 1.5714553 1.2966621 1.6359997 -2225.1285 0 715400 -2225.1285 -2225.1285 0.31875754 -0.43251057 0.32984739 1.0589358 -2225.1285 0 715500 -2225.1285 -2225.1285 -0.96238925 -0.77834205 -1.1925283 -0.9162974 -2225.1285 0 715600 -2225.1285 -2225.1285 -0.017742069 -0.0012830215 -0.089429281 0.037486096 -2225.1285 0 715700 -2225.1285 -2225.1285 0.049822633 0.045764352 0.059917622 0.043785925 -2225.1285 0 715800 -2225.1285 -2225.1285 0.014524237 0.023414076 0.013687188 0.0064714472 -2225.1285 0 715839 -2225.1285 -2225.1285 -0.0059808164 -0.0055078453 -0.0082482183 -0.0041863855 -2225.1285 0 Loop time of 2.60313 on 1 procs for 869 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 = -2225.11812017 -2225.12850158 -2225.12850158 Force two-norm initial, final = 5.83599 3.80242e-05 Force max component initial, final = 5.55511 2.72328e-05 Final line search alpha, max atom move = 1 2.72328e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9584 | 1.9584 | 1.9584 | 0.0 | 75.23 Neigh | 0.3074 | 0.3074 | 0.3074 | 0.0 | 11.81 Comm | 0.11979 | 0.11979 | 0.11979 | 0.0 | 4.60 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.05 Other | | 0.2159 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 Neighbor list builds = 264 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715839 -2225.6683 -2225.6683 -808.6912 393.62537 -408.15378 -2411.5452 -2225.6683 0 715900 -2225.6898 -2225.6898 116.71336 25.055102 257.3593 67.725669 -2225.6898 0 716000 -2225.6905 -2225.6905 2.3069555 -2.9836391 7.8258559 2.0786498 -2225.6905 0 716100 -2225.6905 -2225.6905 -6.3054805 -5.452119 -3.6928411 -9.7714814 -2225.6905 0 716200 -2225.6905 -2225.6905 0.16823015 1.3022962 0.19047365 -0.98807941 -2225.6905 0 716300 -2225.6905 -2225.6905 0.68314363 1.2342068 0.38082345 0.43440064 -2225.6905 0 716373 -2225.6905 -2225.6905 0.010093724 0.16195585 -0.12867499 -0.0029996882 -2225.6905 0 Loop time of 2.1703 on 1 procs for 534 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 = -2225.66829674 -2225.69046971 -2225.69046971 Force two-norm initial, final = 8.33969 0.000743913 Force max component initial, final = 7.96197 0.000534592 Final line search alpha, max atom move = 1 0.000534592 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.32 | 1.32 | 1.32 | 0.0 | 60.82 Neigh | 0.57547 | 0.57547 | 0.57547 | 0.0 | 26.52 Comm | 0.13826 | 0.13826 | 0.13826 | 0.0 | 6.37 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.04 Other | | 0.1355 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 296 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716373 -2226.3857 -2226.3857 -1073.8569 521.40636 -589.16524 -3153.8118 -2226.3857 0 716400 -2226.4193 -2226.4193 -604.14391 -631.29886 -753.91686 -427.216 -2226.4193 0 716500 -2226.4232 -2226.4232 23.126204 17.516507 36.317846 15.54426 -2226.4232 0 716600 -2226.4232 -2226.4232 -0.6088566 -1.4578398 0.35934064 -0.72807061 -2226.4232 0 716700 -2226.4232 -2226.4232 -0.1194047 -0.48614081 -0.014442684 0.14236941 -2226.4232 0 716800 -2226.4232 -2226.4232 -1.1487946 -1.1610756 -0.15003682 -2.1352714 -2226.4232 0 716900 -2226.4232 -2226.4232 0.14131779 -0.0728575 0.12767223 0.36913864 -2226.4232 0 717000 -2226.4232 -2226.4232 -0.080392362 -0.025633044 -0.10379435 -0.1117497 -2226.4232 0 717100 -2226.4232 -2226.4232 0.020083335 -0.058321153 0.093003768 0.025567391 -2226.4232 0 717200 -2226.4232 -2226.4232 0.02791903 -0.0035801743 0.075958503 0.011378762 -2226.4232 0 717262 -2226.4232 -2226.4232 -7.1474724e-05 -0.00010875152 3.9865906e-05 -0.00014553855 -2226.4232 0 Loop time of 3.11826 on 1 procs for 889 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 = -2226.38566372 -2226.42318283 -2226.42318283 Force two-norm initial, final = 10.9324 9.35367e-07 Force max component initial, final = 10.4106 4.8043e-07 Final line search alpha, max atom move = 1 4.8043e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.155 | 2.155 | 2.155 | 0.0 | 69.11 Neigh | 0.55156 | 0.55156 | 0.55156 | 0.0 | 17.69 Comm | 0.15178 | 0.15178 | 0.15178 | 0.0 | 4.87 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0014105 | 0.0014105 | 0.0014105 | 0.0 | 0.05 Other | | 0.2582 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 292 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717262 -2227.2495 -2227.2495 -1284.8624 622.11848 -734.5321 -3742.1736 -2227.2495 0 717300 -2227.2982 -2227.2982 -64.513315 -34.323647 -78.471624 -80.744672 -2227.2982 0 717400 -2227.3025 -2227.3025 -82.654146 -28.31413 -106.25837 -113.38994 -2227.3025 0 717500 -2227.3028 -2227.3028 -8.7537973 -14.116741 4.1569982 -16.301649 -2227.3028 0 717600 -2227.3028 -2227.3028 -5.7026252 -0.33531912 -6.5553059 -10.217251 -2227.3028 0 717700 -2227.3028 -2227.3028 1.4369673 -1.2053995 3.0572364 2.4590651 -2227.3028 0 717800 -2227.3028 -2227.3028 0.74815115 0.23595537 1.6416586 0.36683944 -2227.3028 0 717900 -2227.3028 -2227.3028 -0.0047284592 -0.0083953502 -0.0030877965 -0.002702231 -2227.3028 0 718000 -2227.3028 -2227.3028 -4.4920694e-06 2.8352236e-06 1.6876175e-05 -3.3187606e-05 -2227.3028 0 718053 -2227.3028 -2227.3028 1.2440865e-05 1.1177492e-05 9.3036558e-06 1.6841447e-05 -2227.3028 0 Loop time of 3.02265 on 1 procs for 791 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 = -2227.24950095 -2227.30282806 -2227.30282806 Force two-norm initial, final = 12.9918 7.35152e-08 Force max component initial, final = 12.3497 5.5581e-08 Final line search alpha, max atom move = 1 5.5581e-08 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8908 | 1.8908 | 1.8908 | 0.0 | 62.55 Neigh | 0.75047 | 0.75047 | 0.75047 | 0.0 | 24.83 Comm | 0.14043 | 0.14043 | 0.14043 | 0.0 | 4.65 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.04 Other | | 0.2395 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 374 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718053 -2228.2181 -2228.2181 -1451.8377 718.12353 -890.46706 -4183.1695 -2228.2181 0 718100 -2228.2794 -2228.2794 55.588724 37.659805 273.36478 -144.25842 -2228.2794 0 718200 -2228.2838 -2228.2838 -103.20987 -6.8182308 -36.11775 -266.69361 -2228.2838 0 718300 -2228.2841 -2228.2841 -5.829627 -9.7454366 -11.249077 3.5056326 -2228.2841 0 718400 -2228.2841 -2228.2841 1.4115324 3.5709772 -2.5051102 3.1687301 -2228.2841 0 718500 -2228.2841 -2228.2841 -0.6017909 -2.2370185 1.8517209 -1.4200751 -2228.2841 0 718600 -2228.2841 -2228.2841 0.086050279 0.092508473 0.069397587 0.096244777 -2228.2841 0 718653 -2228.2841 -2228.2841 -0.01554166 -0.046017901 0.031849336 -0.032456415 -2228.2841 0 Loop time of 2.37644 on 1 procs for 600 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 = -2228.21810137 -2228.28412519 -2228.28412519 Force two-norm initial, final = 14.5688 0.000217812 Force max component initial, final = 13.8009 0.000151752 Final line search alpha, max atom move = 1 0.000151752 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4417 | 1.4417 | 1.4417 | 0.0 | 60.67 Neigh | 0.69726 | 0.69726 | 0.69726 | 0.0 | 29.34 Comm | 0.07641 | 0.07641 | 0.07641 | 0.0 | 3.22 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.04 Other | | 0.1598 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 354 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718653 -2229.215 -2229.215 -1403.8944 857.85983 -965.4102 -4104.1328 -2229.215 0 718700 -2229.2776 -2229.2776 147.01282 -111.04923 627.82533 -75.737622 -2229.2776 0 718800 -2229.2813 -2229.2813 -33.556844 -30.901487 -67.385941 -2.3831046 -2229.2813 0 718900 -2229.2816 -2229.2816 0.99089852 3.5603275 3.6195214 -4.2071533 -2229.2816 0 719000 -2229.2816 -2229.2816 0.44202387 0.41726341 0.55961157 0.34919664 -2229.2816 0 719100 -2229.2816 -2229.2816 -1.2987201 -0.19511988 -5.8946395 2.193599 -2229.2816 0 719200 -2229.2816 -2229.2816 -0.0018595437 -0.029498374 0.049227232 -0.02530749 -2229.2816 0 719225 -2229.2816 -2229.2816 0.011062637 0.014997074 0.021251396 -0.0030605591 -2229.2816 0 Loop time of 2.43536 on 1 procs for 572 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 = -2229.21504288 -2229.28162195 -2229.28162195 Force two-norm initial, final = 14.4587 0.000112446 Force max component initial, final = 13.5357 7.00729e-05 Final line search alpha, max atom move = 1 7.00729e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3823 | 1.3823 | 1.3823 | 0.0 | 56.76 Neigh | 0.78277 | 0.78277 | 0.78277 | 0.0 | 32.14 Comm | 0.13335 | 0.13335 | 0.13335 | 0.0 | 5.48 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.04 Other | | 0.1357 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 362 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719225 -2230.1063 -2230.1063 -1254.2939 923.60185 -1035.2417 -3651.2419 -2230.1063 0 719300 -2230.1567 -2230.1567 -222.54595 -2.0391247 -279.08044 -386.5183 -2230.1567 0 719400 -2230.1584 -2230.1584 20.449049 6.1008183 -3.7249394 58.971267 -2230.1584 0 719500 -2230.1585 -2230.1585 2.8594639 12.687799 0.4033382 -4.5127457 -2230.1585 0 719600 -2230.1585 -2230.1585 0.64307789 0.60905487 0.75351354 0.56666524 -2230.1585 0 719700 -2230.1585 -2230.1585 0.35435117 -3.9523488 1.6302505 3.3851518 -2230.1585 0 719800 -2230.1585 -2230.1585 -0.80219337 -1.4588252 -0.06831032 -0.87944463 -2230.1585 0 719900 -2230.1585 -2230.1585 0.12016293 -1.0849307 0.9797052 0.46571428 -2230.1585 0 720000 -2230.1585 -2230.1585 -0.058638464 0.13070646 -0.15289213 -0.15372972 -2230.1585 0 720100 -2230.1585 -2230.1585 0.043740391 0.030912156 0.078980361 0.021328656 -2230.1585 0 720200 -2230.1585 -2230.1585 -0.0037179212 -0.027453889 -0.0083963089 0.024696434 -2230.1585 0 720300 -2230.1585 -2230.1585 0.00056907496 0.0053447476 0.00086004195 -0.0044975646 -2230.1585 0 720400 -2230.1585 -2230.1585 3.9282916e-06 1.2853868e-05 -3.7150891e-05 3.6081898e-05 -2230.1585 0 720500 -2230.1585 -2230.1585 1.2842286e-06 -9.3543383e-07 4.4213071e-06 3.6681244e-07 -2230.1585 0 720515 -2230.1585 -2230.1585 1.5539418e-07 1.9829457e-07 6.7852617e-07 -4.1063819e-07 -2230.1585 0 Loop time of 4.71906 on 1 procs for 1290 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 = -2230.1063452 -2230.15851679 -2230.15851679 Force two-norm initial, final = 13.1104 3.1164e-09 Force max component initial, final = 12.0382 2.23678e-09 Final line search alpha, max atom move = 1 2.23678e-09 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1292 | 3.1292 | 3.1292 | 0.0 | 66.31 Neigh | 0.97093 | 0.97093 | 0.97093 | 0.0 | 20.57 Comm | 0.23826 | 0.23826 | 0.23826 | 0.0 | 5.05 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.01 Modify | 0.0019884 | 0.0019884 | 0.0019884 | 0.0 | 0.04 Other | | 0.3782 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48482 ave 48482 max 48482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48482 Ave neighs/atom = 417.948 Neighbor list builds = 518 Dangerous builds = 356 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720515 -2230.7073 -2230.7073 -811.04501 977.27479 -1023.8033 -2386.6065 -2230.7073 0 720600 -2230.7297 -2230.7297 -65.057144 -41.458937 -127.86871 -25.843784 -2230.7297 0 720700 -2230.7302 -2230.7302 -0.37114628 2.2990584 -7.4714609 4.0589636 -2230.7302 0 720800 -2230.7303 -2230.7303 -7.6723761 -1.1621776 -5.3258677 -16.529083 -2230.7303 0 720900 -2230.7303 -2230.7303 1.5190663 2.5846703 6.0761878 -4.1036593 -2230.7303 0 721000 -2230.7303 -2230.7303 -0.53272372 -0.62918878 -0.54042106 -0.42856134 -2230.7303 0 721100 -2230.7303 -2230.7303 0.50655979 -1.6664591 0.9224513 2.2636872 -2230.7303 0 721167 -2230.7303 -2230.7303 -0.10471426 -0.24733074 0.024027196 -0.090839241 -2230.7303 0 Loop time of 2.55539 on 1 procs for 652 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 = -2230.70729857 -2230.73026012 -2230.73026012 Force two-norm initial, final = 9.2922 0.00104684 Force max component initial, final = 7.86658 0.000814943 Final line search alpha, max atom move = 1 0.000814943 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6099 | 1.6099 | 1.6099 | 0.0 | 63.00 Neigh | 0.65725 | 0.65725 | 0.65725 | 0.0 | 25.72 Comm | 0.075258 | 0.075258 | 0.075258 | 0.0 | 2.95 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.017223 | 0.017223 | 0.017223 | 0.0 | 0.67 Other | | 0.1955 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 352 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721167 -2230.8088 -2230.8088 -99.97351 987.87358 -904.54517 -383.24894 -2230.8088 0 721200 -2230.8097 -2230.8097 64.825544 80.962605 95.062563 18.451464 -2230.8097 0 721300 -2230.8098 -2230.8098 -1.1773235 -1.6398991 -1.0857538 -0.80631751 -2230.8098 0 721400 -2230.8098 -2230.8098 -0.16755112 -0.3126749 0.15572879 -0.34570724 -2230.8098 0 721500 -2230.8098 -2230.8098 0.76675778 1.0968731 0.81654769 0.38685253 -2230.8098 0 721600 -2230.8098 -2230.8098 0.0039852156 0.0014167883 0.0058131069 0.0047257515 -2230.8098 0 721700 -2230.8098 -2230.8098 -9.86499e-05 -0.0021199063 8.5935685e-05 0.0017380209 -2230.8098 0 721800 -2230.8098 -2230.8098 7.1395109e-06 -6.1893434e-06 -2.9445468e-05 5.7053344e-05 -2230.8098 0 721900 -2230.8098 -2230.8098 -7.7387181e-05 -0.00012090113 -1.509685e-05 -9.6163561e-05 -2230.8098 0 721935 -2230.8098 -2230.8098 -9.3074194e-07 3.2196104e-06 4.2599712e-06 -1.0271807e-05 -2230.8098 0 Loop time of 2.44119 on 1 procs for 768 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 = -2230.80876951 -2230.80978596 -2230.80978596 Force two-norm initial, final = 4.59907 4.07629e-08 Force max component initial, final = 3.25562 3.38521e-08 Final line search alpha, max atom move = 1 3.38521e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7555 | 1.7555 | 1.7555 | 0.0 | 71.91 Neigh | 0.29381 | 0.29381 | 0.29381 | 0.0 | 12.04 Comm | 0.13744 | 0.13744 | 0.13744 | 0.0 | 5.63 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.05 Other | | 0.253 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48546 ave 48546 max 48546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48546 Ave neighs/atom = 418.5 Neighbor list builds = 148 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721935 -2230.2824 -2230.2824 798.2519 895.3317 -688.37104 2187.795 -2230.2824 0 722000 -2230.2991 -2230.2991 41.378337 -11.324263 101.13606 34.32321 -2230.2991 0 722100 -2230.2998 -2230.2998 -5.8529126 -7.8251797 -3.9067853 -5.8267728 -2230.2998 0 722200 -2230.2998 -2230.2998 -0.5593233 0.97183431 -4.9049015 2.2550973 -2230.2998 0 722300 -2230.2998 -2230.2998 -0.80526861 -0.85666697 3.3227057 -4.8818445 -2230.2998 0 722400 -2230.2998 -2230.2998 0.022798938 0.0074504928 0.030808389 0.030137933 -2230.2998 0 722452 -2230.2998 -2230.2998 -0.0042837477 -0.0051023761 -0.016900828 0.0091519615 -2230.2998 0 Loop time of 2.00839 on 1 procs for 517 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 = -2230.28237786 -2230.2998331 -2230.2998331 Force two-norm initial, final = 8.25378 8.98287e-05 Force max component initial, final = 7.2099 5.57107e-05 Final line search alpha, max atom move = 1 5.57107e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2345 | 1.2345 | 1.2345 | 0.0 | 61.47 Neigh | 0.51888 | 0.51888 | 0.51888 | 0.0 | 25.84 Comm | 0.093769 | 0.093769 | 0.093769 | 0.0 | 4.67 Output | 0.015897 | 0.015897 | 0.015897 | 0.0 | 0.79 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.04 Other | | 0.1445 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 238 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722452 -2229.1814 -2229.1814 1681.0518 710.92793 -437.2864 4769.5138 -2229.1814 0 722500 -2229.2537 -2229.2537 -12.405626 -284.6966 280.61338 -33.133664 -2229.2537 0 722600 -2229.2585 -2229.2585 -87.481677 8.7366742 -153.62253 -117.55918 -2229.2585 0 722700 -2229.2587 -2229.2587 2.7753244 -2.4391143 2.9545926 7.810495 -2229.2587 0 722800 -2229.2587 -2229.2587 2.7983884 4.1813231 5.2396396 -1.0257975 -2229.2587 0 722900 -2229.2587 -2229.2587 -3.3193245 -4.3735438 -2.1867474 -3.3976822 -2229.2587 0 723000 -2229.2587 -2229.2587 0.21107328 0.25561025 0.51112735 -0.13351777 -2229.2587 0 723100 -2229.2587 -2229.2587 0.16042751 0.30056221 0.28872183 -0.10800151 -2229.2587 0 723200 -2229.2587 -2229.2587 0.015812532 -0.029948547 0.020090829 0.057295315 -2229.2587 0 723300 -2229.2587 -2229.2587 0.0049901809 0.0070739339 0.011416002 -0.0035193935 -2229.2587 0 723400 -2229.2587 -2229.2587 6.6624457e-05 5.5294191e-05 3.7669747e-05 0.00010690943 -2229.2587 0 723500 -2229.2587 -2229.2587 9.0339321e-07 4.7173966e-06 4.5537487e-07 -2.4625919e-06 -2229.2587 0 723600 -2229.2587 -2229.2587 -4.4727911e-07 1.1694327e-07 -1.1907964e-06 -2.6798423e-07 -2229.2587 0 723631 -2229.2587 -2229.2587 7.9685347e-08 5.2237958e-08 8.2737099e-08 1.0408098e-07 -2229.2587 0 Loop time of 3.854 on 1 procs for 1179 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 = -2229.18140995 -2229.25870083 -2229.25870083 Force two-norm initial, final = 16.2919 7.31967e-10 Force max component initial, final = 15.7204 3.43027e-10 Final line search alpha, max atom move = 1 3.43027e-10 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6564 | 2.6564 | 2.6564 | 0.0 | 68.93 Neigh | 0.58202 | 0.58202 | 0.58202 | 0.0 | 15.10 Comm | 0.25566 | 0.25566 | 0.25566 | 0.0 | 6.63 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.01 Modify | 0.0017364 | 0.0017364 | 0.0017364 | 0.0 | 0.05 Other | | 0.3578 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48490 ave 48490 max 48490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48490 Ave neighs/atom = 418.017 Neighbor list builds = 318 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723631 -2227.7184 -2227.7184 2334.7172 434.89584 -179.98664 6749.2423 -2227.7184 0 723700 -2227.8608 -2227.8608 -443.64842 -1284.7081 215.58105 -261.81817 -2227.8608 0 723800 -2227.864 -2227.864 -19.878395 -18.730113 -33.291165 -7.6139072 -2227.864 0 723900 -2227.8641 -2227.8641 -3.8755066 -0.364083 1.0212259 -12.283663 -2227.8641 0 724000 -2227.8641 -2227.8641 -0.27885124 0.033416472 -1.0676053 0.19763514 -2227.8641 0 724100 -2227.8641 -2227.8641 -0.23465964 -0.060146193 0.11968833 -0.76352105 -2227.8641 0 724200 -2227.8641 -2227.8641 0.24089649 -0.062458321 0.20080765 0.58434014 -2227.8641 0 724300 -2227.8641 -2227.8641 -0.056179039 0.18664255 -0.02085869 -0.33432098 -2227.8641 0 724400 -2227.8641 -2227.8641 0.3654717 0.37435973 0.2117519 0.51030346 -2227.8641 0 724500 -2227.8641 -2227.8641 0.0041531715 0.057606351 0.044375238 -0.089522074 -2227.8641 0 724600 -2227.8641 -2227.8641 0.010485931 0.0047036141 0.011515347 0.015238831 -2227.8641 0 724612 -2227.8641 -2227.8641 0.0019719859 0.0098150902 -0.015380339 0.011481207 -2227.8641 0 Loop time of 2.88362 on 1 procs for 981 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.71843144 -2227.86414627 -2227.86414627 Force two-norm initial, final = 22.7703 7.97331e-05 Force max component initial, final = 22.2527 5.07322e-05 Final line search alpha, max atom move = 1 5.07322e-05 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9295 | 1.9295 | 1.9295 | 0.0 | 66.91 Neigh | 0.53762 | 0.53762 | 0.53762 | 0.0 | 18.64 Comm | 0.11792 | 0.11792 | 0.11792 | 0.0 | 4.09 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.01 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.05 Other | | 0.2968 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 Neighbor list builds = 372 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724612 -2226.1321 -2226.1321 2599.4816 101.56984 -7.1940443 7704.069 -2226.1321 0 724700 -2226.315 -2226.315 -176.84963 -110.45742 -170.76171 -249.32975 -2226.315 0 724800 -2226.3173 -2226.3173 -67.251829 -139.02426 45.032049 -107.76327 -2226.3173 0 724900 -2226.3175 -2226.3175 -0.088525998 0.073743331 -6.0572187 5.7178974 -2226.3175 0 725000 -2226.3175 -2226.3175 6.2996891 8.0105253 9.0816567 1.8068851 -2226.3175 0 725100 -2226.3175 -2226.3175 1.7762049 -1.6585449 1.7435039 5.2436555 -2226.3175 0 725200 -2226.3175 -2226.3175 0.058282215 0.28964242 -0.14070675 0.02591098 -2226.3175 0 725210 -2226.3175 -2226.3175 -0.032362864 -0.20626305 0.087286004 0.021888453 -2226.3175 0 Loop time of 2.6894 on 1 procs for 598 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 = -2226.13208316 -2226.31752281 -2226.31752281 Force two-norm initial, final = 25.9415 0.000846837 Force max component initial, final = 25.4122 0.0006808 Final line search alpha, max atom move = 1 0.0006808 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4866 | 1.4866 | 1.4866 | 0.0 | 55.28 Neigh | 0.82557 | 0.82557 | 0.82557 | 0.0 | 30.70 Comm | 0.16731 | 0.16731 | 0.16731 | 0.0 | 6.22 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.03 Other | | 0.2087 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 478 Dangerous builds = 338 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725210 -2224.5866 -2224.5866 2643.5141 -103.43519 91.544688 7942.4327 -2224.5866 0 725300 -2224.7761 -2224.7761 35.971869 72.578258 67.575705 -32.238358 -2224.7761 0 725400 -2224.7778 -2224.7778 -2.7935591 -1.2715045 -4.083035 -3.0261377 -2224.7778 0 725500 -2224.7779 -2224.7779 3.5027241 4.314581 0.87809843 5.3154928 -2224.7779 0 725600 -2224.7779 -2224.7779 -0.7878746 -2.2191872 3.5056957 -3.6501323 -2224.7779 0 725700 -2224.7779 -2224.7779 -0.18986538 -0.45343406 0.074024114 -0.19018621 -2224.7779 0 725800 -2224.7779 -2224.7779 -0.12106124 0.11523486 -0.3673171 -0.11110148 -2224.7779 0 725900 -2224.7779 -2224.7779 -0.064586584 0.2899327 -0.55035632 0.066663866 -2224.7779 0 726000 -2224.7779 -2224.7779 0.00062351818 0.0017553831 0.00048726533 -0.00037209391 -2224.7779 0 726100 -2224.7779 -2224.7779 0.00012666634 4.3415674e-05 0.0001692657 0.00016731764 -2224.7779 0 726200 -2224.7779 -2224.7779 1.703108e-08 -1.8434277e-08 -3.4206278e-08 1.037338e-07 -2224.7779 0 726247 -2224.7779 -2224.7779 -8.7822187e-08 1.5760874e-07 -3.9595749e-07 -2.511781e-08 -2224.7779 0 Loop time of 3.53923 on 1 procs for 1037 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 = -2224.58663967 -2224.7778757 -2224.7778757 Force two-norm initial, final = 26.7411 1.44864e-09 Force max component initial, final = 26.2119 1.30738e-09 Final line search alpha, max atom move = 1 1.30738e-09 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2856 | 2.2856 | 2.2856 | 0.0 | 64.58 Neigh | 0.66324 | 0.66324 | 0.66324 | 0.0 | 18.74 Comm | 0.13791 | 0.13791 | 0.13791 | 0.0 | 3.90 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Modify | 0.0015886 | 0.0015886 | 0.0015886 | 0.0 | 0.04 Other | | 0.4506 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 328 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726247 -2223.1687 -2223.1687 2491.9656 -265.31883 154.97531 7586.2404 -2223.1687 0 726300 -2223.3322 -2223.3322 -626.79651 -547.64382 -1.8122655 -1330.9335 -2223.3322 0 726400 -2223.3409 -2223.3409 -0.15067521 113.75836 -105.72896 -8.4814255 -2223.3409 0 726500 -2223.3411 -2223.3411 17.288029 44.428054 17.986578 -10.550546 -2223.3411 0 726600 -2223.3411 -2223.3411 0.50428117 2.2856134 2.458927 -3.2316969 -2223.3411 0 726700 -2223.3411 -2223.3411 0.30603626 0.33867302 0.35547544 0.22396032 -2223.3411 0 726800 -2223.3411 -2223.3411 -3.1553101 -6.7520124 -7.5347339 4.820816 -2223.3411 0 726895 -2223.3411 -2223.3411 -0.021572763 -0.12711356 0.052168243 0.010227034 -2223.3411 0 Loop time of 2.70678 on 1 procs for 648 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 = -2223.16866344 -2223.34112668 -2223.34112668 Force two-norm initial, final = 25.5572 0.000653336 Force max component initial, final = 25.0499 0.000419995 Final line search alpha, max atom move = 1 0.000419995 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5365 | 1.5365 | 1.5365 | 0.0 | 56.77 Neigh | 0.87011 | 0.87011 | 0.87011 | 0.0 | 32.15 Comm | 0.10901 | 0.10901 | 0.10901 | 0.0 | 4.03 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.03 Other | | 0.19 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 445 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726895 -2222.9334 -2222.9334 652.67394 154.86528 -203.18065 2006.3372 -2222.9334 0 726900 -2222.9397 -2222.9397 -2668.9393 -3194.8421 -3356.6298 -1455.346 -2222.9397 0 727000 -2222.9461 -2222.9461 -2.660554 2.4341544 -10.337178 -0.078638067 -2222.9461 0 727100 -2222.9462 -2222.9462 -2.2822791 -1.5866091 5.3262286 -10.586457 -2222.9462 0 727200 -2222.9462 -2222.9462 -0.30289813 -0.42405342 0.35907649 -0.84371745 -2222.9462 0 727300 -2222.9462 -2222.9462 -1.4048941 -2.2741239 -0.59349869 -1.3470596 -2222.9462 0 727400 -2222.9462 -2222.9462 -0.12094263 0.10227989 -0.3950373 -0.070070479 -2222.9462 0 727500 -2222.9462 -2222.9462 0.1123471 0.20895716 0.066045661 0.062038495 -2222.9462 0 727540 -2222.9462 -2222.9462 0.042689349 0.18522127 -0.098238155 0.041084932 -2222.9462 0 Loop time of 2.41141 on 1 procs for 645 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.93337807 -2222.94622777 -2222.94622777 Force two-norm initial, final = 6.80291 0.000804858 Force max component initial, final = 6.62846 0.000612015 Final line search alpha, max atom move = 1 0.000612015 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4629 | 1.4629 | 1.4629 | 0.0 | 60.67 Neigh | 0.53977 | 0.53977 | 0.53977 | 0.0 | 22.38 Comm | 0.21404 | 0.21404 | 0.21404 | 0.0 | 8.88 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.04 Other | | 0.1936 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 263 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727540 -2221.5194 -2221.5194 2279.9436 -299.06207 106.20465 7032.6881 -2221.5194 0 727600 -2221.6586 -2221.6586 -498.73346 -5.4654429 -372.0257 -1118.7092 -2221.6586 0 727700 -2221.664 -2221.664 -43.17122 57.289279 -83.987684 -102.81525 -2221.664 0 727800 -2221.6641 -2221.6641 -10.440255 -3.7158455 -6.9661976 -20.638721 -2221.6641 0 727900 -2221.6641 -2221.6641 0.12738289 9.2676603 2.2356526 -11.121164 -2221.6641 0 728000 -2221.6642 -2221.6642 -1.5314703 -0.37704467 -2.5799032 -1.6374629 -2221.6642 0 728100 -2221.6642 -2221.6642 0.41397211 1.6437874 0.36257312 -0.76444419 -2221.6642 0 728200 -2221.6642 -2221.6642 -0.0098904493 -0.090455123 -0.056504409 0.11728818 -2221.6642 0 728300 -2221.6642 -2221.6642 -0.0034568477 -0.0055241441 -0.0017782875 -0.0030681116 -2221.6642 0 728375 -2221.6642 -2221.6642 -1.6153724e-05 2.7707041e-05 -2.4912435e-05 -5.1255778e-05 -2221.6642 0 Loop time of 2.98085 on 1 procs for 835 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.5193967 -2221.66415149 -2221.66415149 Force two-norm initial, final = 23.6884 2.14796e-07 Force max component initial, final = 23.2378 1.6936e-07 Final line search alpha, max atom move = 1 1.6936e-07 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8512 | 1.8512 | 1.8512 | 0.0 | 62.10 Neigh | 0.73259 | 0.73259 | 0.73259 | 0.0 | 24.58 Comm | 0.14322 | 0.14322 | 0.14322 | 0.0 | 4.80 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.01 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.05 Other | | 0.2522 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 432 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728375 -2220.4591 -2220.4591 1918.1109 -390.20977 125.93404 6018.6085 -2220.4591 0 728400 -2220.5565 -2220.5565 -5.2511397 -98.496351 97.105996 -14.363064 -2220.5565 0 728500 -2220.5668 -2220.5668 -176.44102 -144.08991 -179.91346 -205.31969 -2220.5668 0 728600 -2220.5672 -2220.5672 12.086347 0.27834478 49.069088 -13.08839 -2220.5672 0 728700 -2220.5673 -2220.5673 -2.2292951 -1.8693119 -2.1997995 -2.618774 -2220.5673 0 728800 -2220.5673 -2220.5673 -0.26350932 -0.087462417 -0.34546291 -0.35760264 -2220.5673 0 728900 -2220.5673 -2220.5673 -0.058205221 -0.10687007 -0.019472123 -0.048273468 -2220.5673 0 729000 -2220.5673 -2220.5673 0.0016956492 0.0075798501 0.0032549525 -0.0057478551 -2220.5673 0 729100 -2220.5673 -2220.5673 -0.022780592 -0.023756965 -0.028145331 -0.01643948 -2220.5673 0 729200 -2220.5673 -2220.5673 4.8676077e-05 0.00025472298 -0.00018626049 7.7565742e-05 -2220.5673 0 729300 -2220.5673 -2220.5673 5.261258e-07 1.9758219e-07 2.174248e-06 -7.9345281e-07 -2220.5673 0 729338 -2220.5673 -2220.5673 -6.1805091e-07 -9.8574371e-07 -1.6018953e-07 -7.0821948e-07 -2220.5673 0 Loop time of 2.94538 on 1 procs for 963 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 = -2220.45909313 -2220.56728449 -2220.56728449 Force two-norm initial, final = 20.3072 4.0921e-09 Force max component initial, final = 19.8972 3.26045e-09 Final line search alpha, max atom move = 1 3.26045e-09 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0459 | 2.0459 | 2.0459 | 0.0 | 69.46 Neigh | 0.48083 | 0.48083 | 0.48083 | 0.0 | 16.32 Comm | 0.15655 | 0.15655 | 0.15655 | 0.0 | 5.32 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.02 Modify | 0.0016277 | 0.0016277 | 0.0016277 | 0.0 | 0.06 Other | | 0.26 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 342 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729338 -2219.5786 -2219.5786 1597.048 -368.07713 107.8894 5051.3318 -2219.5786 0 729400 -2219.6518 -2219.6518 -65.994538 -205.42529 -199.00634 206.44801 -2219.6518 0 729500 -2219.6551 -2219.6551 -0.50140031 -1.680369 -7.3971335 7.5733016 -2219.6551 0 729600 -2219.6554 -2219.6554 5.2170858 -1.7346793 21.394001 -4.0080643 -2219.6554 0 729700 -2219.6554 -2219.6554 -2.6630116 -2.4247463 -4.0402585 -1.5240298 -2219.6554 0 729800 -2219.6554 -2219.6554 -1.1032643 -2.0774926 0.5066936 -1.7389938 -2219.6554 0 729900 -2219.6554 -2219.6554 -0.029463953 0.18899582 -1.2934972 1.0161095 -2219.6554 0 730000 -2219.6554 -2219.6554 -0.072463865 -0.81782981 -0.31315271 0.91359093 -2219.6554 0 730100 -2219.6554 -2219.6554 0.1814035 -0.78545466 1.8889841 -0.55931891 -2219.6554 0 730200 -2219.6554 -2219.6554 0.085050391 0.27572535 -0.019075579 -0.0014985999 -2219.6554 0 730300 -2219.6554 -2219.6554 -0.032833351 0.26812621 0.046215658 -0.41284192 -2219.6554 0 730400 -2219.6554 -2219.6554 0.1041056 -0.029637482 0.22128873 0.12066554 -2219.6554 0 730500 -2219.6554 -2219.6554 0.00090939822 0.00016807045 0.0013165176 0.0012436066 -2219.6554 0 730600 -2219.6554 -2219.6554 1.7110301e-05 -2.081765e-06 4.8025425e-05 5.3872427e-06 -2219.6554 0 730649 -2219.6554 -2219.6554 -3.0907228e-06 -9.2779166e-07 -1.2551424e-05 4.2070469e-06 -2219.6554 0 Loop time of 4.01882 on 1 procs for 1311 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.57860689 -2219.65536963 -2219.65536963 Force two-norm initial, final = 17.0531 4.82941e-08 Force max component initial, final = 16.7068 4.15268e-08 Final line search alpha, max atom move = 1 4.15268e-08 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6964 | 2.6964 | 2.6964 | 0.0 | 67.09 Neigh | 0.74079 | 0.74079 | 0.74079 | 0.0 | 18.43 Comm | 0.26074 | 0.26074 | 0.26074 | 0.0 | 6.49 Output | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.01 Modify | 0.0020955 | 0.0020955 | 0.0020955 | 0.0 | 0.05 Other | | 0.3182 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 Neighbor list builds = 404 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730649 -2218.8727 -2218.8727 1250.2298 -363.81664 74.495964 4040.0101 -2218.8727 0 730700 -2218.9198 -2218.9198 -114.97001 -177.06157 -107.3743 -60.474137 -2218.9198 0 730800 -2218.9228 -2218.9228 2.7111351 1.711444 -3.7786191 10.20058 -2218.9228 0 730900 -2218.9228 -2218.9228 -0.49591523 1.2002666 -0.34625498 -2.3417573 -2218.9228 0 731000 -2218.9228 -2218.9228 0.32939757 1.5778575 -0.36580886 -0.22385588 -2218.9228 0 731100 -2218.9228 -2218.9228 0.39643363 -8.9653205 0.23166372 9.9229577 -2218.9228 0 731200 -2218.9228 -2218.9228 -0.042249376 -0.37389102 -1.1039076 1.3510505 -2218.9228 0 731300 -2218.9228 -2218.9228 -0.20833443 -0.069525046 -0.047754167 -0.50772409 -2218.9228 0 731400 -2218.9228 -2218.9228 -0.050815034 -0.096985374 -0.012409216 -0.043050514 -2218.9228 0 731500 -2218.9228 -2218.9228 0.00028380918 0.00028844379 0.00026356354 0.0002994202 -2218.9228 0 731600 -2218.9228 -2218.9228 7.8749107e-06 6.1386762e-05 -0.00011159922 7.3837192e-05 -2218.9228 0 731700 -2218.9228 -2218.9228 3.1577722e-06 2.1481737e-05 1.4092097e-06 -1.341763e-05 -2218.9228 0 731800 -2218.9228 -2218.9228 5.6716328e-09 -2.8174423e-07 1.1217112e-07 1.8658801e-07 -2218.9228 0 731834 -2218.9228 -2218.9228 1.3736923e-09 -1.0143459e-08 -1.6554364e-08 3.0818899e-08 -2218.9228 0 Loop time of 4.1805 on 1 procs for 1185 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 = -2218.87272316 -2218.9228467 -2218.9228467 Force two-norm initial, final = 13.6603 1.72944e-10 Force max component initial, final = 13.367 1.01969e-10 Final line search alpha, max atom move = 1 1.01969e-10 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9265 | 2.9265 | 2.9265 | 0.0 | 70.00 Neigh | 0.71562 | 0.71562 | 0.71562 | 0.0 | 17.12 Comm | 0.18127 | 0.18127 | 0.18127 | 0.0 | 4.34 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.01 Modify | 0.0018404 | 0.0018404 | 0.0018404 | 0.0 | 0.04 Other | | 0.3548 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 354 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731834 -2218.334 -2218.334 964.9418 -279.87707 69.665501 3105.037 -2218.334 0 731900 -2218.3629 -2218.3629 105.0123 201.87312 62.359851 50.803944 -2218.3629 0 732000 -2218.3638 -2218.3638 0.14127832 2.1556235 6.5172157 -8.2490043 -2218.3638 0 732100 -2218.3638 -2218.3638 0.55148661 0.30496089 1.0588925 0.29060649 -2218.3638 0 732200 -2218.3638 -2218.3638 -0.010631253 0.070729983 0.24420636 -0.34683011 -2218.3638 0 732300 -2218.3638 -2218.3638 0.23603305 0.19370579 -0.20670405 0.7210974 -2218.3638 0 732400 -2218.3638 -2218.3638 -0.069670682 -0.013238415 -0.012231608 -0.18354202 -2218.3638 0 Loop time of 2.13503 on 1 procs for 566 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 = -2218.33404666 -2218.36384653 -2218.36384653 Force two-norm initial, final = 10.4987 0.000627897 Force max component initial, final = 10.2767 0.000607468 Final line search alpha, max atom move = 1 0.000607468 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1556 | 1.1556 | 1.1556 | 0.0 | 54.12 Neigh | 0.63242 | 0.63242 | 0.63242 | 0.0 | 29.62 Comm | 0.1882 | 0.1882 | 0.1882 | 0.0 | 8.81 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.04 Other | | 0.1578 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 340 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732400 -2217.9563 -2217.9563 676.73312 -211.76108 62.713479 2179.247 -2217.9563 0 732500 -2217.971 -2217.971 -2.4023702 6.5543369 -0.037375309 -13.724072 -2217.971 0 732600 -2217.9712 -2217.9712 -0.77819885 -0.89528891 -0.40135512 -1.0379525 -2217.9712 0 732700 -2217.9712 -2217.9712 0.18997452 -0.053037074 0.17036991 0.45259074 -2217.9712 0 732800 -2217.9712 -2217.9712 -0.069623495 -0.048049814 -0.059860586 -0.10096008 -2217.9712 0 732900 -2217.9712 -2217.9712 0.015556445 -0.27111603 0.29534916 0.022436205 -2217.9712 0 733000 -2217.9712 -2217.9712 0.096398242 0.032813112 0.20499566 0.051385959 -2217.9712 0 733100 -2217.9712 -2217.9712 -0.027239664 0.17352755 -0.14264965 -0.11259689 -2217.9712 0 733200 -2217.9712 -2217.9712 0.11616974 0.30182976 -0.074525999 0.12120546 -2217.9712 0 733300 -2217.9712 -2217.9712 -0.0070982263 0.0082496758 -0.015894427 -0.013649928 -2217.9712 0 733400 -2217.9712 -2217.9712 -0.10312608 -0.082152514 -0.20590898 -0.021316759 -2217.9712 0 733500 -2217.9712 -2217.9712 -0.012307086 -0.017102577 0.0032314004 -0.023050082 -2217.9712 0 733600 -2217.9712 -2217.9712 -0.001299191 -0.00479664 -0.00087234225 0.0017714093 -2217.9712 0 733700 -2217.9712 -2217.9712 -1.4608149e-05 -2.7466313e-05 1.6191202e-05 -3.2549334e-05 -2217.9712 0 733800 -2217.9712 -2217.9712 -8.1250362e-07 1.2510946e-06 -1.0018165e-06 -2.686789e-06 -2217.9712 0 733808 -2217.9712 -2217.9712 3.8818818e-08 3.3864236e-09 1.4446349e-08 9.8623681e-08 -2217.9712 0 Loop time of 3.4628 on 1 procs for 1408 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 = -2217.95629634 -2217.97116785 -2217.97116785 Force two-norm initial, final = 7.37416 7.8096e-10 Force max component initial, final = 7.21438 3.26494e-10 Final line search alpha, max atom move = 1 3.26494e-10 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6723 | 2.6723 | 2.6723 | 0.0 | 77.17 Neigh | 0.26366 | 0.26366 | 0.26366 | 0.0 | 7.61 Comm | 0.11722 | 0.11722 | 0.11722 | 0.0 | 3.38 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.01 Modify | 0.0021346 | 0.0021346 | 0.0021346 | 0.0 | 0.06 Other | | 0.407 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 274 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733808 -2217.7337 -2217.7337 396.09755 -120.25682 30.425226 1278.1243 -2217.7337 0 733900 -2217.7388 -2217.7388 -29.600479 0.12409771 -30.87347 -58.052064 -2217.7388 0 734000 -2217.7389 -2217.7389 -3.2388132 -6.960199 -0.077257234 -2.6789833 -2217.7389 0 734100 -2217.7389 -2217.7389 -5.2382014 0.0041476125 -6.0927261 -9.6260257 -2217.7389 0 734200 -2217.7389 -2217.7389 0.076216722 0.27207492 0.28811249 -0.33153724 -2217.7389 0 734300 -2217.7389 -2217.7389 -0.22060472 0.35100968 -1.5099971 0.49717325 -2217.7389 0 734400 -2217.7389 -2217.7389 -0.32953064 -0.16816156 -0.13895014 -0.68148021 -2217.7389 0 734500 -2217.7389 -2217.7389 -0.061569412 -0.13486282 0.039266715 -0.089112126 -2217.7389 0 734527 -2217.7389 -2217.7389 -0.011674063 -0.015733041 -0.0092229872 -0.010066161 -2217.7389 0 Loop time of 2.26167 on 1 procs for 719 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.73366163 -2217.73885671 -2217.73885671 Force two-norm initial, final = 4.32327 0.000127152 Force max component initial, final = 4.23196 5.2099e-05 Final line search alpha, max atom move = 1 5.2099e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5172 | 1.5172 | 1.5172 | 0.0 | 67.08 Neigh | 0.51597 | 0.51597 | 0.51597 | 0.0 | 22.81 Comm | 0.073974 | 0.073974 | 0.073974 | 0.0 | 3.27 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.05 Other | | 0.1531 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 284 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734527 -2217.6648 -2217.6648 135.76721 -14.630318 10.019783 411.91216 -2217.6648 0 734600 -2217.6654 -2217.6654 1.0318972 5.4774204 -6.3451636 3.9634347 -2217.6654 0 734700 -2217.6654 -2217.6654 0.055998637 -2.6350213 -1.1471311 3.9501483 -2217.6654 0 734800 -2217.6654 -2217.6654 -0.12673601 -0.57558673 -0.14276725 0.33814597 -2217.6654 0 734900 -2217.6654 -2217.6654 0.019929628 0.010770315 0.030395438 0.018623131 -2217.6654 0 735000 -2217.6654 -2217.6654 -0.1206444 -0.085483132 -0.16771586 -0.10873422 -2217.6654 0 735081 -2217.6654 -2217.6654 0.035377099 0.08589185 0.038336093 -0.018096646 -2217.6654 0 Loop time of 1.18569 on 1 procs for 554 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 = -2217.66482328 -2217.66536392 -2217.66536392 Force two-norm initial, final = 1.38772 0.000318905 Force max component initial, final = 1.36401 0.000284434 Final line search alpha, max atom move = 1 0.000284434 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89517 | 0.89517 | 0.89517 | 0.0 | 75.50 Neigh | 0.13903 | 0.13903 | 0.13903 | 0.0 | 11.73 Comm | 0.047926 | 0.047926 | 0.047926 | 0.0 | 4.04 Output | 0.0066807 | 0.0066807 | 0.0066807 | 0.0 | 0.56 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.06 Other | | 0.09612 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 134 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735081 -2217.7482 -2217.7482 -126.86353 59.731843 -3.58298 -436.73945 -2217.7482 0 735100 -2217.7487 -2217.7487 1.3016337 -10.84407 17.58607 -2.8370992 -2217.7487 0 735200 -2217.7488 -2217.7488 -10.793719 -27.449999 -5.489898 0.55873904 -2217.7488 0 735300 -2217.7488 -2217.7488 0.058733984 -0.47392665 0.81612234 -0.16599373 -2217.7488 0 735400 -2217.7488 -2217.7488 -1.1588454 0.017125889 -2.531547 -0.96211508 -2217.7488 0 735500 -2217.7488 -2217.7488 -0.11461286 -0.027623512 0.086864155 -0.40307922 -2217.7488 0 735600 -2217.7488 -2217.7488 -0.0048193383 0.010776825 -0.015789591 -0.0094452486 -2217.7488 0 735700 -2217.7488 -2217.7488 0.0026825571 0.0076951523 0.0074927667 -0.0071402478 -2217.7488 0 735800 -2217.7488 -2217.7488 0.0012467306 0.013772509 -0.013757949 0.0037256321 -2217.7488 0 735900 -2217.7488 -2217.7488 0.0011656782 0.0011758059 0.0012542112 0.0010670175 -2217.7488 0 736000 -2217.7488 -2217.7488 1.7686151e-06 2.7502383e-06 7.1036208e-07 1.845245e-06 -2217.7488 0 736100 -2217.7488 -2217.7488 8.1082869e-09 3.4241399e-08 2.4073534e-08 -3.3990073e-08 -2217.7488 0 736154 -2217.7488 -2217.7488 -3.2216561e-09 4.3522625e-08 -2.031955e-08 -3.2868043e-08 -2217.7488 0 Loop time of 3.20333 on 1 procs for 1073 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 = -2217.74820046 -2217.74883678 -2217.74883678 Force two-norm initial, final = 1.48442 2.02205e-10 Force max component initial, final = 1.44628 1.44121e-10 Final line search alpha, max atom move = 1 1.44121e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3456 | 2.3456 | 2.3456 | 0.0 | 73.22 Neigh | 0.29145 | 0.29145 | 0.29145 | 0.0 | 9.10 Comm | 0.14446 | 0.14446 | 0.14446 | 0.0 | 4.51 Output | 0.023208 | 0.023208 | 0.023208 | 0.0 | 0.72 Modify | 0.0016716 | 0.0016716 | 0.0016716 | 0.0 | 0.05 Other | | 0.3969 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736154 -2217.9842 -2217.9842 -394.26774 116.66116 -28.978126 -1270.4863 -2217.9842 0 736200 -2217.9893 -2217.9893 17.450789 -26.581086 63.919333 15.014119 -2217.9893 0 736300 -2217.9896 -2217.9896 2.2625872 6.2326413 -0.76393492 1.3190553 -2217.9896 0 736400 -2217.9896 -2217.9896 -0.4182384 2.2994825 -3.5048776 -0.049320117 -2217.9896 0 736500 -2217.9896 -2217.9896 0.0621918 0.81765978 -0.22658317 -0.4045012 -2217.9896 0 736600 -2217.9896 -2217.9896 -0.14872398 -0.17521101 0.030432431 -0.30139337 -2217.9896 0 736700 -2217.9896 -2217.9896 0.068787097 0.067913483 0.04213887 0.096308938 -2217.9896 0 736800 -2217.9896 -2217.9896 -0.027835165 -0.068983283 0.090069864 -0.10459208 -2217.9896 0 736900 -2217.9896 -2217.9896 -0.010516235 -0.0079882745 -0.0095592374 -0.014001194 -2217.9896 0 737000 -2217.9896 -2217.9896 -0.00056122893 -0.00053353318 0.0015972681 -0.0027474217 -2217.9896 0 737071 -2217.9896 -2217.9896 0.00046414092 0.00066430303 0.00058828153 0.00013983819 -2217.9896 0 Loop time of 3.40435 on 1 procs for 917 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 = -2217.98419693 -2217.98961364 -2217.98961364 Force two-norm initial, final = 4.29653 3.01164e-06 Force max component initial, final = 4.20711 2.19953e-06 Final line search alpha, max atom move = 1 2.19953e-06 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.403 | 2.403 | 2.403 | 0.0 | 70.59 Neigh | 0.47038 | 0.47038 | 0.47038 | 0.0 | 13.82 Comm | 0.1862 | 0.1862 | 0.1862 | 0.0 | 5.47 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.017653 | 0.017653 | 0.017653 | 0.0 | 0.52 Other | | 0.3268 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 226 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737071 -2218.3765 -2218.3765 -636.50005 210.66202 -48.444159 -2071.718 -2218.3765 0 737100 -2218.3893 -2218.3893 -122.31918 -216.49636 -34.368828 -116.09237 -2218.3893 0 737200 -2218.3911 -2218.3911 9.8218179 -7.4547857 16.570645 20.349594 -2218.3911 0 737300 -2218.3912 -2218.3912 1.875626 -2.5680007 6.4235223 1.7713564 -2218.3912 0 737400 -2218.3912 -2218.3912 -0.68833014 -0.66143791 -0.19502898 -1.2085235 -2218.3912 0 737500 -2218.3912 -2218.3912 -1.4944044 -1.1707863 -0.304879 -3.0075479 -2218.3912 0 737600 -2218.3912 -2218.3912 0.6932319 1.3336063 0.018383216 0.72770619 -2218.3912 0 737700 -2218.3912 -2218.3912 0.093371882 0.12530333 -0.017987799 0.17280011 -2218.3912 0 737800 -2218.3912 -2218.3912 0.054937646 0.039795934 0.062585344 0.062431662 -2218.3912 0 737900 -2218.3912 -2218.3912 -0.0059908095 -0.0056332361 0.0076495713 -0.019988764 -2218.3912 0 738000 -2218.3912 -2218.3912 0.017150685 0.008873194 0.017697977 0.024880883 -2218.3912 0 738100 -2218.3912 -2218.3912 0.029794302 0.030564984 0.039663106 0.019154815 -2218.3912 0 738200 -2218.3912 -2218.3912 -7.0246183e-05 0.00033812283 -0.0005315861 -1.7275273e-05 -2218.3912 0 738300 -2218.3912 -2218.3912 4.6798422e-07 2.4027341e-06 -1.5171809e-06 5.183994e-07 -2218.3912 0 738400 -2218.3912 -2218.3912 -8.1387093e-08 -6.4865203e-08 -1.178159e-07 -6.1480172e-08 -2218.3912 0 738411 -2218.3912 -2218.3912 -7.8623926e-08 2.1283281e-08 2.2889853e-07 -4.8605359e-07 -2218.3912 0 Loop time of 3.7315 on 1 procs for 1340 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.37646258 -2218.39121141 -2218.39121141 Force two-norm initial, final = 7.01319 1.79358e-09 Force max component initial, final = 6.85958 1.60935e-09 Final line search alpha, max atom move = 1 1.60935e-09 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7345 | 2.7345 | 2.7345 | 0.0 | 73.28 Neigh | 0.56908 | 0.56908 | 0.56908 | 0.0 | 15.25 Comm | 0.13522 | 0.13522 | 0.13522 | 0.0 | 3.62 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.01 Modify | 0.0019379 | 0.0019379 | 0.0019379 | 0.0 | 0.05 Other | | 0.2903 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 302 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738411 -2218.9303 -2218.9303 -893.29124 229.0688 -42.958241 -2865.9843 -2218.9303 0 738500 -2218.9584 -2218.9584 33.930364 33.047203 76.645099 -7.9012092 -2218.9584 0 738600 -2218.9591 -2218.9591 0.12348243 46.300352 23.106548 -69.036453 -2218.9591 0 738700 -2218.9591 -2218.9591 0.25767538 0.95829598 -0.26974376 0.084473919 -2218.9591 0 738800 -2218.9591 -2218.9591 1.391706 2.1957415 0.39815008 1.5812264 -2218.9591 0 738881 -2218.9591 -2218.9591 -0.082363027 -0.11273479 0.043286937 -0.17764123 -2218.9591 0 Loop time of 1.38765 on 1 procs for 470 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 = -2218.93029189 -2218.95907786 -2218.95907786 Force two-norm initial, final = 9.68158 0.000712312 Force max component initial, final = 9.48777 0.000588076 Final line search alpha, max atom move = 1 0.000588076 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83613 | 0.83613 | 0.83613 | 0.0 | 60.26 Neigh | 0.33746 | 0.33746 | 0.33746 | 0.0 | 24.32 Comm | 0.04621 | 0.04621 | 0.04621 | 0.0 | 3.33 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.05 Other | | 0.1671 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 318 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738881 -2219.6518 -2219.6518 -1148.7584 283.4673 -80.777931 -3648.9646 -2219.6518 0 738900 -2219.6925 -2219.6925 -21.480146 -25.882861 44.03775 -82.595325 -2219.6925 0 739000 -2219.6993 -2219.6993 -4.1973763 1.2002558 -5.509307 -8.2830779 -2219.6993 0 739100 -2219.6995 -2219.6995 -2.0554044 20.115021 -33.078832 6.7975982 -2219.6995 0 739200 -2219.6995 -2219.6995 -7.0361177 10.562484 -15.941529 -15.729308 -2219.6995 0 739300 -2219.6995 -2219.6995 -0.01454138 -0.077369404 0.0082073454 0.025537919 -2219.6995 0 739400 -2219.6995 -2219.6995 -0.052051032 0.34605754 -0.087179835 -0.4150308 -2219.6995 0 739430 -2219.6995 -2219.6995 -0.16766646 -0.049895384 -0.19041632 -0.26268766 -2219.6995 0 Loop time of 2.15659 on 1 procs for 549 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 = -2219.65184113 -2219.69949886 -2219.69949886 Force two-norm initial, final = 12.3247 0.00108848 Force max component initial, final = 12.0768 0.000869403 Final line search alpha, max atom move = 1 0.000869403 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2491 | 1.2491 | 1.2491 | 0.0 | 57.92 Neigh | 0.63727 | 0.63727 | 0.63727 | 0.0 | 29.55 Comm | 0.092817 | 0.092817 | 0.092817 | 0.0 | 4.30 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.04 Other | | 0.1763 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 316 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739430 -2220.5494 -2220.5494 -1381.2535 323.1061 -87.28343 -4379.5831 -2220.5494 0 739500 -2220.6183 -2220.6183 -44.817254 -26.203108 35.967835 -144.21649 -2220.6183 0 739600 -2220.6198 -2220.6198 2.5095021 3.1855932 0.71708233 3.6258307 -2220.6198 0 739700 -2220.6199 -2220.6199 1.781292 3.091665 1.8551283 0.39708278 -2220.6199 0 739800 -2220.6199 -2220.6199 -0.1389415 -0.41220374 0.045136681 -0.049757457 -2220.6199 0 739900 -2220.6199 -2220.6199 -0.15161566 1.2834624 -1.283673 -0.45463641 -2220.6199 0 740000 -2220.6199 -2220.6199 -0.0876317 0.36411074 -0.5493422 -0.077663641 -2220.6199 0 740100 -2220.6199 -2220.6199 -0.11526133 -0.17273424 -0.11944262 -0.053607116 -2220.6199 0 740200 -2220.6199 -2220.6199 0.016211729 0.1309964 -0.020079369 -0.06228184 -2220.6199 0 740300 -2220.6199 -2220.6199 0.089501683 0.075105196 0.029595037 0.16380481 -2220.6199 0 740400 -2220.6199 -2220.6199 0.0015454888 0.0035439921 -0.0011992971 0.0022917713 -2220.6199 0 740477 -2220.6199 -2220.6199 0.0040822398 -0.001417331 0.0073590106 0.0063050397 -2220.6199 0 Loop time of 2.75013 on 1 procs for 1047 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 = -2220.54935942 -2220.61987994 -2220.61987994 Force two-norm initial, final = 14.7892 3.25753e-05 Force max component initial, final = 14.4903 2.43398e-05 Final line search alpha, max atom move = 1 2.43398e-05 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8658 | 1.8658 | 1.8658 | 0.0 | 67.84 Neigh | 0.50844 | 0.50844 | 0.50844 | 0.0 | 18.49 Comm | 0.1077 | 0.1077 | 0.1077 | 0.0 | 3.92 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.05 Other | | 0.2665 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 322 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740477 -2221.6274 -2221.6274 -1640.0457 294.15321 -95.994054 -5118.2963 -2221.6274 0 740500 -2221.7147 -2221.7147 -465.18829 -327.04642 572.20693 -1640.7254 -2221.7147 0 740600 -2221.7248 -2221.7248 -98.969229 -22.543315 -195.20979 -79.154583 -2221.7248 0 740700 -2221.7252 -2221.7252 -2.7977695 -3.2555991 -2.5398071 -2.5979022 -2221.7252 0 740800 -2221.7252 -2221.7252 14.974897 37.361849 34.574283 -27.011443 -2221.7252 0 740900 -2221.7253 -2221.7253 3.3052767 8.6937487 0.92343408 0.29864731 -2221.7253 0 741000 -2221.7253 -2221.7253 -0.32900835 0.40064073 -1.1807303 -0.20693545 -2221.7253 0 741100 -2221.7253 -2221.7253 0.93227356 1.0412142 1.3191062 0.43650025 -2221.7253 0 741200 -2221.7253 -2221.7253 0.06921489 0.051239616 -0.031124343 0.1875294 -2221.7253 0 741300 -2221.7253 -2221.7253 0.022548382 -0.0040086918 -0.088426617 0.16008045 -2221.7253 0 741400 -2221.7253 -2221.7253 0.0020499253 0.0018726675 0.0026018694 0.0016752389 -2221.7253 0 741500 -2221.7253 -2221.7253 -0.0029772462 -0.01247465 -0.0047421892 0.0082851009 -2221.7253 0 741600 -2221.7253 -2221.7253 4.2580164e-08 1.3806143e-07 -2.4238426e-07 2.3206332e-07 -2221.7253 0 741657 -2221.7253 -2221.7253 -1.5047058e-08 1.9173345e-08 -7.077819e-08 6.4636697e-09 -2221.7253 0 Loop time of 2.4999 on 1 procs for 1180 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 = -2221.62735762 -2221.72525843 -2221.72525843 Force two-norm initial, final = 17.2618 8.44524e-10 Force max component initial, final = 16.928 2.33995e-10 Final line search alpha, max atom move = 1 2.33995e-10 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6698 | 1.6698 | 1.6698 | 0.0 | 66.79 Neigh | 0.42961 | 0.42961 | 0.42961 | 0.0 | 17.19 Comm | 0.14184 | 0.14184 | 0.14184 | 0.0 | 5.67 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.02 Modify | 0.0015123 | 0.0015123 | 0.0015123 | 0.0 | 0.06 Other | | 0.2567 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 440 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741657 -2222.8865 -2222.8865 -1874.1771 244.08175 -94.2037 -5772.4093 -2222.8865 0 741700 -2223.0027 -2223.0027 34.778312 154.05012 213.4629 -263.17809 -2223.0027 0 741800 -2223.0137 -2223.0137 -85.308048 -151.66957 -64.5395 -39.715072 -2223.0137 0 741900 -2223.0141 -2223.0141 15.674802 -0.54962581 27.058088 20.515945 -2223.0141 0 742000 -2223.0141 -2223.0141 -6.2735496 -19.706449 8.6349359 -7.7491354 -2223.0141 0 742100 -2223.0141 -2223.0141 -3.1667591 -12.912903 -7.0620111 10.474636 -2223.0141 0 742200 -2223.0141 -2223.0141 -0.25907268 0.39881342 -4.210455 3.0344236 -2223.0141 0 742300 -2223.0141 -2223.0141 -0.8673949 1.5582325 -3.3337448 -0.82667232 -2223.0141 0 742400 -2223.0141 -2223.0141 0.065732154 0.11352943 0.043555541 0.040111492 -2223.0141 0 742500 -2223.0141 -2223.0141 0.0025612654 0.0090306359 -0.014945934 0.013599094 -2223.0141 0 742600 -2223.0141 -2223.0141 -0.00067354678 -0.0015746157 -0.0006063732 0.00016034853 -2223.0141 0 742700 -2223.0141 -2223.0141 -1.1368802e-05 -3.6962578e-05 2.5195574e-06 3.3661412e-07 -2223.0141 0 742800 -2223.0141 -2223.0141 1.098698e-07 2.2440543e-07 -1.2286035e-07 2.2806431e-07 -2223.0141 0 742897 -2223.0141 -2223.0141 -7.059994e-09 -5.1065147e-09 -7.9696448e-09 -8.1038225e-09 -2223.0141 0 Loop time of 2.94979 on 1 procs for 1240 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 = -2222.88646196 -2223.01412238 -2223.01412238 Force two-norm initial, final = 19.4513 4.77314e-11 Force max component initial, final = 19.0828 2.67906e-11 Final line search alpha, max atom move = 1 2.67906e-11 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9749 | 1.9749 | 1.9749 | 0.0 | 66.95 Neigh | 0.58449 | 0.58449 | 0.58449 | 0.0 | 19.81 Comm | 0.11036 | 0.11036 | 0.11036 | 0.0 | 3.74 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.01 Modify | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.06 Other | | 0.278 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 472 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742897 -2224.316 -2224.316 -2068.2433 176.5511 -81.285165 -6299.9959 -2224.316 0 742900 -2224.3262 -2224.3262 602.34129 -1228.3317 -732.39822 3767.7538 -2224.3262 0 743000 -2224.4705 -2224.4705 2.7902179 10.603892 -38.756998 36.523759 -2224.4705 0 743100 -2224.4717 -2224.4717 2.7069702 0.18408019 1.9234678 6.0133626 -2224.4717 0 743200 -2224.4717 -2224.4717 -1.516091 -2.0273999 -1.4902229 -1.0306502 -2224.4717 0 743300 -2224.4717 -2224.4717 -0.11569328 0.050491766 -0.18085063 -0.21672096 -2224.4717 0 743400 -2224.4717 -2224.4717 0.42608339 0.46536935 0.33512453 0.47775629 -2224.4717 0 743500 -2224.4717 -2224.4717 0.15030696 0.45973102 -0.24039107 0.23158091 -2224.4717 0 743600 -2224.4717 -2224.4717 -0.084213272 0.031575513 -0.27416424 -0.010051087 -2224.4717 0 743700 -2224.4717 -2224.4717 -0.073666194 0.39114156 0.019669095 -0.63180924 -2224.4717 0 743800 -2224.4717 -2224.4717 -9.4528188e-05 -0.008747889 -0.010686471 0.019150775 -2224.4717 0 743900 -2224.4717 -2224.4717 0.0078008318 0.022311232 -0.043283196 0.044374459 -2224.4717 0 743957 -2224.4717 -2224.4717 -0.00016621414 0.0022343416 -0.022297566 0.019564582 -2224.4717 0 Loop time of 2.34511 on 1 procs for 1060 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 = -2224.31597617 -2224.47173671 -2224.47173671 Force two-norm initial, final = 21.2176 9.85137e-05 Force max component initial, final = 20.8163 7.36396e-05 Final line search alpha, max atom move = 1 7.36396e-05 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6524 | 1.6524 | 1.6524 | 0.0 | 70.46 Neigh | 0.41511 | 0.41511 | 0.41511 | 0.0 | 17.70 Comm | 0.098665 | 0.098665 | 0.098665 | 0.0 | 4.21 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.01 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.06 Other | | 0.1773 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 409 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743957 -2225.8785 -2225.8785 -2206.1391 55.371313 -51.39158 -6622.3969 -2225.8785 0 744000 -2226.0449 -2226.0449 -327.49405 205.59398 -1241.6846 53.608485 -2226.0449 0 744100 -2226.0531 -2226.0531 -32.431998 -40.693869 10.635561 -67.237685 -2226.0531 0 744200 -2226.0537 -2226.0537 -26.128876 0.078426892 -56.478632 -21.986422 -2226.0537 0 744300 -2226.0537 -2226.0537 -1.6012882 -1.9216163 -1.4194189 -1.4628294 -2226.0537 0 744400 -2226.0538 -2226.0538 -0.51357067 -2.8624438 0.85284019 0.46889156 -2226.0538 0 744500 -2226.0538 -2226.0538 0.39884236 0.48267595 0.24445011 0.46940101 -2226.0538 0 744549 -2226.0538 -2226.0538 0.017676543 0.0545074 0.0076903617 -0.0091681324 -2226.0538 0 Loop time of 2.00769 on 1 procs for 592 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 = -2225.87850309 -2226.05375581 -2226.05375581 Force two-norm initial, final = 22.2944 0.000324238 Force max component initial, final = 21.8697 0.000179883 Final line search alpha, max atom move = 1 0.000179883 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2307 | 1.2307 | 1.2307 | 0.0 | 61.30 Neigh | 0.54426 | 0.54426 | 0.54426 | 0.0 | 27.11 Comm | 0.12519 | 0.12519 | 0.12519 | 0.0 | 6.24 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.04 Other | | 0.1064 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 368 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744549 -2227.4964 -2227.4964 -2228.9525 -151.40223 62.531196 -6597.9866 -2227.4964 0 744600 -2227.6623 -2227.6623 19.301467 83.416538 -22.34741 -3.1647259 -2227.6623 0 744700 -2227.6733 -2227.6733 -7.1960002 -4.012079 -17.781089 0.2051672 -2227.6733 0 744800 -2227.6736 -2227.6736 13.326232 4.5832427 6.3825537 29.0129 -2227.6736 0 744900 -2227.6736 -2227.6736 -2.7548454 -3.3816892 -1.3267243 -3.5561227 -2227.6736 0 745000 -2227.6736 -2227.6736 -1.3212896 -1.2819591 -1.6063343 -1.0755753 -2227.6736 0 745100 -2227.6736 -2227.6736 -0.23296178 0.029748347 0.0077378633 -0.73637155 -2227.6736 0 745200 -2227.6736 -2227.6736 0.00016228199 0.0023545325 -0.0010567788 -0.00081090772 -2227.6736 0 745300 -2227.6736 -2227.6736 2.7301317e-06 2.6280952e-06 2.6382216e-06 2.9240782e-06 -2227.6736 0 745370 -2227.6736 -2227.6736 -4.4792617e-08 -5.3468371e-08 -4.8428889e-08 -3.2480591e-08 -2227.6736 0 Loop time of 1.96613 on 1 procs for 821 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.49637787 -2227.67359569 -2227.67359569 Force two-norm initial, final = 22.2183 3.74392e-10 Force max component initial, final = 21.7769 1.76357e-10 Final line search alpha, max atom move = 1 1.76357e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2998 | 1.2998 | 1.2998 | 0.0 | 66.11 Neigh | 0.40932 | 0.40932 | 0.40932 | 0.0 | 20.82 Comm | 0.074239 | 0.074239 | 0.074239 | 0.0 | 3.78 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.02 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.06 Other | | 0.1814 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 368 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745370 -2229.0369 -2229.0369 -2088.3708 -409.5531 202.22657 -6057.786 -2229.0369 0 745400 -2229.1726 -2229.1726 -246.64269 -544.51589 54.000727 -249.41292 -2229.1726 0 745500 -2229.1866 -2229.1866 74.390078 80.857333 121.02789 21.285014 -2229.1866 0 745600 -2229.1882 -2229.1882 11.245623 -3.1181415 -10.264701 47.119712 -2229.1882 0 745700 -2229.1882 -2229.1882 0.31555052 -0.9406131 -0.1374087 2.0246734 -2229.1882 0 745800 -2229.1883 -2229.1883 -2.4586059 -3.2617296 -2.5482309 -1.5658573 -2229.1883 0 745900 -2229.1883 -2229.1883 0.29721416 0.42581723 0.62381942 -0.15799417 -2229.1883 0 746000 -2229.1883 -2229.1883 0.23107665 0.28689666 0.61750026 -0.21116698 -2229.1883 0 746100 -2229.1883 -2229.1883 -0.027978041 0.017751654 -0.01833339 -0.083352387 -2229.1883 0 746199 -2229.1883 -2229.1883 0.0065273114 0.0066434326 0.00078427787 0.012154224 -2229.1883 0 Loop time of 1.70187 on 1 procs for 829 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 = -2229.03693767 -2229.18826368 -2229.18826368 Force two-norm initial, final = 20.4503 0.000118825 Force max component initial, final = 19.983 4.00972e-05 Final line search alpha, max atom move = 1 4.00972e-05 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0724 | 1.0724 | 1.0724 | 0.0 | 63.01 Neigh | 0.40677 | 0.40677 | 0.40677 | 0.0 | 23.90 Comm | 0.07358 | 0.07358 | 0.07358 | 0.0 | 4.32 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.07 Other | | 0.1477 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 407 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746199 -2230.3059 -2230.3059 -1703.8013 -706.12297 423.01238 -4828.2933 -2230.3059 0 746200 -2230.3096 -2230.3096 668.54595 848.19695 1272.9544 -115.51345 -2230.3096 0 746300 -2230.3997 -2230.3997 -53.772863 -94.228854 26.127031 -93.216767 -2230.3997 0 746400 -2230.4012 -2230.4012 -0.53315852 -6.7391753 1.0163049 4.1233948 -2230.4012 0 746500 -2230.4012 -2230.4012 -4.7405942 3.5181988 -12.348423 -5.3915583 -2230.4012 0 746600 -2230.4012 -2230.4012 -0.14561673 0.30142426 -0.15306987 -0.58520459 -2230.4012 0 746700 -2230.4012 -2230.4012 0.2764879 0.069752201 0.10657953 0.65313198 -2230.4012 0 746800 -2230.4012 -2230.4012 0.068543918 0.055238511 0.19770249 -0.047309249 -2230.4012 0 746900 -2230.4012 -2230.4012 0.024665345 0.063336096 -0.0017112265 0.012371166 -2230.4012 0 747000 -2230.4012 -2230.4012 -1.9511524e-06 9.4223336e-05 -1.1223936e-05 -8.8852857e-05 -2230.4012 0 747100 -2230.4012 -2230.4012 7.7930895e-07 -9.8904257e-06 4.6196509e-06 7.6087017e-06 -2230.4012 0 747145 -2230.4012 -2230.4012 1.0237395e-08 7.5913127e-08 -1.9449332e-07 1.4929238e-07 -2230.4012 0 Loop time of 2.43963 on 1 procs for 946 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 = -2230.30589877 -2230.4011916 -2230.4011916 Force two-norm initial, final = 16.4821 1.62197e-09 Force max component initial, final = 15.9194 6.40999e-10 Final line search alpha, max atom move = 1 6.40999e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8183 | 1.8183 | 1.8183 | 0.0 | 74.53 Neigh | 0.31361 | 0.31361 | 0.31361 | 0.0 | 12.85 Comm | 0.072727 | 0.072727 | 0.072727 | 0.0 | 2.98 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0015566 | 0.0015566 | 0.0015566 | 0.0 | 0.06 Other | | 0.2331 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 316 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747145 -2231.0828 -2231.0828 -1026.7357 -951.78406 733.96674 -2862.3899 -2231.0828 0 747200 -2231.1136 -2231.1136 10.713252 15.292665 33.534453 -16.687361 -2231.1136 0 747300 -2231.1158 -2231.1158 21.801966 3.5973398 34.544548 27.26401 -2231.1158 0 747400 -2231.1159 -2231.1159 22.279746 27.454088 23.851781 15.533369 -2231.1159 0 747500 -2231.1159 -2231.1159 1.2802131 0.74510311 -2.0026874 5.0982234 -2231.1159 0 747600 -2231.1159 -2231.1159 -0.44333513 -0.45977991 -0.29313977 -0.57708571 -2231.1159 0 747700 -2231.1159 -2231.1159 -0.080330807 -0.14081751 -0.087294381 -0.01288053 -2231.1159 0 747777 -2231.1159 -2231.1159 0.092842723 0.14666328 0.041152035 0.090712855 -2231.1159 0 Loop time of 2.6683 on 1 procs for 632 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 = -2231.0828416 -2231.11587737 -2231.11587737 Force two-norm initial, final = 10.4222 0.00068099 Force max component initial, final = 9.43411 0.000483309 Final line search alpha, max atom move = 1 0.000483309 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.623 | 1.623 | 1.623 | 0.0 | 60.83 Neigh | 0.8023 | 0.8023 | 0.8023 | 0.0 | 30.07 Comm | 0.07647 | 0.07647 | 0.07647 | 0.0 | 2.87 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.03 Other | | 0.1654 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 358 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747777 -2231.2382 -2231.2382 -185.12725 -1156.0081 1047.5571 -446.93081 -2231.2382 0 747800 -2231.2394 -2231.2394 14.295465 38.561046 19.852553 -15.527203 -2231.2394 0 747900 -2231.2395 -2231.2395 -4.347056 -0.33942441 -8.7626256 -3.9391181 -2231.2395 0 748000 -2231.2395 -2231.2395 0.311056 -1.0057334 0.60917436 1.3297271 -2231.2395 0 748100 -2231.2395 -2231.2395 0.2310153 0.21793991 0.38170066 0.09340532 -2231.2395 0 748200 -2231.2395 -2231.2395 -0.021463485 -0.013070547 -0.0037290235 -0.047590884 -2231.2395 0 748300 -2231.2395 -2231.2395 0.023430163 -0.0056111969 0.024668971 0.051232715 -2231.2395 0 748400 -2231.2395 -2231.2395 0.0031064052 -0.0064185734 0.00035046244 0.015387327 -2231.2395 0 748500 -2231.2395 -2231.2395 -0.00048018938 -0.0053886221 0.0051014592 -0.0011534052 -2231.2395 0 748600 -2231.2395 -2231.2395 -4.2621532e-06 -1.3147528e-05 3.0023609e-05 -2.966254e-05 -2231.2395 0 748654 -2231.2395 -2231.2395 -7.0627689e-08 -5.0690396e-08 -5.782505e-08 -1.0336762e-07 -2231.2395 0 Loop time of 2.9314 on 1 procs for 877 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 = -2231.2381518 -2231.23951558 -2231.23951558 Force two-norm initial, final = 5.35735 1.78629e-09 Force max component initial, final = 3.80925 3.40615e-10 Final line search alpha, max atom move = 1 3.40615e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2195 | 2.2195 | 2.2195 | 0.0 | 75.71 Neigh | 0.28337 | 0.28337 | 0.28337 | 0.0 | 9.67 Comm | 0.12931 | 0.12931 | 0.12931 | 0.0 | 4.41 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.04 Other | | 0.2977 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 160 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748654 -2230.8198 -2230.8198 579.09162 -1274.1536 1232.0219 1779.4066 -2230.8198 0 748700 -2230.8316 -2230.8316 -42.079673 -28.338953 -12.650734 -85.24933 -2230.8316 0 748800 -2230.8322 -2230.8322 1.0115827 22.251515 -4.4881766 -14.728591 -2230.8322 0 748900 -2230.8323 -2230.8323 -10.346464 -8.7679275 -10.402041 -11.869424 -2230.8323 0 749000 -2230.8323 -2230.8323 0.40701309 -2.6376796 1.9656353 1.8930836 -2230.8323 0 749100 -2230.8323 -2230.8323 -0.02137207 0.016924374 -0.026552959 -0.054487623 -2230.8323 0 749200 -2230.8323 -2230.8323 0.03796947 0.018179984 0.041587309 0.054141118 -2230.8323 0 749300 -2230.8323 -2230.8323 0.03298421 0.053523904 0.046925552 -0.0014968258 -2230.8323 0 749400 -2230.8323 -2230.8323 0.0013853696 -0.0068628431 0.020737835 -0.0097188827 -2230.8323 0 749500 -2230.8323 -2230.8323 0.002840748 0.0052075736 0.0091724232 -0.005857753 -2230.8323 0 749600 -2230.8323 -2230.8323 0.0062375647 0.0071505238 0.0075806421 0.0039815282 -2230.8323 0 749700 -2230.8323 -2230.8323 2.0353294e-05 -7.0947348e-05 -5.7005345e-05 0.00018901257 -2230.8323 0 749719 -2230.8323 -2230.8323 4.0447155e-05 3.3089756e-05 4.194005e-05 4.6311659e-05 -2230.8323 0 Loop time of 3.86803 on 1 procs for 1065 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 = -2230.81975347 -2230.83234506 -2230.83234506 Force two-norm initial, final = 8.36991 7.27328e-07 Force max component initial, final = 5.86324 1.52592e-07 Final line search alpha, max atom move = 1 1.52592e-07 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7875 | 2.7875 | 2.7875 | 0.0 | 72.06 Neigh | 0.62296 | 0.62296 | 0.62296 | 0.0 | 16.11 Comm | 0.11125 | 0.11125 | 0.11125 | 0.0 | 2.88 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.01 Modify | 0.0014913 | 0.0014913 | 0.0014913 | 0.0 | 0.04 Other | | 0.3444 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 306 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749719 -2230.025 -2230.025 1175.5407 -1187.079 1318.3254 3395.3757 -2230.025 0 749800 -2230.0665 -2230.0665 11.381625 13.653723 41.861519 -21.370369 -2230.0665 0 749900 -2230.067 -2230.067 3.1485246 3.4941927 2.4029626 3.5484185 -2230.067 0 750000 -2230.067 -2230.067 -0.85722287 2.1439671 -1.6232327 -3.0924031 -2230.067 0 750100 -2230.067 -2230.067 0.39669416 0.83782643 0.50699875 -0.1547427 -2230.067 0 750200 -2230.067 -2230.067 0.59529204 0.76474124 0.84420365 0.17693123 -2230.067 0 750300 -2230.067 -2230.067 0.33423643 0.15334776 0.64714709 0.20221444 -2230.067 0 750400 -2230.067 -2230.067 0.21900696 0.26510487 0.15891517 0.23300083 -2230.067 0 750500 -2230.067 -2230.067 0.048964955 -0.04266779 0.0022025711 0.18736008 -2230.067 0 750600 -2230.067 -2230.067 0.064647815 -0.07459191 0.18203858 0.086496774 -2230.067 0 750684 -2230.067 -2230.067 0.00085337905 0.0034449838 0.00039000896 -0.0012748557 -2230.067 0 Loop time of 3.16838 on 1 procs for 965 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 = -2230.02499193 -2230.06704414 -2230.06704414 Force two-norm initial, final = 12.8478 1.75603e-05 Force max component initial, final = 11.1892 1.13575e-05 Final line search alpha, max atom move = 1 1.13575e-05 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8442 | 1.8442 | 1.8442 | 0.0 | 58.20 Neigh | 0.88658 | 0.88658 | 0.88658 | 0.0 | 27.98 Comm | 0.10757 | 0.10757 | 0.10757 | 0.0 | 3.40 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.04 Other | | 0.3284 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 366 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750684 -2229.0749 -2229.0749 1506.3171 -1068.5709 1271.4776 4316.0447 -2229.0749 0 750700 -2229.1255 -2229.1255 -308.58079 -351.53595 -5.9125648 -568.29387 -2229.1255 0 750800 -2229.1376 -2229.1376 -41.841073 48.067925 -102.71572 -70.875422 -2229.1376 0 750900 -2229.1378 -2229.1378 -16.827669 1.650946 -14.947038 -37.186917 -2229.1378 0 751000 -2229.1378 -2229.1378 0.67948656 1.2122727 4.2595595 -3.4333725 -2229.1378 0 751100 -2229.1378 -2229.1378 4.1153795 -1.73051 6.5660205 7.510628 -2229.1378 0 751200 -2229.1378 -2229.1378 0.25252164 -1.126752 0.26793886 1.6163781 -2229.1378 0 751270 -2229.1378 -2229.1378 -0.11559811 -0.31458546 -0.26605707 0.23384821 -2229.1378 0 Loop time of 2.45492 on 1 procs for 586 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 = -2229.07486685 -2229.13779081 -2229.13779081 Force two-norm initial, final = 15.5243 0.00161725 Force max component initial, final = 14.2264 0.0010374 Final line search alpha, max atom move = 1 0.0010374 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5438 | 1.5438 | 1.5438 | 0.0 | 62.89 Neigh | 0.57682 | 0.57682 | 0.57682 | 0.0 | 23.50 Comm | 0.14584 | 0.14584 | 0.14584 | 0.0 | 5.94 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.04 Other | | 0.1873 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 314 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751270 -2228.1287 -2228.1287 1527.0546 -934.27149 1125.0872 4390.3481 -2228.1287 0 751300 -2228.1853 -2228.1853 -1042.5047 -402.6446 -690.72109 -2034.1483 -2228.1853 0 751400 -2228.1938 -2228.1938 13.446875 24.766958 -88.324771 103.89844 -2228.1938 0 751500 -2228.194 -2228.194 0.54481712 -0.95894721 2.3591691 0.2342295 -2228.194 0 751600 -2228.1941 -2228.1941 -0.48514597 0.69112905 -1.0099213 -1.1366456 -2228.1941 0 751700 -2228.1941 -2228.1941 0.45491072 0.58030568 0.92818678 -0.14376029 -2228.1941 0 751800 -2228.1941 -2228.1941 0.021053636 0.10544402 -0.12761237 0.085329259 -2228.1941 0 751900 -2228.1941 -2228.1941 -0.14166029 -0.60643946 0.020292693 0.16116589 -2228.1941 0 752000 -2228.1941 -2228.1941 0.030213142 0.10552862 0.012472882 -0.027362082 -2228.1941 0 752100 -2228.1941 -2228.1941 -0.00081712757 0.055248367 -0.016252691 -0.041447058 -2228.1941 0 752200 -2228.1941 -2228.1941 0.059138396 0.10642811 -0.02598176 0.096968838 -2228.1941 0 752283 -2228.1941 -2228.1941 -0.00038648574 -0.0096181478 0.0048124162 0.0036462743 -2228.1941 0 Loop time of 3.90048 on 1 procs for 1013 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 = -2228.12869955 -2228.19405762 -2228.19405762 Force two-norm initial, final = 15.5486 5.43735e-05 Force max component initial, final = 14.4755 3.1726e-05 Final line search alpha, max atom move = 1 3.1726e-05 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6464 | 2.6464 | 2.6464 | 0.0 | 67.85 Neigh | 0.651 | 0.651 | 0.651 | 0.0 | 16.69 Comm | 0.17822 | 0.17822 | 0.17822 | 0.0 | 4.57 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.01 Modify | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 0.04 Other | | 0.423 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 Neighbor list builds = 368 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752283 -2227.2798 -2227.2798 1388.8289 -787.30087 944.2244 4009.5633 -2227.2798 0 752300 -2227.3251 -2227.3251 594.16071 466.58871 1901.753 -585.85957 -2227.3251 0 752400 -2227.3338 -2227.3338 -7.668959 -23.195696 -25.273289 25.462108 -2227.3338 0 752500 -2227.3339 -2227.3339 0.07725233 1.0502081 -0.83136027 0.012909137 -2227.3339 0 752600 -2227.3339 -2227.3339 5.0957797 -0.92102037 7.9079195 8.30044 -2227.3339 0 752700 -2227.3339 -2227.3339 -0.061622318 0.079315308 -0.14553516 -0.1186471 -2227.3339 0 752713 -2227.3339 -2227.3339 0.0083598444 0.013717481 -0.013721388 0.02508344 -2227.3339 0 Loop time of 1.98672 on 1 procs for 430 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 = -2227.27981964 -2227.33388986 -2227.33388986 Force two-norm initial, final = 14.0978 0.000330284 Force max component initial, final = 13.2241 8.27253e-05 Final line search alpha, max atom move = 1 8.27253e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0688 | 1.0688 | 1.0688 | 0.0 | 53.80 Neigh | 0.58385 | 0.58385 | 0.58385 | 0.0 | 29.39 Comm | 0.12807 | 0.12807 | 0.12807 | 0.0 | 6.45 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.04 Other | | 0.2051 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48334 ave 48334 max 48334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48334 Ave neighs/atom = 416.672 Neighbor list builds = 283 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752713 -2226.5737 -2226.5737 1186.3742 -603.66323 762.59115 3400.1948 -2226.5737 0 752800 -2226.6116 -2226.6116 76.640161 105.92809 15.747269 108.24513 -2226.6116 0 752900 -2226.6122 -2226.6122 1.4869675 -1.3954544 4.1530658 1.7032912 -2226.6122 0 753000 -2226.6122 -2226.6122 3.499049 7.1035309 1.0027815 2.3908347 -2226.6122 0 753100 -2226.6122 -2226.6122 0.57256821 1.3751777 1.4738997 -1.1313728 -2226.6122 0 753200 -2226.6122 -2226.6122 -0.093636405 -0.049199488 -0.14353246 -0.088177272 -2226.6122 0 753300 -2226.6122 -2226.6122 0.095124705 0.29981499 -0.27965448 0.2652136 -2226.6122 0 753400 -2226.6122 -2226.6122 0.15606679 0.011219686 0.30008685 0.15689385 -2226.6122 0 753457 -2226.6122 -2226.6122 0.010046424 -0.0058650106 0.022088736 0.013915546 -2226.6122 0 Loop time of 2.96558 on 1 procs for 744 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 = -2226.57371137 -2226.61223955 -2226.61223955 Force two-norm initial, final = 11.8878 0.000143215 Force max component initial, final = 11.2175 7.28876e-05 Final line search alpha, max atom move = 1 7.28876e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.862 | 1.862 | 1.862 | 0.0 | 62.79 Neigh | 0.7077 | 0.7077 | 0.7077 | 0.0 | 23.86 Comm | 0.14317 | 0.14317 | 0.14317 | 0.0 | 4.83 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.04 Other | | 0.2513 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 322 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753457 -2226.0365 -2226.0365 915.07 -449.12383 571.08044 2623.2534 -2226.0365 0 753500 -2226.058 -2226.058 -24.926884 37.093155 -108.83166 -3.0421415 -2226.058 0 753600 -2226.0592 -2226.0592 -21.990535 -92.694621 -26.39399 53.117006 -2226.0592 0 753700 -2226.0594 -2226.0594 -16.695259 -10.734025 -23.795058 -15.556693 -2226.0594 0 753800 -2226.0594 -2226.0594 1.2681211 1.2451387 1.0292396 1.5299851 -2226.0594 0 753900 -2226.0594 -2226.0594 -1.0617825 -0.96161832 -1.6453003 -0.57842887 -2226.0594 0 754000 -2226.0594 -2226.0594 -0.22335564 -0.18024702 -0.29506214 -0.19475776 -2226.0594 0 754100 -2226.0594 -2226.0594 0.00032123875 0.0042023296 0.0017566865 -0.0049952998 -2226.0594 0 754200 -2226.0594 -2226.0594 1.9200518e-06 2.5089066e-06 1.5194058e-06 1.731843e-06 -2226.0594 0 754265 -2226.0594 -2226.0594 3.350026e-09 4.7786284e-08 -2.9313833e-09 -3.4804823e-08 -2226.0594 0 Loop time of 3.1879 on 1 procs for 808 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 = -2226.03650697 -2226.05937207 -2226.05937207 Force two-norm initial, final = 9.14853 4.02039e-10 Force max component initial, final = 8.65641 1.57726e-10 Final line search alpha, max atom move = 1 1.57726e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0819 | 2.0819 | 2.0819 | 0.0 | 65.31 Neigh | 0.67557 | 0.67557 | 0.67557 | 0.0 | 21.19 Comm | 0.20438 | 0.20438 | 0.20438 | 0.0 | 6.41 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 0.04 Other | | 0.2245 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 308 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754265 -2225.6788 -2225.6788 593.59897 -326.15233 371.39686 1735.5524 -2225.6788 0 754300 -2225.6882 -2225.6882 124.72801 -46.556354 37.041374 383.699 -2225.6882 0 754400 -2225.689 -2225.689 -2.4574027 -1.2533782 23.569867 -29.688697 -2225.689 0 754500 -2225.689 -2225.689 -0.87542562 -2.2487764 0.5785056 -0.95600609 -2225.689 0 754600 -2225.6891 -2225.6891 0.51151991 -0.026146525 1.0945285 0.46617776 -2225.6891 0 754700 -2225.6891 -2225.6891 -0.33251054 -0.62745896 0.072278001 -0.44235065 -2225.6891 0 754757 -2225.6891 -2225.6891 0.059404617 0.12480228 0.019740618 0.033670949 -2225.6891 0 Loop time of 2.12383 on 1 procs for 492 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 = -2225.67881073 -2225.68905133 -2225.68905133 Force two-norm initial, final = 6.0665 0.000519728 Force max component initial, final = 5.72822 0.000411977 Final line search alpha, max atom move = 1 0.000411977 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2475 | 1.2475 | 1.2475 | 0.0 | 58.74 Neigh | 0.54706 | 0.54706 | 0.54706 | 0.0 | 25.76 Comm | 0.12899 | 0.12899 | 0.12899 | 0.0 | 6.07 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.04 Other | | 0.1993 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 280 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754757 -2225.5052 -2225.5052 298.26378 -137.66912 176.15356 856.30691 -2225.5052 0 754800 -2225.5075 -2225.5075 -46.244412 155.31853 -178.66538 -115.38639 -2225.5075 0 754900 -2225.5077 -2225.5077 -11.48501 7.2627853 -36.56031 -5.1575065 -2225.5077 0 755000 -2225.5077 -2225.5077 4.3905979 1.0065273 2.3500759 9.8151906 -2225.5077 0 755100 -2225.5077 -2225.5077 -0.74695919 -0.67232725 -1.0356631 -0.53288724 -2225.5077 0 755200 -2225.5077 -2225.5077 0.047561905 0.022002679 0.058754469 0.061928568 -2225.5077 0 755253 -2225.5077 -2225.5077 -0.084960411 -0.13450613 -0.070181759 -0.050193347 -2225.5077 0 Loop time of 1.95712 on 1 procs for 496 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 = -2225.50519736 -2225.50770778 -2225.50770778 Force two-norm initial, final = 2.97541 0.000628533 Force max component initial, final = 2.82662 0.000444031 Final line search alpha, max atom move = 1 0.000444031 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2603 | 1.2603 | 1.2603 | 0.0 | 64.40 Neigh | 0.43309 | 0.43309 | 0.43309 | 0.0 | 22.13 Comm | 0.091289 | 0.091289 | 0.091289 | 0.0 | 4.66 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.04 Other | | 0.1714 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 206 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755253 -2225.5159 -2225.5159 -10.655473 5.0048838 -5.7125065 -31.258797 -2225.5159 0 755300 -2225.5159 -2225.5159 -1.1669835 0.44039092 -2.6855951 -1.2557464 -2225.5159 0 755400 -2225.5159 -2225.5159 0.11262504 0.13126164 0.18346643 0.023147059 -2225.5159 0 755500 -2225.5159 -2225.5159 0.11530851 0.0008579928 0.1889571 0.15611044 -2225.5159 0 755529 -2225.5159 -2225.5159 -0.017531059 0.019546661 -0.059424146 -0.012715692 -2225.5159 0 Loop time of 0.931143 on 1 procs for 276 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 = -2225.51591246 -2225.51591551 -2225.51591551 Force two-norm initial, final = 0.107799 0.000223343 Force max component initial, final = 0.10319 0.000196168 Final line search alpha, max atom move = 1 0.000196168 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72225 | 0.72225 | 0.72225 | 0.0 | 77.57 Neigh | 0.082327 | 0.082327 | 0.082327 | 0.0 | 8.84 Comm | 0.020116 | 0.020116 | 0.020116 | 0.0 | 2.16 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.05 Other | | 0.1059 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755529 -2225.7115 -2225.7115 -317.5283 148.19128 -187.58042 -913.19576 -2225.7115 0 755600 -2225.7143 -2225.7143 -8.1150602 -7.5250634 4.8084826 -21.6286 -2225.7143 0 755700 -2225.7144 -2225.7144 13.337862 15.899901 9.2497827 14.863902 -2225.7144 0 755800 -2225.7144 -2225.7144 -0.29613897 0.85998097 -0.37608026 -1.3723176 -2225.7144 0 755900 -2225.7144 -2225.7144 -0.076159119 0.27391326 -0.47172057 -0.030670041 -2225.7144 0 756000 -2225.7144 -2225.7144 0.13826203 0.11816703 0.21027235 0.0863467 -2225.7144 0 756100 -2225.7144 -2225.7144 0.13517793 0.18252603 0.16668048 0.056327296 -2225.7144 0 756200 -2225.7144 -2225.7144 0.0061147143 -0.20327655 0.012670209 0.20895048 -2225.7144 0 756300 -2225.7144 -2225.7144 0.032661489 0.022971213 0.019964798 0.055048457 -2225.7144 0 756400 -2225.7144 -2225.7144 0.0042247884 -0.0052137018 0.011924618 0.0059634488 -2225.7144 0 756459 -2225.7144 -2225.7144 -0.019137636 -0.085747177 -0.014126267 0.042460536 -2225.7144 0 Loop time of 3.33163 on 1 procs for 930 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 = -2225.71150744 -2225.71435858 -2225.71435858 Force two-norm initial, final = 3.17086 0.000339644 Force max component initial, final = 3.0146 0.000283041 Final line search alpha, max atom move = 1 0.000283041 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4187 | 2.4187 | 2.4187 | 0.0 | 72.60 Neigh | 0.45156 | 0.45156 | 0.45156 | 0.0 | 13.55 Comm | 0.10789 | 0.10789 | 0.10789 | 0.0 | 3.24 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 0.05 Other | | 0.3516 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 202 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756459 -2226.0911 -2226.0911 -557.63629 327.47261 -319.6049 -1680.7766 -2226.0911 0 756500 -2226.1008 -2226.1008 -259.64176 -94.445746 -359.52212 -324.9574 -2226.1008 0 756600 -2226.1014 -2226.1014 -7.1466281 -14.998529 41.264005 -47.705361 -2226.1014 0 756700 -2226.1015 -2226.1015 -2.6222366 -2.1708135 -2.2744256 -3.4214707 -2226.1015 0 756800 -2226.1015 -2226.1015 -1.2524373 -2.3159508 -0.45751438 -0.98384682 -2226.1015 0 756900 -2226.1015 -2226.1015 0.10242507 0.16365692 -0.12426792 0.26788623 -2226.1015 0 757000 -2226.1015 -2226.1015 0.085112931 0.41641282 -0.052539534 -0.1085345 -2226.1015 0 757100 -2226.1015 -2226.1015 0.2110534 0.15285036 0.30792369 0.17238616 -2226.1015 0 757200 -2226.1015 -2226.1015 -0.12079109 -0.1277928 -0.093677258 -0.1409032 -2226.1015 0 757300 -2226.1015 -2226.1015 0.00035096472 0.00032865092 0.00019430331 0.00052993994 -2226.1015 0 757400 -2226.1015 -2226.1015 -0.00092635226 7.6846107e-05 -0.0014920674 -0.0013638355 -2226.1015 0 757500 -2226.1015 -2226.1015 1.6281907e-05 1.6844285e-05 1.3614081e-05 1.8387356e-05 -2226.1015 0 757600 -2226.1015 -2226.1015 -2.7427954e-08 -3.3220001e-08 -1.7080419e-08 -3.1983443e-08 -2226.1015 0 757663 -2226.1015 -2226.1015 9.9100937e-08 1.4622202e-07 6.2409654e-08 8.8671136e-08 -2226.1015 0 Loop time of 4.32413 on 1 procs for 1204 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 = -2226.09106793 -2226.10148564 -2226.10148564 Force two-norm initial, final = 5.85905 6.02928e-10 Force max component initial, final = 5.54811 4.82592e-10 Final line search alpha, max atom move = 1 4.82592e-10 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1279 | 3.1279 | 3.1279 | 0.0 | 72.34 Neigh | 0.61714 | 0.61714 | 0.61714 | 0.0 | 14.27 Comm | 0.16174 | 0.16174 | 0.16174 | 0.0 | 3.74 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.01 Modify | 0.0020447 | 0.0020447 | 0.0020447 | 0.0 | 0.05 Other | | 0.4149 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 262 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757663 -2226.6484 -2226.6484 -854.02312 433.57703 -524.57796 -2471.0684 -2226.6484 0 757700 -2226.6685 -2226.6685 293.2646 -296.37663 502.45774 673.71269 -2226.6685 0 757800 -2226.6708 -2226.6708 60.376865 42.526503 60.810042 77.794049 -2226.6708 0 757900 -2226.6709 -2226.6709 0.8364907 -0.089753991 4.9618955 -2.3626694 -2226.6709 0 758000 -2226.6709 -2226.6709 -0.54699721 -1.6857145 0.6367353 -0.5920124 -2226.6709 0 758100 -2226.6709 -2226.6709 0.070801042 -0.036149881 -0.57278536 0.82133837 -2226.6709 0 758200 -2226.6709 -2226.6709 -2.1206983 -1.7256229 -4.0189647 -0.61750736 -2226.6709 0 758300 -2226.6709 -2226.6709 -0.021551612 -0.037752318 -0.023250039 -0.0036524804 -2226.6709 0 758400 -2226.6709 -2226.6709 -4.040734e-06 -0.00031430424 -0.00039122535 0.00069340739 -2226.6709 0 758500 -2226.6709 -2226.6709 -5.0717612e-08 -2.3387023e-07 2.0967575e-07 -1.2795836e-07 -2226.6709 0 758501 -2226.6709 -2226.6709 2.132966e-08 1.5362569e-07 -2.1649929e-07 1.2686259e-07 -2226.6709 0 Loop time of 3.1133 on 1 procs for 838 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.6484135 -2226.6709254 -2226.6709254 Force two-norm initial, final = 8.61612 1.41695e-09 Force max component initial, final = 8.15575 7.14432e-10 Final line search alpha, max atom move = 1 7.14432e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0417 | 2.0417 | 2.0417 | 0.0 | 65.58 Neigh | 0.68431 | 0.68431 | 0.68431 | 0.0 | 21.98 Comm | 0.133 | 0.133 | 0.133 | 0.0 | 4.27 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.017449 | 0.017449 | 0.017449 | 0.0 | 0.56 Other | | 0.2365 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 352 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758501 -2227.3694 -2227.3694 -1101.4924 570.76743 -717.91168 -3157.3328 -2227.3694 0 758600 -2227.4061 -2227.4061 -27.7109 -23.848217 15.373039 -74.657523 -2227.4061 0 758700 -2227.4066 -2227.4066 -3.7567432 -7.2861544 -1.2292395 -2.7548357 -2227.4066 0 758800 -2227.4066 -2227.4066 -5.5332719 -8.7449711 -3.4292077 -4.425637 -2227.4066 0 758900 -2227.4066 -2227.4066 0.36405113 0.39213104 0.38987831 0.31014403 -2227.4066 0 759000 -2227.4066 -2227.4066 -0.019548883 -0.045113377 -0.0090703582 -0.0044629142 -2227.4066 0 759040 -2227.4066 -2227.4066 -0.0032000691 0.0064344267 -0.013534809 -0.0024998249 -2227.4066 0 Loop time of 2.42408 on 1 procs for 539 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 = -2227.36941814 -2227.40662999 -2227.40662999 Force two-norm initial, final = 11.0486 0.000122287 Force max component initial, final = 10.4187 4.46533e-05 Final line search alpha, max atom move = 1 4.46533e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3872 | 1.3872 | 1.3872 | 0.0 | 57.23 Neigh | 0.67702 | 0.67702 | 0.67702 | 0.0 | 27.93 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 4.65 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.04 Other | | 0.2461 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 323 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759040 -2228.2271 -2228.2271 -1275.146 680.05104 -864.31038 -3641.1786 -2228.2271 0 759100 -2228.2767 -2228.2767 72.131448 -105.31838 109.20544 212.50729 -2228.2767 0 759200 -2228.2784 -2228.2784 -13.168578 4.2041798 34.829077 -78.53899 -2228.2784 0 759300 -2228.2784 -2228.2784 -2.7126635 -0.40796432 -3.033148 -4.6968781 -2228.2784 0 759400 -2228.2784 -2228.2784 -3.5674188 -3.2361806 -3.1686366 -4.2974393 -2228.2784 0 759500 -2228.2784 -2228.2784 0.084284244 0.13994611 0.11125264 0.0016539819 -2228.2784 0 759592 -2228.2784 -2228.2784 -0.030938991 -0.051130119 0.018406576 -0.060093432 -2228.2784 0 Loop time of 2.46461 on 1 procs for 552 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 = -2228.22709697 -2228.2784486 -2228.2784486 Force two-norm initial, final = 12.7845 0.000271944 Force max component initial, final = 12.0123 0.000198257 Final line search alpha, max atom move = 1 0.000198257 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4351 | 1.4351 | 1.4351 | 0.0 | 58.23 Neigh | 0.7296 | 0.7296 | 0.7296 | 0.0 | 29.60 Comm | 0.10982 | 0.10982 | 0.10982 | 0.0 | 4.46 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.04 Other | | 0.1888 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 316 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759592 -2229.1691 -2229.1691 -1357.4096 834.69246 -999.5689 -3907.3524 -2229.1691 0 759600 -2229.2087 -2229.2087 136.46635 102.03556 54.75785 252.60563 -2229.2087 0 759700 -2229.2289 -2229.2289 -18.605189 -20.36361 -2.6799011 -32.772058 -2229.2289 0 759800 -2229.2292 -2229.2292 6.7919031 -0.49867552 -0.14108184 21.015467 -2229.2292 0 759900 -2229.2292 -2229.2292 -1.8889785 -3.1244496 -1.1504655 -1.3920204 -2229.2292 0 760000 -2229.2292 -2229.2292 2.8003536 3.0629507 2.6318147 2.7062953 -2229.2292 0 760100 -2229.2292 -2229.2292 -5.7929534 -9.6532729 -3.5739123 -4.1516749 -2229.2292 0 760200 -2229.2292 -2229.2292 0.38685095 0.18264707 0.82199692 0.15590887 -2229.2292 0 760300 -2229.2292 -2229.2292 0.0029080097 0.0056525544 0.0029225185 0.0001489562 -2229.2292 0 760320 -2229.2292 -2229.2292 -3.6830161e-05 -2.2738867e-05 -2.4707593e-05 -6.3044024e-05 -2229.2292 0 Loop time of 3.24116 on 1 procs for 728 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 = -2229.16909904 -2229.22923295 -2229.22923295 Force two-norm initial, final = 13.8379 3.65873e-07 Force max component initial, final = 12.8867 2.07935e-07 Final line search alpha, max atom move = 1 2.07935e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8637 | 1.8637 | 1.8637 | 0.0 | 57.50 Neigh | 0.96323 | 0.96323 | 0.96323 | 0.0 | 29.72 Comm | 0.16211 | 0.16211 | 0.16211 | 0.0 | 5.00 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 0.04 Other | | 0.2504 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 420 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760320 -2230.0998 -2230.0998 -1283.6509 984.96355 -1113.5674 -3722.3489 -2230.0998 0 760400 -2230.155 -2230.155 -9.2790191 22.976587 -76.569307 25.755662 -2230.155 0 760500 -2230.1562 -2230.1562 -55.041299 -60.935837 -23.280389 -80.907671 -2230.1562 0 760600 -2230.1564 -2230.1564 4.1393331 -5.7149352 5.4151404 12.717794 -2230.1564 0 760700 -2230.1564 -2230.1564 -0.25811061 -0.622574 -0.29960071 0.14784286 -2230.1564 0 760800 -2230.1564 -2230.1564 -0.02756524 -3.4812774 3.3422878 0.056293895 -2230.1564 0 760900 -2230.1564 -2230.1564 0.025076584 0.057004871 -0.054332539 0.072557422 -2230.1564 0 761000 -2230.1564 -2230.1564 0.026655523 0.040940775 -0.019193472 0.058219268 -2230.1564 0 761097 -2230.1564 -2230.1564 -1.5610934e-08 -1.2946707e-05 1.8763115e-05 -5.8632406e-06 -2230.1564 0 Loop time of 3.22818 on 1 procs for 777 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 = -2230.09976659 -2230.15637483 -2230.15637483 Force two-norm initial, final = 13.4635 8.38411e-08 Force max component initial, final = 12.2728 6.18521e-08 Final line search alpha, max atom move = 1 6.18521e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0551 | 2.0551 | 2.0551 | 0.0 | 63.66 Neigh | 0.68989 | 0.68989 | 0.68989 | 0.0 | 21.37 Comm | 0.13294 | 0.13294 | 0.13294 | 0.0 | 4.12 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.04 Other | | 0.3487 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 348 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761097 -2230.8687 -2230.8687 -1051.5085 1073.87 -1189.3879 -3039.0076 -2230.8687 0 761100 -2230.8716 -2230.8716 240.50499 -890.43147 797.13991 814.80655 -2230.8716 0 761200 -2230.906 -2230.906 7.7069657 0.52764097 15.400386 7.1928706 -2230.906 0 761300 -2230.9065 -2230.9065 -0.16567038 3.6501058 -3.989313 -0.15780388 -2230.9065 0 761400 -2230.9065 -2230.9065 -2.9672038 -4.9603277 -0.89382601 -3.0474578 -2230.9065 0 761500 -2230.9065 -2230.9065 -0.10889425 0.03899836 -0.37372673 0.0080456311 -2230.9065 0 761600 -2230.9065 -2230.9065 -0.37348782 0.64280161 1.3327117 -3.0959768 -2230.9065 0 761678 -2230.9065 -2230.9065 -0.00074382453 -0.022731808 0.013517945 0.0069823893 -2230.9065 0 Loop time of 2.64302 on 1 procs for 581 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 = -2230.8687341 -2230.90649403 -2230.90649403 Force two-norm initial, final = 11.5184 0.000110999 Force max component initial, final = 10.0169 7.48951e-05 Final line search alpha, max atom move = 1 7.48951e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4711 | 1.4711 | 1.4711 | 0.0 | 55.66 Neigh | 0.77571 | 0.77571 | 0.77571 | 0.0 | 29.35 Comm | 0.11464 | 0.11464 | 0.11464 | 0.0 | 4.34 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.04 Other | | 0.2803 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 373 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761678 -2231.2739 -2231.2739 -531.29703 1160.8376 -1161.589 -1593.1397 -2231.2739 0 761700 -2231.2832 -2231.2832 14.503494 -24.393725 89.322013 -21.417807 -2231.2832 0 761800 -2231.2845 -2231.2845 -13.330108 -61.421297 33.011012 -11.580039 -2231.2845 0 761900 -2231.2845 -2231.2845 0.57917558 0.45593853 0.17250772 1.1090805 -2231.2845 0 762000 -2231.2845 -2231.2845 -0.29296614 -2.4463282 0.54738208 1.0200476 -2231.2845 0 762100 -2231.2845 -2231.2845 0.68561748 1.016595 0.26525114 0.7750063 -2231.2845 0 762200 -2231.2845 -2231.2845 -0.03670714 -0.53107443 0.25383168 0.16712133 -2231.2845 0 762285 -2231.2845 -2231.2845 0.016667929 -0.0029984626 0.01872419 0.034278059 -2231.2845 0 Loop time of 2.37673 on 1 procs for 607 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 = -2231.27386773 -2231.28453313 -2231.28453313 Force two-norm initial, final = 7.62024 0.000142614 Force max component initial, final = 5.25002 0.000112964 Final line search alpha, max atom move = 1 0.000112964 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5481 | 1.5481 | 1.5481 | 0.0 | 65.13 Neigh | 0.52065 | 0.52065 | 0.52065 | 0.0 | 21.91 Comm | 0.10949 | 0.10949 | 0.10949 | 0.0 | 4.61 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.04 Other | | 0.1972 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 244 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762285 -2231.1188 -2231.1188 263.67125 1165.3762 -1018.1052 643.74271 -2231.1188 0 762300 -2231.1206 -2231.1206 -165.16067 -289.05423 -196.36188 -10.065889 -2231.1206 0 762400 -2231.1208 -2231.1208 -11.875493 -26.189297 -8.2183168 -1.2188647 -2231.1208 0 762500 -2231.1209 -2231.1209 0.16091558 1.6026365 -0.37026134 -0.7496284 -2231.1209 0 762600 -2231.1209 -2231.1209 0.094027571 0.041582318 0.065861054 0.17463934 -2231.1209 0 762700 -2231.1209 -2231.1209 -0.042314975 -0.034975845 -0.080207304 -0.011761777 -2231.1209 0 762800 -2231.1209 -2231.1209 -0.043284257 -0.031842897 -0.063316162 -0.034693711 -2231.1209 0 762900 -2231.1209 -2231.1209 -0.036369325 -0.069266594 -0.073336651 0.03349527 -2231.1209 0 763000 -2231.1209 -2231.1209 -0.032465316 -0.055549163 0.099930642 -0.14177743 -2231.1209 0 763015 -2231.1209 -2231.1209 0.012827357 0.02083604 0.0049833087 0.012662722 -2231.1209 0 Loop time of 2.63576 on 1 procs for 730 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 = -2231.1188078 -2231.12085965 -2231.12085965 Force two-norm initial, final = 5.54058 0.00010872 Force max component initial, final = 3.83996 6.8649e-05 Final line search alpha, max atom move = 1 6.8649e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9488 | 1.9488 | 1.9488 | 0.0 | 73.94 Neigh | 0.29446 | 0.29446 | 0.29446 | 0.0 | 11.17 Comm | 0.13996 | 0.13996 | 0.13996 | 0.0 | 5.31 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.05 Other | | 0.251 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48546 ave 48546 max 48546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48546 Ave neighs/atom = 418.5 Neighbor list builds = 154 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763015 -2230.3251 -2230.3251 1195.9847 1053.171 -772.64259 3307.4257 -2230.3251 0 763100 -2230.3636 -2230.3636 -84.555884 -87.017938 3.8202679 -170.46998 -2230.3636 0 763200 -2230.3641 -2230.3641 -2.1329877 19.675711 -10.654597 -15.420077 -2230.3641 0 763300 -2230.3641 -2230.3641 -0.38236252 -0.31234416 -1.7811854 0.94644202 -2230.3641 0 763400 -2230.3641 -2230.3641 -3.3010609 -4.75582 -6.2756255 1.1282629 -2230.3641 0 763500 -2230.3641 -2230.3641 0.0067878934 0.062083786 -0.028147483 -0.013572623 -2230.3641 0 763600 -2230.3641 -2230.3641 0.0049446139 -0.02238338 0.022246347 0.014970876 -2230.3641 0 763614 -2230.3641 -2230.3641 0.0077862309 0.014285291 0.014446358 -0.0053729568 -2230.3641 0 Loop time of 2.4281 on 1 procs for 599 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 = -2230.32509542 -2230.36412863 -2230.36412863 Force two-norm initial, final = 11.9404 0.000118707 Force max component initial, final = 10.8986 4.76193e-05 Final line search alpha, max atom move = 1 4.76193e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4377 | 1.4377 | 1.4377 | 0.0 | 59.21 Neigh | 0.57483 | 0.57483 | 0.57483 | 0.0 | 23.67 Comm | 0.11373 | 0.11373 | 0.11373 | 0.0 | 4.68 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.04 Other | | 0.3007 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 306 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763614 -2229.0086 -2229.0086 2051.0424 848.73632 -479.14049 5783.5312 -2229.0086 0 763700 -2229.1167 -2229.1167 40.565406 -112.57746 122.81345 111.46023 -2229.1167 0 763800 -2229.12 -2229.12 6.0850567 -0.3682689 9.2873375 9.3361015 -2229.12 0 763900 -2229.1201 -2229.1201 4.078272 3.9727565 12.865406 -4.6033465 -2229.1201 0 764000 -2229.1201 -2229.1201 -1.6717348 -2.6326294 -1.3564433 -1.0261317 -2229.1201 0 764100 -2229.1201 -2229.1201 0.16057556 0.1330944 0.17974034 0.16889194 -2229.1201 0 764200 -2229.1201 -2229.1201 -0.013305246 -0.024172895 -0.0093058849 -0.0064369567 -2229.1201 0 764300 -2229.1201 -2229.1201 0.012720521 -0.0053041013 0.031078338 0.012387325 -2229.1201 0 764400 -2229.1201 -2229.1201 -0.00045127687 -0.00052458852 -0.00045221674 -0.00037702536 -2229.1201 0 764500 -2229.1201 -2229.1201 -5.7679023e-06 6.050399e-06 -1.7908286e-05 -5.44582e-06 -2229.1201 0 764507 -2229.1201 -2229.1201 1.1961736e-06 1.2940993e-06 1.0953182e-06 1.1991032e-06 -2229.1201 0 Loop time of 3.55876 on 1 procs for 893 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 = -2229.00859241 -2229.12007361 -2229.12007361 Force two-norm initial, final = 19.735 1.00015e-08 Force max component initial, final = 19.0622 4.2671e-09 Final line search alpha, max atom move = 1 4.2671e-09 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3578 | 2.3578 | 2.3578 | 0.0 | 66.25 Neigh | 0.71446 | 0.71446 | 0.71446 | 0.0 | 20.08 Comm | 0.18996 | 0.18996 | 0.18996 | 0.0 | 5.34 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0015566 | 0.0015566 | 0.0015566 | 0.0 | 0.04 Other | | 0.2946 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 Neighbor list builds = 379 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764507 -2227.4106 -2227.4106 2581.8205 504.72998 -254.58514 7495.3167 -2227.4106 0 764600 -2227.5849 -2227.5849 -93.596931 -109.56801 75.63365 -246.85643 -2227.5849 0 764700 -2227.5876 -2227.5876 -86.306318 -77.65636 -187.68154 6.418947 -2227.5876 0 764800 -2227.5877 -2227.5877 1.5770827 0.69594425 2.2841941 1.7511098 -2227.5877 0 764900 -2227.5877 -2227.5877 -2.3048114 -3.4263003 -19.939297 16.451163 -2227.5877 0 765000 -2227.5877 -2227.5877 0.48225545 -0.72084033 0.23077638 1.9368303 -2227.5877 0 765100 -2227.5877 -2227.5877 -0.18645633 -0.36940447 -0.028275258 -0.16168928 -2227.5877 0 765200 -2227.5877 -2227.5877 -0.026925292 0.14416684 -0.10874163 -0.11620108 -2227.5877 0 765300 -2227.5877 -2227.5877 0.038268875 0.12053777 0.069487776 -0.075218924 -2227.5877 0 765400 -2227.5877 -2227.5877 0.0024218525 0.015067624 0.014657407 -0.022459473 -2227.5877 0 765500 -2227.5877 -2227.5877 -0.093742846 -0.082539154 -0.068724502 -0.12996488 -2227.5877 0 765600 -2227.5877 -2227.5877 0.0093589056 0.017445683 0.011176223 -0.00054518921 -2227.5877 0 765647 -2227.5877 -2227.5877 0.0081464546 0.010304495 0.010808217 0.0033266525 -2227.5877 0 Loop time of 4.14883 on 1 procs for 1140 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.41062401 -2227.58774474 -2227.58774474 Force two-norm initial, final = 25.2985 6.18943e-05 Force max component initial, final = 24.7136 3.56542e-05 Final line search alpha, max atom move = 1 3.56542e-05 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5528 | 2.5528 | 2.5528 | 0.0 | 61.53 Neigh | 0.92579 | 0.92579 | 0.92579 | 0.0 | 22.31 Comm | 0.27719 | 0.27719 | 0.27719 | 0.0 | 6.68 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.01 Modify | 0.001956 | 0.001956 | 0.001956 | 0.0 | 0.05 Other | | 0.3907 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 400 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765647 -2225.7542 -2225.7542 2777.019 176.55375 -61.379434 8215.8827 -2225.7542 0 765700 -2225.95 -2225.95 -19.41308 -112.15109 210.69266 -156.7808 -2225.95 0 765800 -2225.9612 -2225.9612 -15.927807 117.12806 -119.2916 -45.61988 -2225.9612 0 765900 -2225.9613 -2225.9613 0.55052711 -0.12952631 5.6013157 -3.8202081 -2225.9613 0 766000 -2225.9613 -2225.9613 -0.8567771 -16.083966 14.052663 -0.53902868 -2225.9613 0 766100 -2225.9613 -2225.9613 1.7180681 -3.8544519 9.5089689 -0.50031255 -2225.9613 0 766200 -2225.9613 -2225.9613 0.13395418 -1.4066263 0.74872062 1.0597682 -2225.9613 0 766300 -2225.9613 -2225.9613 -0.6020969 -1.1981173 0.034880326 -0.64305374 -2225.9613 0 766400 -2225.9613 -2225.9613 -0.30217353 0.021287042 -0.89391782 -0.033889825 -2225.9613 0 766500 -2225.9613 -2225.9613 0.11229358 0.26230679 0.12345549 -0.048881548 -2225.9613 0 766600 -2225.9613 -2225.9613 -0.029433602 0.1634711 -0.11500535 -0.13676655 -2225.9613 0 766700 -2225.9613 -2225.9613 0.11712258 0.10675618 0.093445778 0.15116578 -2225.9613 0 766800 -2225.9613 -2225.9613 0.080733322 0.029972418 0.05482385 0.1574037 -2225.9613 0 766801 -2225.9613 -2225.9613 -0.11210899 -0.28687254 -0.14766935 0.098214901 -2225.9613 0 Loop time of 4.11688 on 1 procs for 1154 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.75416159 -2225.96132124 -2225.96132124 Force two-norm initial, final = 27.6661 0.00111952 Force max component initial, final = 27.1028 0.000946978 Final line search alpha, max atom move = 1 0.000946978 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8464 | 2.8464 | 2.8464 | 0.0 | 69.14 Neigh | 0.74141 | 0.74141 | 0.74141 | 0.0 | 18.01 Comm | 0.19449 | 0.19449 | 0.19449 | 0.0 | 4.72 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.01 Modify | 0.0019159 | 0.0019159 | 0.0019159 | 0.0 | 0.05 Other | | 0.3322 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 431 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766801 -2224.1796 -2224.1796 2730.7157 -71.706736 46.074103 8217.7798 -2224.1796 0 766900 -2224.3783 -2224.3783 13.361218 51.562736 72.568422 -84.047505 -2224.3783 0 767000 -2224.3825 -2224.3825 12.360359 -25.786941 19.407714 43.460304 -2224.3825 0 767100 -2224.3825 -2224.3825 -3.4845688 -3.5467377 -12.230703 5.3237347 -2224.3825 0 767200 -2224.3826 -2224.3826 1.2525638 1.3008702 -1.5130226 3.9698439 -2224.3826 0 767300 -2224.3826 -2224.3826 0.072431057 0.30710887 0.076453746 -0.16626944 -2224.3826 0 767400 -2224.3826 -2224.3826 -0.52454326 0.16171775 -1.6244875 -0.11085999 -2224.3826 0 767499 -2224.3826 -2224.3826 0.075733859 0.049563952 -0.22883443 0.40647205 -2224.3826 0 Loop time of 3.21206 on 1 procs for 698 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 = -2224.17959985 -2224.38256039 -2224.38256039 Force two-norm initial, final = 27.6662 0.00168379 Force max component initial, final = 27.1239 0.00134154 Final line search alpha, max atom move = 1 0.00134154 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7797 | 1.7797 | 1.7797 | 0.0 | 55.41 Neigh | 0.99024 | 0.99024 | 0.99024 | 0.0 | 30.83 Comm | 0.15014 | 0.15014 | 0.15014 | 0.0 | 4.67 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.03 Other | | 0.2906 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 444 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767499 -2222.7536 -2222.7536 2532.4635 -235.83175 100.19498 7733.0272 -2222.7536 0 767500 -2222.7629 -2222.7629 -1478.1373 -1894.8769 -1739.1837 -800.35135 -2222.7629 0 767600 -2222.9288 -2222.9288 -116.19319 -365.97404 -13.156262 30.550731 -2222.9288 0 767700 -2222.9313 -2222.9313 -83.383987 -98.823687 -63.99618 -87.332093 -2222.9313 0 767800 -2222.9317 -2222.9317 -24.050623 -57.730499 -11.013236 -3.408132 -2222.9317 0 767900 -2222.9318 -2222.9318 12.076646 9.3226566 8.9612591 17.946022 -2222.9318 0 768000 -2222.9318 -2222.9318 -0.14759538 -3.1525358 0.77121919 1.9385305 -2222.9318 0 768100 -2222.9318 -2222.9318 1.0378318 -4.4111125 -0.29583269 7.8204405 -2222.9318 0 768200 -2222.9318 -2222.9318 -0.0052617283 -0.015817297 0.0084594066 -0.0084272948 -2222.9318 0 768202 -2222.9318 -2222.9318 -0.025471233 0.0069381326 -0.066351844 -0.016999986 -2222.9318 0 Loop time of 3.01388 on 1 procs for 703 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 = -2222.7536345 -2222.9317699 -2222.9317699 Force two-norm initial, final = 26.0447 0.000239444 Force max component initial, final = 25.5382 0.000219232 Final line search alpha, max atom move = 1 0.000219232 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6391 | 1.6391 | 1.6391 | 0.0 | 54.38 Neigh | 0.99684 | 0.99684 | 0.99684 | 0.0 | 33.08 Comm | 0.11417 | 0.11417 | 0.11417 | 0.0 | 3.79 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.04 Other | | 0.2625 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 541 Dangerous builds = 383 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768202 -2222.5852 -2222.5852 547.48083 130.19415 -180.4846 1692.7329 -2222.5852 0 768300 -2222.5944 -2222.5944 -15.623467 10.180343 -14.029675 -43.021071 -2222.5944 0 768400 -2222.5946 -2222.5946 -3.3489832 -2.9040381 0.33270713 -7.4756185 -2222.5946 0 768500 -2222.5946 -2222.5946 -2.0448135 -3.7861258 -1.5145088 -0.83380588 -2222.5946 0 768600 -2222.5946 -2222.5946 1.2385346 0.71087122 1.750136 1.2545966 -2222.5946 0 768700 -2222.5946 -2222.5946 0.10522189 0.032154949 0.27554129 0.0079694374 -2222.5946 0 768800 -2222.5946 -2222.5946 -0.094489485 -0.0067968227 -0.091281982 -0.18538965 -2222.5946 0 768900 -2222.5946 -2222.5946 0.013520856 -0.012749815 0.10190784 -0.048595453 -2222.5946 0 769000 -2222.5946 -2222.5946 0.00029714104 -0.00055431254 0.00085262848 0.00059310718 -2222.5946 0 769100 -2222.5946 -2222.5946 -0.00018265678 -0.00030687073 -7.8580247e-06 -0.0002332416 -2222.5946 0 769107 -2222.5946 -2222.5946 1.9648581e-05 -9.6229454e-05 0.00030839263 -0.00015321743 -2222.5946 0 Loop time of 2.82897 on 1 procs for 905 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 = -2222.58515345 -2222.59456176 -2222.59456176 Force two-norm initial, final = 5.7457 1.19476e-06 Force max component initial, final = 5.59326 1.01916e-06 Final line search alpha, max atom move = 1 1.01916e-06 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0613 | 2.0613 | 2.0613 | 0.0 | 72.86 Neigh | 0.42243 | 0.42243 | 0.42243 | 0.0 | 14.93 Comm | 0.12662 | 0.12662 | 0.12662 | 0.0 | 4.48 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.04 Other | | 0.2172 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 314 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769107 -2221.1682 -2221.1682 2293.4224 -263.47664 84.515126 7059.2288 -2221.1682 0 769200 -2221.3103 -2221.3103 226.88832 11.823125 -47.157715 715.99955 -2221.3103 0 769300 -2221.3138 -2221.3138 -7.4020155 28.960241 -32.590478 -18.57581 -2221.3138 0 769400 -2221.3138 -2221.3138 -4.3829043 -0.22965516 -7.1079152 -5.8111427 -2221.3138 0 769500 -2221.3139 -2221.3139 1.317435 4.9257743 -0.20072506 -0.77274416 -2221.3139 0 769600 -2221.3139 -2221.3139 -0.86713246 -0.97901805 -1.0225684 -0.5998109 -2221.3139 0 769700 -2221.3139 -2221.3139 -0.55085318 0.71131803 -2.166867 -0.19701056 -2221.3139 0 769800 -2221.3139 -2221.3139 0.09657697 0.16165603 0.061230863 0.06684402 -2221.3139 0 769900 -2221.3139 -2221.3139 7.698978e-05 9.9454705e-05 -0.00013107508 0.00026258972 -2221.3139 0 769981 -2221.3139 -2221.3139 -4.2237373e-05 -3.7125955e-05 -3.2795657e-05 -5.6790508e-05 -2221.3139 0 Loop time of 2.79606 on 1 procs for 874 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.16821853 -2221.31386512 -2221.31386512 Force two-norm initial, final = 23.775 2.70768e-07 Force max component initial, final = 23.3287 1.87674e-07 Final line search alpha, max atom move = 1 1.87674e-07 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9218 | 1.9218 | 1.9218 | 0.0 | 68.73 Neigh | 0.53498 | 0.53498 | 0.53498 | 0.0 | 19.13 Comm | 0.17956 | 0.17956 | 0.17956 | 0.0 | 6.42 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.04 Other | | 0.1584 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 420 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769981 -2220.1141 -2220.1141 1911.0401 -381.42641 83.714499 6030.8323 -2220.1141 0 770000 -2220.2084 -2220.2084 -15.773532 -109.59498 -142.75494 205.02933 -2220.2084 0 770100 -2220.2221 -2220.2221 13.19956 9.016187 30.344335 0.23815782 -2220.2221 0 770200 -2220.2224 -2220.2224 0.75796553 1.4099837 19.723616 -18.859703 -2220.2224 0 770300 -2220.2224 -2220.2224 -1.4528807 -1.7061442 -3.2570899 0.60459186 -2220.2224 0 770400 -2220.2224 -2220.2224 -2.1129826 -4.5090324 6.9299638 -8.7598792 -2220.2224 0 770500 -2220.2224 -2220.2224 0.53826744 1.036077 0.30190136 0.27682392 -2220.2224 0 770600 -2220.2224 -2220.2224 -0.029587011 -0.034924273 -0.066195834 0.012359073 -2220.2224 0 770700 -2220.2224 -2220.2224 0.22232947 0.22450531 0.082977114 0.35950597 -2220.2224 0 770800 -2220.2224 -2220.2224 -0.014591166 -0.025720335 -0.011535325 -0.0065178376 -2220.2224 0 770817 -2220.2224 -2220.2224 0.0016659454 0.01119084 0.0035052902 -0.0096982939 -2220.2224 0 Loop time of 2.64345 on 1 procs for 836 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 = -2220.11413643 -2220.22243698 -2220.22243698 Force two-norm initial, final = 20.3443 5.06907e-05 Force max component initial, final = 19.9404 3.702e-05 Final line search alpha, max atom move = 1 3.702e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8608 | 1.8608 | 1.8608 | 0.0 | 70.39 Neigh | 0.44839 | 0.44839 | 0.44839 | 0.0 | 16.96 Comm | 0.11172 | 0.11172 | 0.11172 | 0.0 | 4.23 Output | 0.01278 | 0.01278 | 0.01278 | 0.0 | 0.48 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.04 Other | | 0.2086 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 380 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770817 -2219.2418 -2219.2418 1579.0644 -373.02692 72.681394 5037.5388 -2219.2418 0 770900 -2219.3173 -2219.3173 -89.255027 -23.930503 -116.52216 -127.31242 -2219.3173 0 771000 -2219.3181 -2219.3181 -36.995707 -18.490113 -50.341114 -42.155895 -2219.3181 0 771100 -2219.3182 -2219.3182 3.1759565 17.393321 -0.28467216 -7.5807795 -2219.3182 0 771200 -2219.3182 -2219.3182 0.11582702 -0.23944725 0.28323249 0.30369583 -2219.3182 0 771300 -2219.3182 -2219.3182 0.63407002 -0.4984482 1.5278509 0.87280739 -2219.3182 0 771400 -2219.3182 -2219.3182 0.091057744 0.01032719 -0.17924176 0.4420878 -2219.3182 0 771500 -2219.3182 -2219.3182 0.049285392 -0.025032026 0.064571744 0.10831646 -2219.3182 0 771600 -2219.3182 -2219.3182 0.33132132 0.035617051 0.54878527 0.40956163 -2219.3182 0 771700 -2219.3182 -2219.3182 -0.019991193 -0.091358583 0.031629626 -0.00024462098 -2219.3182 0 771800 -2219.3182 -2219.3182 -0.013169608 -0.13492757 0.052785344 0.042633399 -2219.3182 0 771900 -2219.3182 -2219.3182 -0.050855999 -0.12414667 -0.080629705 0.052208376 -2219.3182 0 772000 -2219.3182 -2219.3182 0.0061418721 0.02334636 -0.0027819186 -0.0021388252 -2219.3182 0 772100 -2219.3182 -2219.3182 0.00062206824 -0.0010828845 0.0012838803 0.0016652089 -2219.3182 0 772200 -2219.3182 -2219.3182 0.0010936316 0.001312353 0.0011470076 0.00082153427 -2219.3182 0 772300 -2219.3182 -2219.3182 -1.1843601e-05 -3.7526804e-05 -4.5315359e-05 4.731136e-05 -2219.3182 0 772400 -2219.3182 -2219.3182 -2.9388741e-06 -3.3072094e-06 -1.6674483e-06 -3.8419646e-06 -2219.3182 0 772500 -2219.3182 -2219.3182 -1.6156568e-09 -6.2961754e-09 -1.2804174e-08 1.4253379e-08 -2219.3182 0 772507 -2219.3182 -2219.3182 -1.8523387e-08 -2.5490113e-08 2.3304861e-08 -5.3384909e-08 -2219.3182 0 Loop time of 5.82272 on 1 procs for 1690 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 = -2219.2417557 -2219.31818418 -2219.31818418 Force two-norm initial, final = 17.0069 2.57832e-10 Force max component initial, final = 16.6636 1.76591e-10 Final line search alpha, max atom move = 1 1.76591e-10 Iterations, force evaluations = 1690 3380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.298 | 4.298 | 4.298 | 0.0 | 73.81 Neigh | 0.72107 | 0.72107 | 0.72107 | 0.0 | 12.38 Comm | 0.24211 | 0.24211 | 0.24211 | 0.0 | 4.16 Output | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.01 Modify | 0.0022955 | 0.0022955 | 0.0022955 | 0.0 | 0.04 Other | | 0.5585 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 334 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772507 -2218.5434 -2218.5434 1252.5549 -335.66383 53.180021 4040.1485 -2218.5434 0 772600 -2218.5924 -2218.5924 -33.150782 -133.24755 12.076866 21.718336 -2218.5924 0 772700 -2218.5933 -2218.5933 -11.257117 -53.825752 -21.295644 41.350046 -2218.5933 0 772800 -2218.5934 -2218.5934 -1.5291704 -4.4597155 0.8568504 -0.9846462 -2218.5934 0 772900 -2218.5934 -2218.5934 1.1989365 1.8078939 1.2254891 0.56342651 -2218.5934 0 773000 -2218.5934 -2218.5934 0.088945497 0.56000494 0.13069771 -0.42386616 -2218.5934 0 773100 -2218.5934 -2218.5934 0.20700414 -0.30275194 0.69335432 0.23041004 -2218.5934 0 773200 -2218.5934 -2218.5934 0.19408414 0.27158568 -0.25334997 0.56401672 -2218.5934 0 773300 -2218.5934 -2218.5934 -0.0185785 -0.050363324 0.015002979 -0.020375156 -2218.5934 0 773400 -2218.5934 -2218.5934 -0.015972172 -0.025459146 -0.010549352 -0.011908019 -2218.5934 0 773459 -2218.5934 -2218.5934 0.002450193 0.0016773871 0.0017204493 0.0039527425 -2218.5934 0 Loop time of 3.1395 on 1 procs for 952 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 = -2218.543449 -2218.59338684 -2218.59338684 Force two-norm initial, final = 13.6505 1.87178e-05 Force max component initial, final = 13.3694 1.30802e-05 Final line search alpha, max atom move = 1 1.30802e-05 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0692 | 2.0692 | 2.0692 | 0.0 | 65.91 Neigh | 0.63837 | 0.63837 | 0.63837 | 0.0 | 20.33 Comm | 0.11028 | 0.11028 | 0.11028 | 0.0 | 3.51 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.01 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.04 Other | | 0.3199 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 374 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773459 -2218.012 -2218.012 923.42952 -318.61686 34.960255 3053.9452 -2218.012 0 773500 -2218.0392 -2218.0392 -50.766881 -54.401307 -26.000941 -71.898393 -2218.0392 0 773600 -2218.041 -2218.041 -39.325003 16.281121 -90.187035 -44.069095 -2218.041 0 773700 -2218.0411 -2218.0411 -1.532901 0.20794787 -1.2052851 -3.6013659 -2218.0411 0 773800 -2218.0411 -2218.0411 5.6402705 3.0622196 7.9934418 5.8651501 -2218.0411 0 773900 -2218.0411 -2218.0411 -0.00080543557 0.014691698 -0.058177775 0.04106977 -2218.0411 0 774000 -2218.0411 -2218.0411 0.045578775 0.090820082 0.093507195 -0.04759095 -2218.0411 0 774100 -2218.0411 -2218.0411 -0.017580734 -0.032131662 -0.0042610085 -0.01634953 -2218.0411 0 774200 -2218.0411 -2218.0411 0.0015875359 0.019913184 0.0068407516 -0.021991328 -2218.0411 0 774300 -2218.0411 -2218.0411 0.00032521312 0.002162183 0.00030633522 -0.0014928788 -2218.0411 0 774400 -2218.0411 -2218.0411 0.00021142168 -0.00021580867 0.00045578381 0.0003942899 -2218.0411 0 774448 -2218.0411 -2218.0411 3.2299872e-05 0.00018554773 0.00031565994 -0.00040430805 -2218.0411 0 Loop time of 2.36722 on 1 procs for 989 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 = -2218.01196428 -2218.04109705 -2218.04109705 Force two-norm initial, final = 10.3411 3.05886e-06 Force max component initial, final = 10.1091 1.33833e-06 Final line search alpha, max atom move = 1 1.33833e-06 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6313 | 1.6313 | 1.6313 | 0.0 | 68.91 Neigh | 0.42306 | 0.42306 | 0.42306 | 0.0 | 17.87 Comm | 0.11073 | 0.11073 | 0.11073 | 0.0 | 4.68 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.02 Modify | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 0.06 Other | | 0.2004 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 288 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774448 -2217.6394 -2217.6394 669.55996 -195.63213 40.844536 2163.4675 -2217.6394 0 774500 -2217.6533 -2217.6533 -25.211405 -33.731504 -0.72017371 -41.182536 -2217.6533 0 774600 -2217.654 -2217.654 -13.408185 -36.310223 -11.838274 7.9239406 -2217.654 0 774700 -2217.654 -2217.654 4.2792174 5.621615 -0.40941269 7.6254498 -2217.654 0 774800 -2217.654 -2217.654 0.27683053 2.7506808 -1.2743482 -0.64584103 -2217.654 0 774900 -2217.654 -2217.654 -0.17809625 -0.38202757 0.34789474 -0.50015592 -2217.654 0 775000 -2217.654 -2217.654 -0.041692909 -0.19729964 -0.3331784 0.40539931 -2217.654 0 775100 -2217.654 -2217.654 0.25350109 0.98866105 0.31397673 -0.5421345 -2217.654 0 775200 -2217.654 -2217.654 -0.12751336 -0.23418678 -0.25135306 0.10299977 -2217.654 0 775300 -2217.654 -2217.654 -0.0054007482 -0.010153293 -0.0080451159 0.001996164 -2217.654 0 775339 -2217.654 -2217.654 -0.0019967775 4.1621718e-05 -0.0028997898 -0.0031321644 -2217.654 0 Loop time of 3.01932 on 1 procs for 891 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 = -2217.63939399 -2217.65401884 -2217.65401884 Force two-norm initial, final = 7.31486 1.8068e-05 Force max component initial, final = 7.16316 1.03705e-05 Final line search alpha, max atom move = 1 1.03705e-05 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9583 | 1.9583 | 1.9583 | 0.0 | 64.86 Neigh | 0.68017 | 0.68017 | 0.68017 | 0.0 | 22.53 Comm | 0.16689 | 0.16689 | 0.16689 | 0.0 | 5.53 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.04 Other | | 0.2125 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 358 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775339 -2217.4206 -2217.4206 401.49886 -98.995599 36.603105 1266.8891 -2217.4206 0 775400 -2217.4256 -2217.4256 11.528298 -3.2651333 24.366097 13.48393 -2217.4256 0 775500 -2217.4257 -2217.4257 -4.3621168 3.3753521 -9.7662013 -6.6955012 -2217.4257 0 775600 -2217.4257 -2217.4257 -0.50190349 -0.54309643 -1.1825734 0.21995936 -2217.4257 0 775700 -2217.4257 -2217.4257 -0.85953411 -1.2952538 -0.16137816 -1.1219704 -2217.4257 0 775800 -2217.4257 -2217.4257 0.31149864 0.38769592 0.25321508 0.29358492 -2217.4257 0 775900 -2217.4257 -2217.4257 -0.08367842 -0.091120988 -0.085639209 -0.074275065 -2217.4257 0 775949 -2217.4257 -2217.4257 0.098175462 0.15776559 0.071354508 0.065406288 -2217.4257 0 Loop time of 2.11095 on 1 procs for 610 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 = -2217.42064573 -2217.42574111 -2217.42574111 Force two-norm initial, final = 4.2803 0.000647955 Force max component initial, final = 4.19535 0.000522505 Final line search alpha, max atom move = 1 0.000522505 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3873 | 1.3873 | 1.3873 | 0.0 | 65.72 Neigh | 0.42714 | 0.42714 | 0.42714 | 0.0 | 20.23 Comm | 0.066215 | 0.066215 | 0.066215 | 0.0 | 3.14 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.04 Other | | 0.2293 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 228 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775949 -2217.3538 -2217.3538 116.0808 -36.689311 0.63073352 384.30097 -2217.3538 0 776000 -2217.3543 -2217.3543 -41.828735 -25.913545 -43.357142 -56.215516 -2217.3543 0 776100 -2217.3543 -2217.3543 2.2282839 2.9999707 1.9707594 1.7141215 -2217.3543 0 776200 -2217.3543 -2217.3543 0.044820934 0.032667568 0.036928752 0.064866483 -2217.3543 0 776225 -2217.3543 -2217.3543 0.025645796 0.019695549 0.0022468877 0.054994953 -2217.3543 0 Loop time of 0.862252 on 1 procs for 276 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 = -2217.35380403 -2217.35429867 -2217.35429867 Force two-norm initial, final = 1.30068 0.000323773 Force max component initial, final = 1.27276 0.000182137 Final line search alpha, max atom move = 1 0.000182137 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51189 | 0.51189 | 0.51189 | 0.0 | 59.37 Neigh | 0.23881 | 0.23881 | 0.23881 | 0.0 | 27.70 Comm | 0.042232 | 0.042232 | 0.042232 | 0.0 | 4.90 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.05 Other | | 0.06879 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 162 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776225 -2217.4381 -2217.4381 -112.40381 83.36293 5.6709633 -426.24532 -2217.4381 0 776300 -2217.4387 -2217.4387 -3.1342383 -3.3769974 -3.6684456 -2.3572718 -2217.4387 0 776400 -2217.4387 -2217.4387 -0.34056046 -1.4609304 0.7499839 -0.31073493 -2217.4387 0 776500 -2217.4387 -2217.4387 0.10737613 0.32272409 -0.18035639 0.17976069 -2217.4387 0 776599 -2217.4387 -2217.4387 0.0034865345 -0.0026845724 -0.01775607 0.030900246 -2217.4387 0 Loop time of 1.01102 on 1 procs for 374 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 = -2217.43809092 -2217.43872611 -2217.43872611 Force two-norm initial, final = 1.46374 0.000135156 Force max component initial, final = 1.41172 0.000102342 Final line search alpha, max atom move = 1 0.000102342 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68394 | 0.68394 | 0.68394 | 0.0 | 67.65 Neigh | 0.17709 | 0.17709 | 0.17709 | 0.0 | 17.52 Comm | 0.048238 | 0.048238 | 0.048238 | 0.0 | 4.77 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.05 Other | | 0.1011 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776599 -2217.6732 -2217.6732 -399.66593 112.1436 -35.638215 -1275.5032 -2217.6732 0 776600 -2217.6734 -2217.6734 169.56666 292.08849 234.8311 -18.21962 -2217.6734 0 776700 -2217.6785 -2217.6785 41.554742 24.013067 35.650948 65.000212 -2217.6785 0 776800 -2217.6786 -2217.6786 6.6518047 19.514509 -10.968419 11.409324 -2217.6786 0 776900 -2217.6786 -2217.6786 -0.95232843 -0.57844918 -1.155484 -1.1230521 -2217.6786 0 777000 -2217.6786 -2217.6786 0.96610298 2.7268638 -1.1114384 1.2828835 -2217.6786 0 777100 -2217.6786 -2217.6786 -0.027319741 -0.026744818 -0.14845763 0.093243227 -2217.6786 0 777200 -2217.6786 -2217.6786 0.023127763 0.049157887 -0.037331305 0.057556707 -2217.6786 0 777300 -2217.6786 -2217.6786 -0.014061287 -0.018462013 -0.010989798 -0.012732049 -2217.6786 0 777324 -2217.6786 -2217.6786 0.011504498 0.011873689 0.011479319 0.011160487 -2217.6786 0 Loop time of 2.47534 on 1 procs for 725 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.67315824 -2217.67861906 -2217.67861906 Force two-norm initial, final = 4.31274 8.93722e-05 Force max component initial, final = 4.22432 3.93197e-05 Final line search alpha, max atom move = 1 3.93197e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6347 | 1.6347 | 1.6347 | 0.0 | 66.04 Neigh | 0.55323 | 0.55323 | 0.55323 | 0.0 | 22.35 Comm | 0.076657 | 0.076657 | 0.076657 | 0.0 | 3.10 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.04 Other | | 0.2094 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 304 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777324 -2218.0628 -2218.0628 -634.83568 196.43476 -27.585053 -2073.3567 -2218.0628 0 777400 -2218.0772 -2218.0772 8.8696702 14.9711 3.0036042 8.6343059 -2218.0772 0 777500 -2218.0775 -2218.0775 1.886759 50.547031 -18.490655 -26.396099 -2218.0775 0 777600 -2218.0776 -2218.0776 -0.37932618 0.26069424 -1.0834151 -0.31525767 -2218.0776 0 777700 -2218.0776 -2218.0776 -0.40824088 0.56086055 -1.9374898 0.15190664 -2218.0776 0 777800 -2218.0776 -2218.0776 0.075226163 0.18880936 -0.24223658 0.27910571 -2218.0776 0 777900 -2218.0776 -2218.0776 -0.34631602 -0.41777402 -0.27691132 -0.34426273 -2218.0776 0 778000 -2218.0776 -2218.0776 0.09762752 0.16635317 0.380156 -0.25362661 -2218.0776 0 778100 -2218.0776 -2218.0776 0.18543334 0.18384529 0.26553193 0.10692281 -2218.0776 0 778200 -2218.0776 -2218.0776 0.0700758 0.078601689 0.447691 -0.31606528 -2218.0776 0 778300 -2218.0776 -2218.0776 -0.0066710876 0.0039128234 -0.03706851 0.013142424 -2218.0776 0 778398 -2218.0776 -2218.0776 -0.082292203 -0.15726585 -0.0095094584 -0.080101303 -2218.0776 0 Loop time of 2.7551 on 1 procs for 1074 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 = -2218.06280908 -2218.07755918 -2218.07755918 Force two-norm initial, final = 7.01315 0.00058933 Force max component initial, final = 6.86596 0.000520689 Final line search alpha, max atom move = 1 0.000520689 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9181 | 1.9181 | 1.9181 | 0.0 | 69.62 Neigh | 0.45538 | 0.45538 | 0.45538 | 0.0 | 16.53 Comm | 0.10448 | 0.10448 | 0.10448 | 0.0 | 3.79 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.05 Other | | 0.2756 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 274 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778398 -2218.6129 -2218.6129 -896.28093 235.11677 -50.358869 -2873.6007 -2218.6129 0 778400 -2218.6144 -2218.6144 -269.99981 -344.1349 -349.88644 -115.97809 -2218.6144 0 778500 -2218.6414 -2218.6414 -173.62229 -193.43905 -30.412401 -297.01542 -2218.6414 0 778600 -2218.6417 -2218.6417 -6.3405325 -3.6542583 -7.4108245 -7.9565146 -2218.6417 0 778700 -2218.6417 -2218.6417 -1.4212107 -1.3450501 -3.3197889 0.40120699 -2218.6417 0 778800 -2218.6417 -2218.6417 0.91437561 0.84591813 0.82814313 1.0690656 -2218.6417 0 778900 -2218.6417 -2218.6417 0.10066473 0.12816115 0.00093089265 0.17290214 -2218.6417 0 778982 -2218.6417 -2218.6417 0.0017621528 0.017742729 -0.0041671498 -0.0082891204 -2218.6417 0 Loop time of 1.70248 on 1 procs for 584 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.61288978 -2218.64171578 -2218.64171578 Force two-norm initial, final = 9.70877 0.000181453 Force max component initial, final = 9.5143 5.87291e-05 Final line search alpha, max atom move = 1 5.87291e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95715 | 0.95715 | 0.95715 | 0.0 | 56.22 Neigh | 0.5096 | 0.5096 | 0.5096 | 0.0 | 29.93 Comm | 0.11129 | 0.11129 | 0.11129 | 0.0 | 6.54 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.04 Other | | 0.1235 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 358 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778982 -2219.3304 -2219.3304 -1135.4318 285.44571 -57.60785 -3634.1333 -2219.3304 0 779000 -2219.3707 -2219.3707 -316.86821 -26.09472 -499.24186 -425.26807 -2219.3707 0 779100 -2219.3776 -2219.3776 86.680544 88.669945 124.05237 47.319319 -2219.3776 0 779200 -2219.378 -2219.378 -11.930692 -22.654556 17.264033 -30.401553 -2219.378 0 779300 -2219.378 -2219.378 -0.70592599 -2.0981986 -1.0864277 1.0668483 -2219.378 0 779400 -2219.378 -2219.378 -0.35214456 0.37715798 -0.49377186 -0.93981979 -2219.378 0 779500 -2219.378 -2219.378 0.063348066 -0.65856839 1.0205693 -0.17195672 -2219.378 0 779600 -2219.378 -2219.378 -0.055829381 -0.081170816 0.01487513 -0.10119246 -2219.378 0 779631 -2219.378 -2219.378 0.031731364 0.069311161 0.0031835152 0.022699415 -2219.378 0 Loop time of 2.06622 on 1 procs for 649 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 = -2219.33043865 -2219.37803233 -2219.37803233 Force two-norm initial, final = 12.2761 0.000509604 Force max component initial, final = 12.0294 0.000229347 Final line search alpha, max atom move = 1 0.000229347 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1713 | 1.1713 | 1.1713 | 0.0 | 56.69 Neigh | 0.67267 | 0.67267 | 0.67267 | 0.0 | 32.56 Comm | 0.1028 | 0.1028 | 0.1028 | 0.0 | 4.98 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.04 Other | | 0.1184 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 411 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779631 -2220.2241 -2220.2241 -1385.5758 304.65517 -71.943227 -4389.4393 -2220.2241 0 779700 -2220.2922 -2220.2922 -20.014822 5.5026677 -7.0774272 -58.469706 -2220.2922 0 779800 -2220.2944 -2220.2944 -15.509704 -49.711846 68.967382 -65.784648 -2220.2944 0 779900 -2220.2948 -2220.2948 -54.575383 -70.343789 -80.647592 -12.734769 -2220.2948 0 780000 -2220.2949 -2220.2949 -1.2937858 -1.4043771 -0.36916735 -2.1078129 -2220.2949 0 780100 -2220.2949 -2220.2949 -0.54874172 -2.2033219 -0.3351219 0.8922187 -2220.2949 0 780200 -2220.2949 -2220.2949 0.0062424436 0.037394119 -0.0097742593 -0.0088925293 -2220.2949 0 780300 -2220.2949 -2220.2949 0.0017350808 -0.0066751618 -0.0059644668 0.017844871 -2220.2949 0 780400 -2220.2949 -2220.2949 -0.0014236848 -0.0020077892 -0.0020914534 -0.00017181173 -2220.2949 0 780500 -2220.2949 -2220.2949 0.00012132556 0.00011832577 0.00010589025 0.00013976066 -2220.2949 0 780561 -2220.2949 -2220.2949 1.1783155e-06 9.1092695e-07 9.655362e-07 1.6584833e-06 -2220.2949 0 Loop time of 2.92474 on 1 procs for 930 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 = -2220.22413907 -2220.29486315 -2220.29486315 Force two-norm initial, final = 14.8174 9.36554e-09 Force max component initial, final = 14.5249 5.48801e-09 Final line search alpha, max atom move = 1 5.48801e-09 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0017 | 2.0017 | 2.0017 | 0.0 | 68.44 Neigh | 0.47165 | 0.47165 | 0.47165 | 0.0 | 16.13 Comm | 0.16193 | 0.16193 | 0.16193 | 0.0 | 5.54 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.05 Other | | 0.2877 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 396 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780561 -2221.2998 -2221.2998 -1642.5647 285.31098 -73.527884 -5139.4771 -2221.2998 0 780600 -2221.3917 -2221.3917 122.81852 254.01844 -12.685806 127.12294 -2221.3917 0 780700 -2221.397 -2221.397 -77.456647 101.95763 -193.10019 -141.22738 -2221.397 0 780800 -2221.3983 -2221.3983 10.975908 10.165194 15.312114 7.4504158 -2221.3983 0 780900 -2221.3983 -2221.3983 1.1043403 1.4601739 0.81582513 1.0370218 -2221.3983 0 781000 -2221.3983 -2221.3983 0.16199756 0.44034444 -0.29166169 0.33730994 -2221.3983 0 781100 -2221.3983 -2221.3983 2.939602 4.1741029 2.9036992 1.741004 -2221.3983 0 781200 -2221.3983 -2221.3983 0.036544215 -0.11210076 0.23356795 -0.011834545 -2221.3983 0 781300 -2221.3983 -2221.3983 -1.3940481e-05 -1.2216383e-05 -1.5274305e-05 -1.4330756e-05 -2221.3983 0 781400 -2221.3983 -2221.3983 1.4393915e-08 -1.4867208e-08 4.8460891e-09 5.3202863e-08 -2221.3983 0 781453 -2221.3983 -2221.3983 2.1758901e-08 2.0463e-08 1.4120972e-08 3.069273e-08 -2221.3983 0 Loop time of 1.9081 on 1 procs for 892 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 = -2221.29975694 -2221.39827844 -2221.39827844 Force two-norm initial, final = 17.3305 1.659e-10 Force max component initial, final = 17.0003 1.01525e-10 Final line search alpha, max atom move = 1 1.01525e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2698 | 1.2698 | 1.2698 | 0.0 | 66.55 Neigh | 0.41217 | 0.41217 | 0.41217 | 0.0 | 21.60 Comm | 0.067665 | 0.067665 | 0.067665 | 0.0 | 3.55 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.06 Other | | 0.1571 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 322 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781453 -2222.5605 -2222.5605 -1878.438 226.90107 -51.933323 -5810.2819 -2222.5605 0 781500 -2222.6809 -2222.6809 -532.03601 -571.52657 -566.55059 -458.03088 -2222.6809 0 781600 -2222.6894 -2222.6894 16.906819 24.869218 -0.6784889 26.529728 -2222.6894 0 781700 -2222.6896 -2222.6896 10.904714 3.624057 18.016874 11.073211 -2222.6896 0 781800 -2222.6897 -2222.6897 -8.0096783 0.25528341 -6.8944349 -17.389883 -2222.6897 0 781900 -2222.6897 -2222.6897 1.641371 2.4295689 0.82462304 1.6699211 -2222.6897 0 782000 -2222.6897 -2222.6897 0.68506138 -0.081610553 1.1835546 0.95324012 -2222.6897 0 782100 -2222.6897 -2222.6897 -0.051504638 -0.10888457 -0.018439054 -0.027190292 -2222.6897 0 782200 -2222.6897 -2222.6897 0.0014307668 0.0021913815 0.0064423032 -0.0043413844 -2222.6897 0 782300 -2222.6897 -2222.6897 0.00048756735 0.004021661 0.0014715147 -0.0040304737 -2222.6897 0 782400 -2222.6897 -2222.6897 7.1714756e-07 -1.0158047e-06 1.1405486e-05 -8.2382387e-06 -2222.6897 0 782453 -2222.6897 -2222.6897 -7.8863372e-06 -8.2968013e-06 -1.2690609e-05 -2.6716013e-06 -2222.6897 0 Loop time of 3.60765 on 1 procs for 1000 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.56047629 -2222.68967515 -2222.68967515 Force two-norm initial, final = 19.5756 5.66906e-08 Force max component initial, final = 19.2105 4.19397e-08 Final line search alpha, max atom move = 1 4.19397e-08 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4607 | 2.4607 | 2.4607 | 0.0 | 68.21 Neigh | 0.66756 | 0.66756 | 0.66756 | 0.0 | 18.50 Comm | 0.14637 | 0.14637 | 0.14637 | 0.0 | 4.06 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.01 Modify | 0.0014124 | 0.0014124 | 0.0014124 | 0.0 | 0.04 Other | | 0.3312 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 428 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782453 -2224.001 -2224.001 -2069.9914 172.61416 -12.534002 -6370.0543 -2224.001 0 782500 -2224.1509 -2224.1509 -303.6777 -672.71396 -401.441 163.12185 -2224.1509 0 782600 -2224.1597 -2224.1597 -179.63828 -267.38383 -52.47945 -219.05156 -2224.1597 0 782700 -2224.1603 -2224.1603 31.451105 82.925712 31.260627 -19.833024 -2224.1603 0 782800 -2224.1604 -2224.1604 3.4571831 2.074968 5.2832317 3.0133494 -2224.1604 0 782900 -2224.1604 -2224.1604 1.8502846 7.3681514 6.7022618 -8.5195594 -2224.1604 0 783000 -2224.1604 -2224.1604 -2.0537889 -1.6249233 -1.1724082 -3.3640351 -2224.1604 0 783100 -2224.1604 -2224.1604 0.036984448 0.065592729 -0.028381876 0.073742491 -2224.1604 0 783200 -2224.1604 -2224.1604 0.0023773447 -0.00053879097 0.0029326644 0.0047381608 -2224.1604 0 783300 -2224.1604 -2224.1604 0.0011625811 -0.0011550581 0.0016374598 0.0030053416 -2224.1604 0 783400 -2224.1604 -2224.1604 -1.2621987e-05 2.8450726e-06 -5.2609385e-05 1.189835e-05 -2224.1604 0 783420 -2224.1604 -2224.1604 1.5988384e-06 8.4949125e-07 2.3712404e-06 1.5757837e-06 -2224.1604 0 Loop time of 2.45572 on 1 procs for 967 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 = -2224.00100974 -2224.16039696 -2224.16039696 Force two-norm initial, final = 21.4528 1.31663e-08 Force max component initial, final = 21.0504 7.83212e-09 Final line search alpha, max atom move = 1 7.83212e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5234 | 1.5234 | 1.5234 | 0.0 | 62.03 Neigh | 0.62839 | 0.62839 | 0.62839 | 0.0 | 25.59 Comm | 0.096217 | 0.096217 | 0.096217 | 0.0 | 3.92 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.05 Other | | 0.2062 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 464 Dangerous builds = 331 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783420 -2225.5924 -2225.5924 -2248.3624 33.610774 36.309061 -6815.0071 -2225.5924 0 783500 -2225.7712 -2225.7712 272.82426 211.48782 632.67901 -25.694044 -2225.7712 0 783600 -2225.7761 -2225.7761 -28.750498 -33.721303 -20.535869 -31.994321 -2225.7761 0 783700 -2225.7762 -2225.7762 -1.3174547 0.45138076 -0.63618037 -3.7675646 -2225.7762 0 783800 -2225.7762 -2225.7762 -1.0977694 0.30999836 -1.6441891 -1.9591174 -2225.7762 0 783900 -2225.7762 -2225.7762 -1.1205848 -1.6024312 -1.2706832 -0.48864007 -2225.7762 0 784000 -2225.7762 -2225.7762 -0.11689382 0.18598075 -0.20515799 -0.33150423 -2225.7762 0 784100 -2225.7762 -2225.7762 0.16400495 0.41554893 -0.15280209 0.22926799 -2225.7762 0 784200 -2225.7762 -2225.7762 -0.03463404 -0.089775689 0.028467047 -0.04259348 -2225.7762 0 784300 -2225.7762 -2225.7762 -0.0078782161 -0.016976557 0.014949053 -0.021607145 -2225.7762 0 784400 -2225.7762 -2225.7762 0.021619989 0.032183221 0.015287748 0.017388998 -2225.7762 0 784500 -2225.7762 -2225.7762 -0.00065013348 -0.00025784488 7.1918069e-05 -0.0017644736 -2225.7762 0 784600 -2225.7762 -2225.7762 -3.7611518e-06 -8.5113303e-07 -4.4930804e-07 -9.9830143e-06 -2225.7762 0 784648 -2225.7762 -2225.7762 7.3019289e-07 3.7004709e-07 9.1863154e-07 9.0190003e-07 -2225.7762 0 Loop time of 2.81187 on 1 procs for 1228 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 = -2225.59240361 -2225.77622434 -2225.77622434 Force two-norm initial, final = 22.9368 4.50101e-09 Force max component initial, final = 22.5083 3.03244e-09 Final line search alpha, max atom move = 1 3.03244e-09 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.945 | 1.945 | 1.945 | 0.0 | 69.17 Neigh | 0.50525 | 0.50525 | 0.50525 | 0.0 | 17.97 Comm | 0.095012 | 0.095012 | 0.095012 | 0.0 | 3.38 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.01 Modify | 0.0015244 | 0.0015244 | 0.0015244 | 0.0 | 0.05 Other | | 0.2648 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 428 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784648 -2227.2704 -2227.2704 -2321.7327 -195.10538 93.539706 -6863.6326 -2227.2704 0 784700 -2227.454 -2227.454 -1.1953842 540.25449 -27.456903 -516.38374 -2227.454 0 784800 -2227.4622 -2227.4622 -20.197479 -28.144591 31.623544 -64.07139 -2227.4622 0 784900 -2227.4625 -2227.4625 -0.90482999 -0.73082483 -2.6236308 0.63996567 -2227.4625 0 785000 -2227.4625 -2227.4625 0.43346804 3.7298359 -5.4241714 2.9947396 -2227.4625 0 785100 -2227.4625 -2227.4625 -0.58526992 -2.4215291 4.4165355 -3.7508162 -2227.4625 0 785200 -2227.4625 -2227.4625 -1.4411244 -3.0524913 0.43777515 -1.7086572 -2227.4625 0 785300 -2227.4625 -2227.4625 0.23538018 1.2784361 -0.32778824 -0.24450732 -2227.4625 0 785400 -2227.4625 -2227.4625 0.011432323 0.1370707 0.017719894 -0.12049362 -2227.4625 0 785500 -2227.4625 -2227.4625 -0.10521906 -0.21570997 -0.31443565 0.21448845 -2227.4625 0 785600 -2227.4625 -2227.4625 -0.0043805816 -0.0075061848 0.0092095554 -0.014845115 -2227.4625 0 785700 -2227.4625 -2227.4625 -0.00097634099 0.011895666 -0.015873488 0.0010487996 -2227.4625 0 785800 -2227.4625 -2227.4625 5.8558768e-06 9.6417411e-05 9.7003262e-06 -8.8550107e-05 -2227.4625 0 785900 -2227.4625 -2227.4625 1.3921783e-05 1.8859893e-05 1.3977091e-05 8.9283655e-06 -2227.4625 0 786000 -2227.4625 -2227.4625 9.7288123e-08 -1.7850963e-07 3.2418902e-07 1.4618498e-07 -2227.4625 0 786100 -2227.4625 -2227.4625 -5.4700944e-09 5.7549128e-10 -1.69389e-08 -4.6874121e-11 -2227.4625 0 786101 -2227.4625 -2227.4625 2.6251398e-08 5.368393e-08 2.0382341e-09 2.303203e-08 -2227.4625 0 Loop time of 4.69733 on 1 procs for 1453 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 = -2227.27038103 -2227.46248011 -2227.46248011 Force two-norm initial, final = 23.1168 1.9598e-10 Force max component initial, final = 22.6558 1.7708e-10 Final line search alpha, max atom move = 1 1.7708e-10 Iterations, force evaluations = 1453 2906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1978 | 3.1978 | 3.1978 | 0.0 | 68.08 Neigh | 0.86719 | 0.86719 | 0.86719 | 0.0 | 18.46 Comm | 0.17191 | 0.17191 | 0.17191 | 0.0 | 3.66 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.01 Modify | 0.0019109 | 0.0019109 | 0.0019109 | 0.0 | 0.04 Other | | 0.4581 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 490 Dangerous builds = 335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786101 -2228.9168 -2228.9168 -2260.8624 -490.92011 220.36741 -6512.0344 -2228.9168 0 786200 -2229.0873 -2229.0873 68.942519 433.75246 -255.31436 28.389455 -2229.0873 0 786300 -2229.0911 -2229.0911 -9.0336318 0.14573337 -1.6089248 -25.637704 -2229.0911 0 786400 -2229.0912 -2229.0912 1.4193815 1.8973891 1.1093596 1.2513958 -2229.0912 0 786500 -2229.0912 -2229.0912 -15.205391 -9.7568888 -22.309225 -13.550059 -2229.0912 0 786600 -2229.0912 -2229.0912 3.9751664 8.5727344 0.89106708 2.4616977 -2229.0912 0 786700 -2229.0912 -2229.0912 -0.0095180069 -0.030576314 0.032820434 -0.03079814 -2229.0912 0 786800 -2229.0912 -2229.0912 0.026700241 0.0024185729 -0.0083102716 0.085992423 -2229.0912 0 786842 -2229.0912 -2229.0912 1.8279012e-05 0.00018590291 -2.4815426e-05 -0.00010625045 -2229.0912 0 Loop time of 2.52767 on 1 procs for 741 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 = -2228.91684575 -2229.09119561 -2229.09119561 Force two-norm initial, final = 21.9921 5.26147e-06 Force max component initial, final = 21.483 9.48982e-07 Final line search alpha, max atom move = 1 9.48982e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3902 | 1.3902 | 1.3902 | 0.0 | 55.00 Neigh | 0.77365 | 0.77365 | 0.77365 | 0.0 | 30.61 Comm | 0.1662 | 0.1662 | 0.1662 | 0.0 | 6.58 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.04 Other | | 0.1965 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 420 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786842 -2230.3527 -2230.3527 -1924.2888 -782.18097 467.31527 -5458.0006 -2230.3527 0 786900 -2230.4685 -2230.4685 103.16306 -131.51774 418.0874 22.919527 -2230.4685 0 787000 -2230.4753 -2230.4753 175.3503 92.551936 97.941329 335.55764 -2230.4753 0 787100 -2230.4758 -2230.4758 17.581532 -10.617931 39.818653 23.543875 -2230.4758 0 787200 -2230.4759 -2230.4759 -1.5875018 -3.734787 -0.27776726 -0.74995111 -2230.4759 0 787300 -2230.4759 -2230.4759 0.202577 1.9629666 -0.62299318 -0.73224244 -2230.4759 0 787400 -2230.4759 -2230.4759 -0.13984228 0.062388273 -0.31373535 -0.16817975 -2230.4759 0 787500 -2230.4759 -2230.4759 -0.62167527 -1.5317024 -0.76265494 0.4293315 -2230.4759 0 787600 -2230.4759 -2230.4759 -0.065241862 -0.0852444 -0.031579228 -0.078901959 -2230.4759 0 787700 -2230.4759 -2230.4759 -0.002738034 0.0078480895 -0.021804959 0.0057427679 -2230.4759 0 Loop time of 2.08087 on 1 procs for 858 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 = -2230.3527493 -2230.47588734 -2230.47588734 Force two-norm initial, final = 18.6211 8.01253e-05 Force max component initial, final = 17.9962 7.18615e-05 Final line search alpha, max atom move = 1 7.18615e-05 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1577 | 1.1577 | 1.1577 | 0.0 | 55.63 Neigh | 0.63805 | 0.63805 | 0.63805 | 0.0 | 30.66 Comm | 0.1169 | 0.1169 | 0.1169 | 0.0 | 5.62 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.05 Other | | 0.1669 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 528 Dangerous builds = 392 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787700 -2231.3523 -2231.3523 -1329.3259 -1068.3051 771.4329 -3691.1056 -2231.3523 0 787800 -2231.407 -2231.407 4.7851946 149.87835 25.754726 -161.27749 -2231.407 0 787900 -2231.4079 -2231.4079 -32.335761 -50.066151 -69.135014 22.193882 -2231.4079 0 788000 -2231.4079 -2231.4079 -0.72464607 -1.0936917 -0.86590642 -0.21434004 -2231.4079 0 788100 -2231.4079 -2231.4079 -4.6633813 0.61040912 -14.294697 -0.30585594 -2231.4079 0 788200 -2231.4079 -2231.4079 0.56172307 0.68222404 0.34273081 0.66021437 -2231.4079 0 788300 -2231.4079 -2231.4079 0.2218409 0.25172019 0.21960163 0.19420086 -2231.4079 0 788400 -2231.4079 -2231.4079 0.013794695 0.041676542 -0.032184626 0.031892169 -2231.4079 0 788500 -2231.4079 -2231.4079 -0.00012209863 0.00072568826 0.0017702904 -0.0028622746 -2231.4079 0 788568 -2231.4079 -2231.4079 0.0003686874 6.2681095e-06 2.865715e-05 0.0010711369 -2231.4079 0 Loop time of 1.70318 on 1 procs for 868 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 = -2231.35233644 -2231.40793867 -2231.40793867 Force two-norm initial, final = 13.1667 4.98809e-06 Force max component initial, final = 12.1652 3.53051e-06 Final line search alpha, max atom move = 1 3.53051e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0308 | 1.0308 | 1.0308 | 0.0 | 60.52 Neigh | 0.46699 | 0.46699 | 0.46699 | 0.0 | 27.42 Comm | 0.07412 | 0.07412 | 0.07412 | 0.0 | 4.35 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.06 Other | | 0.13 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 450 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788568 -2231.7472 -2231.7472 -529.51061 -1312.7072 1110.5682 -1386.3928 -2231.7472 0 788600 -2231.7548 -2231.7548 -24.693621 -8.3397933 -51.752629 -13.98844 -2231.7548 0 788700 -2231.7552 -2231.7552 -13.865111 30.145973 -74.893331 3.1520231 -2231.7552 0 788800 -2231.7553 -2231.7553 -0.20435708 0.34928855 -2.694055 1.7316952 -2231.7553 0 788900 -2231.7553 -2231.7553 -0.9233685 -0.25580718 0.10230086 -2.6165992 -2231.7553 0 789000 -2231.7553 -2231.7553 -0.17903717 -0.46739807 -0.36571729 0.29600387 -2231.7553 0 789100 -2231.7553 -2231.7553 -0.014685895 -0.57333773 -0.31764188 0.84692193 -2231.7553 0 789184 -2231.7553 -2231.7553 0.002888371 0.0030163157 0.0040096332 0.0016391641 -2231.7553 0 Loop time of 2.07779 on 1 procs for 616 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.74722505 -2231.75533713 -2231.75533713 Force two-norm initial, final = 7.34105 2.94421e-05 Force max component initial, final = 4.56801 1.32077e-05 Final line search alpha, max atom move = 1 1.32077e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2867 | 1.2867 | 1.2867 | 0.0 | 61.93 Neigh | 0.49062 | 0.49062 | 0.49062 | 0.0 | 23.61 Comm | 0.099997 | 0.099997 | 0.099997 | 0.0 | 4.81 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.04 Other | | 0.1995 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 282 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789184 -2231.5325 -2231.5325 282.0183 -1425.6295 1359.2128 912.47159 -2231.5325 0 789200 -2231.5363 -2231.5363 29.643301 103.6648 77.885292 -92.620192 -2231.5363 0 789300 -2231.5369 -2231.5369 1.5812594 -0.6594256 1.6238587 3.7793451 -2231.5369 0 789400 -2231.5369 -2231.5369 -2.2781347 -6.8000616 -0.9548781 0.92053564 -2231.5369 0 789500 -2231.5369 -2231.5369 0.10579594 0.11425685 0.073401348 0.12972962 -2231.5369 0 789600 -2231.5369 -2231.5369 0.46366016 0.2516971 0.48191728 0.6573661 -2231.5369 0 789700 -2231.5369 -2231.5369 -0.097895656 -0.084861892 -0.11848571 -0.090339367 -2231.5369 0 789800 -2231.5369 -2231.5369 0.084395827 0.061661489 0.019856336 0.17166966 -2231.5369 0 789871 -2231.5369 -2231.5369 -0.13611147 -0.095151873 -0.26101371 -0.05216882 -2231.5369 0 Loop time of 2.076 on 1 procs for 687 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 = -2231.53251763 -2231.53687413 -2231.53687413 Force two-norm initial, final = 7.18366 0.000971105 Force max component initial, final = 4.6968 0.000859808 Final line search alpha, max atom move = 1 0.000859808 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2815 | 1.2815 | 1.2815 | 0.0 | 61.73 Neigh | 0.51943 | 0.51943 | 0.51943 | 0.0 | 25.02 Comm | 0.077739 | 0.077739 | 0.077739 | 0.0 | 3.74 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.05 Other | | 0.1961 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 206 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789871 -2230.873 -2230.873 976.74161 -1340.8651 1468.2589 2802.8311 -2230.873 0 789900 -2230.8989 -2230.8989 -540.46512 -177.23482 -1196.8293 -247.33125 -2230.8989 0 790000 -2230.9021 -2230.9021 2.4103777 -10.040367 9.4954876 7.7760121 -2230.9021 0 790100 -2230.9021 -2230.9021 0.65436437 0.89438672 0.4695047 0.59920169 -2230.9021 0 790200 -2230.9021 -2230.9021 0.32233243 -0.082382736 0.2784903 0.77088974 -2230.9021 0 790300 -2230.9021 -2230.9021 4.1555634 8.5091331 2.1197923 1.8377647 -2230.9021 0 790400 -2230.9021 -2230.9021 0.1801755 0.51869906 -0.21258019 0.23440764 -2230.9021 0 790500 -2230.9021 -2230.9021 0.051584403 -0.25879039 0.2372573 0.17628629 -2230.9021 0 790600 -2230.9021 -2230.9021 -0.010996233 -0.07933181 0.05669558 -0.010352469 -2230.9021 0 790700 -2230.9021 -2230.9021 -1.4753382e-05 4.2704496e-05 -5.028464e-05 -3.6680001e-05 -2230.9021 0 790800 -2230.9021 -2230.9021 -1.7784843e-06 -2.6147786e-06 -2.7589374e-06 3.8263161e-08 -2230.9021 0 790900 -2230.9021 -2230.9021 4.4486426e-07 5.1550587e-07 3.4271666e-07 4.7637026e-07 -2230.9021 0 790943 -2230.9021 -2230.9021 9.9708665e-08 8.7926167e-08 1.9859731e-08 1.913401e-07 -2230.9021 0 Loop time of 3.01807 on 1 procs for 1072 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 = -2230.87298439 -2230.90209275 -2230.90209275 Force two-norm initial, final = 11.4897 7.00017e-10 Force max component initial, final = 9.23455 6.30376e-10 Final line search alpha, max atom move = 1 6.30376e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1964 | 2.1964 | 2.1964 | 0.0 | 72.77 Neigh | 0.3487 | 0.3487 | 0.3487 | 0.0 | 11.55 Comm | 0.13032 | 0.13032 | 0.13032 | 0.0 | 4.32 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 0.05 Other | | 0.3409 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 276 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790943 -2229.9962 -2229.9962 1373.1458 -1195.2507 1427.0347 3887.6533 -2229.9962 0 791000 -2230.0462 -2230.0462 -18.664579 -136.20219 38.049004 42.159451 -2230.0462 0 791100 -2230.0483 -2230.0483 -2.0856922 3.7891551 -9.7396531 -0.30657876 -2230.0483 0 791200 -2230.0483 -2230.0483 1.3399524 3.0115829 1.9655795 -0.95730539 -2230.0483 0 791300 -2230.0483 -2230.0483 0.94537981 0.9465903 0.36700976 1.5225394 -2230.0483 0 791400 -2230.0484 -2230.0484 -0.77153029 -0.702565 -0.49687221 -1.1151537 -2230.0484 0 791500 -2230.0484 -2230.0484 0.005869644 0.025276559 0.0010149469 -0.0086825738 -2230.0484 0 791600 -2230.0484 -2230.0484 3.9925971e-06 -3.1754647e-05 4.814536e-06 3.8917902e-05 -2230.0484 0 791665 -2230.0484 -2230.0484 2.3494984e-07 -1.1494101e-05 1.3509762e-05 -1.3108112e-06 -2230.0484 0 Loop time of 2.06581 on 1 procs for 722 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 = -2229.99618305 -2230.04835118 -2230.04835118 Force two-norm initial, final = 14.451 6.80904e-08 Force max component initial, final = 12.8111 4.45252e-08 Final line search alpha, max atom move = 1 4.45252e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3203 | 1.3203 | 1.3203 | 0.0 | 63.91 Neigh | 0.48976 | 0.48976 | 0.48976 | 0.0 | 23.71 Comm | 0.067169 | 0.067169 | 0.067169 | 0.0 | 3.25 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.05 Other | | 0.1873 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 Neighbor list builds = 338 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791665 -2229.0838 -2229.0838 1472.5492 -1027.9888 1299.8062 4145.8302 -2229.0838 0 791700 -2229.137 -2229.137 4.0911544 329.98664 -69.879683 -247.8335 -2229.137 0 791800 -2229.142 -2229.142 17.901717 12.596657 2.6698629 38.438632 -2229.142 0 791900 -2229.1425 -2229.1425 -2.2502375 0.30068746 -2.8232991 -4.2281007 -2229.1425 0 792000 -2229.1425 -2229.1425 1.2696264 3.1363932 1.8363388 -1.1638527 -2229.1425 0 792100 -2229.1425 -2229.1425 -0.15953825 -0.33795927 0.12927424 -0.2699297 -2229.1425 0 792200 -2229.1425 -2229.1425 0.49096272 -0.11687319 1.024469 0.56529235 -2229.1425 0 792300 -2229.1425 -2229.1425 -0.22301936 -0.49211477 -0.67034983 0.4934065 -2229.1425 0 792359 -2229.1425 -2229.1425 0.085572586 0.040660722 0.19401742 0.022039611 -2229.1425 0 Loop time of 2.53547 on 1 procs for 694 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 = -2229.08378051 -2229.14249822 -2229.14249822 Force two-norm initial, final = 14.988 0.000730357 Force max component initial, final = 13.6654 0.000639646 Final line search alpha, max atom move = 1 0.000639646 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4312 | 1.4312 | 1.4312 | 0.0 | 56.45 Neigh | 0.75852 | 0.75852 | 0.75852 | 0.0 | 29.92 Comm | 0.10333 | 0.10333 | 0.10333 | 0.0 | 4.08 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.04 Other | | 0.2413 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 386 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792359 -2228.2462 -2228.2462 1373.9662 -856.73033 1099.9785 3878.6503 -2228.2462 0 792400 -2228.2942 -2228.2942 -24.606436 -7.5614632 -18.340453 -47.917393 -2228.2942 0 792500 -2228.2972 -2228.2972 15.209469 15.119422 1.5772705 28.931714 -2228.2972 0 792600 -2228.2974 -2228.2974 1.1269585 -2.6391497 6.1622138 -0.14218863 -2228.2974 0 792700 -2228.2974 -2228.2974 0.56591955 1.3835091 -1.257495 1.5717446 -2228.2974 0 792800 -2228.2974 -2228.2974 1.1230352 0.61738175 2.4317047 0.32001911 -2228.2974 0 792900 -2228.2974 -2228.2974 -0.30014524 1.5637203 1.1967014 -3.6608574 -2228.2974 0 792999 -2228.2974 -2228.2974 0.25873864 0.31020564 0.24554337 0.22046692 -2228.2974 0 Loop time of 2.60584 on 1 procs for 640 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.24622732 -2228.29738771 -2228.29738771 Force two-norm initial, final = 13.8451 0.00150554 Force max component initial, final = 12.7884 0.00102317 Final line search alpha, max atom move = 1 0.00102317 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5223 | 1.5223 | 1.5223 | 0.0 | 58.42 Neigh | 0.77434 | 0.77434 | 0.77434 | 0.0 | 29.72 Comm | 0.10968 | 0.10968 | 0.10968 | 0.0 | 4.21 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.04 Other | | 0.1984 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 374 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792999 -2227.5415 -2227.5415 1165.3833 -683.14086 872.14937 3307.1412 -2227.5415 0 793000 -2227.5434 -2227.5434 -707.8789 -1073.2016 -610.06579 -440.36927 -2227.5434 0 793100 -2227.5783 -2227.5783 -16.50322 -15.794643 -20.319104 -13.395913 -2227.5783 0 793200 -2227.5786 -2227.5786 35.354754 14.344539 51.056737 40.662987 -2227.5786 0 793300 -2227.5786 -2227.5786 -0.053874158 -0.72706514 -0.13002521 0.69546787 -2227.5786 0 793400 -2227.5786 -2227.5786 -7.3258047 -10.478245 -7.1721193 -4.32705 -2227.5786 0 793500 -2227.5786 -2227.5786 9.1733783 5.7579574 -8.2315185 29.993696 -2227.5786 0 793600 -2227.5786 -2227.5786 -0.37521393 -0.099760803 -0.77481048 -0.2510705 -2227.5786 0 793700 -2227.5786 -2227.5786 0.063100774 0.08672177 0.068102613 0.034477938 -2227.5786 0 793752 -2227.5786 -2227.5786 0.00013341215 -0.001074319 0.00048001947 0.00099453594 -2227.5786 0 Loop time of 2.96021 on 1 procs for 753 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 = -2227.54151708 -2227.57863601 -2227.57863601 Force two-norm initial, final = 11.7188 8.08374e-06 Force max component initial, final = 10.907 3.54422e-06 Final line search alpha, max atom move = 1 3.54422e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8459 | 1.8459 | 1.8459 | 0.0 | 62.36 Neigh | 0.75055 | 0.75055 | 0.75055 | 0.0 | 25.35 Comm | 0.11692 | 0.11692 | 0.11692 | 0.0 | 3.95 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.03 Other | | 0.2457 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 404 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793752 -2227.0019 -2227.0019 935.94601 -453.11353 671.56418 2589.3874 -2227.0019 0 793800 -2227.0231 -2227.0231 -26.043336 -44.512318 79.238503 -112.85619 -2227.0231 0 793900 -2227.0243 -2227.0243 0.91298018 -10.307363 9.042539 4.0037645 -2227.0243 0 794000 -2227.0244 -2227.0244 -16.191654 -7.7812299 -40.414458 -0.37927483 -2227.0244 0 794100 -2227.0244 -2227.0244 0.66445872 -0.30068409 1.1956944 1.0983659 -2227.0244 0 794200 -2227.0244 -2227.0244 0.4250668 1.4018971 0.47790362 -0.60460029 -2227.0244 0 794300 -2227.0244 -2227.0244 -0.33231556 -0.099826706 -0.35149992 -0.54562006 -2227.0244 0 794316 -2227.0244 -2227.0244 -0.0048930824 -0.041885493 0.022616886 0.0045893606 -2227.0244 0 Loop time of 1.97441 on 1 procs for 564 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 = -2227.00186898 -2227.02436982 -2227.02436982 Force two-norm initial, final = 9.11448 0.000297324 Force max component initial, final = 8.54189 0.000138205 Final line search alpha, max atom move = 1 0.000138205 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 52.30 Neigh | 0.73822 | 0.73822 | 0.73822 | 0.0 | 37.39 Comm | 0.080999 | 0.080999 | 0.080999 | 0.0 | 4.10 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.04 Other | | 0.1216 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48342 ave 48342 max 48342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48342 Ave neighs/atom = 416.741 Neighbor list builds = 370 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794316 -2226.6418 -2226.6418 583.87702 -361.50193 411.50535 1701.6276 -2226.6418 0 794400 -2226.6516 -2226.6516 -10.439917 1.820237 -27.330211 -5.8097761 -2226.6516 0 794500 -2226.6518 -2226.6518 -2.4789188 0.7014001 -4.8832649 -3.2548915 -2226.6518 0 794600 -2226.6518 -2226.6518 -1.8198841 -1.1715292 -1.960226 -2.327897 -2226.6518 0 794700 -2226.6518 -2226.6518 -0.16247892 -0.12385113 -0.19620212 -0.16738352 -2226.6518 0 794800 -2226.6518 -2226.6518 0.31080831 0.60873186 0.18645276 0.1372403 -2226.6518 0 794900 -2226.6518 -2226.6518 0.031988669 -0.014680827 0.003197218 0.10744962 -2226.6518 0 795000 -2226.6518 -2226.6518 0.078410584 0.22248351 0.10049398 -0.087745739 -2226.6518 0 795026 -2226.6518 -2226.6518 0.20429491 0.17442515 0.030102828 0.40835673 -2226.6518 0 Loop time of 2.42612 on 1 procs for 710 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 = -2226.64178817 -2226.65181463 -2226.65181463 Force two-norm initial, final = 6.00806 0.00148406 Force max component initial, final = 5.61443 0.00134733 Final line search alpha, max atom move = 1 0.00134733 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5497 | 1.5497 | 1.5497 | 0.0 | 63.87 Neigh | 0.46248 | 0.46248 | 0.46248 | 0.0 | 19.06 Comm | 0.15844 | 0.15844 | 0.15844 | 0.0 | 6.53 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.04 Other | | 0.2544 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 276 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795026 -2226.4677 -2226.4677 298.08153 -147.91 201.43633 840.71826 -2226.4677 0 795100 -2226.4701 -2226.4701 38.749056 14.799951 31.522577 69.924639 -2226.4701 0 795200 -2226.4701 -2226.4701 0.41079625 2.7816791 -0.8118122 -0.73747817 -2226.4701 0 795300 -2226.4701 -2226.4701 0.38580421 2.2125042 3.7576304 -4.8127219 -2226.4701 0 795400 -2226.4701 -2226.4701 0.20978995 0.020234908 0.081595981 0.52753895 -2226.4701 0 795500 -2226.4701 -2226.4701 0.10110361 0.18695376 0.2256153 -0.10925823 -2226.4701 0 795600 -2226.4701 -2226.4701 0.017105455 -0.067683221 0.0047268695 0.11427272 -2226.4701 0 795700 -2226.4701 -2226.4701 0.025623774 -0.0087819086 0.088929865 -0.0032766334 -2226.4701 0 795800 -2226.4701 -2226.4701 -0.0056491834 -0.0070372131 0.0022153237 -0.012125661 -2226.4701 0 795900 -2226.4701 -2226.4701 -0.0016948194 -0.015338129 -0.0088519165 0.019105587 -2226.4701 0 795918 -2226.4701 -2226.4701 -0.004227371 0.0040808642 -0.0073448409 -0.0094181363 -2226.4701 0 Loop time of 2.57424 on 1 procs for 892 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 = -2226.46768469 -2226.47013913 -2226.47013913 Force two-norm initial, final = 2.94775 4.69553e-05 Force max component initial, final = 2.77425 3.10783e-05 Final line search alpha, max atom move = 1 3.10783e-05 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8551 | 1.8551 | 1.8551 | 0.0 | 72.06 Neigh | 0.36116 | 0.36116 | 0.36116 | 0.0 | 14.03 Comm | 0.11271 | 0.11271 | 0.11271 | 0.0 | 4.38 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.04 Other | | 0.2438 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 228 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795918 -2226.4806 -2226.4806 -13.916104 7.3556186 -8.5526472 -40.551282 -2226.4806 0 796000 -2226.4806 -2226.4806 -0.78665857 -0.94070577 0.020052903 -1.4393228 -2226.4806 0 796100 -2226.4806 -2226.4806 -0.029162728 0.024520534 -0.059945944 -0.052062773 -2226.4806 0 796200 -2226.4806 -2226.4806 0.017662075 0.0079771235 -0.015199831 0.060208933 -2226.4806 0 796300 -2226.4806 -2226.4806 0.013063095 0.02162765 -0.0002811219 0.017842756 -2226.4806 0 796400 -2226.4806 -2226.4806 -3.9408543e-05 -0.00016299754 -0.00021033569 0.0002551076 -2226.4806 0 796500 -2226.4806 -2226.4806 5.4203229e-06 2.9693789e-05 -1.0176597e-05 -3.2562231e-06 -2226.4806 0 796600 -2226.4806 -2226.4806 -3.7146267e-07 1.8247546e-07 -5.2433479e-07 -7.7252869e-07 -2226.4806 0 796639 -2226.4806 -2226.4806 -2.284756e-08 -1.9333927e-08 -2.8612919e-08 -2.0595834e-08 -2226.4806 0 Loop time of 1.91983 on 1 procs for 721 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 = -2226.48056022 -2226.4805654 -2226.4805654 Force two-norm initial, final = 0.141076 1.46189e-10 Force max component initial, final = 0.133822 9.44244e-11 Final line search alpha, max atom move = 1 9.44244e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6252 | 1.6252 | 1.6252 | 0.0 | 84.65 Neigh | 0.058648 | 0.058648 | 0.058648 | 0.0 | 3.05 Comm | 0.068664 | 0.068664 | 0.068664 | 0.0 | 3.58 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.05 Other | | 0.1661 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796639 -2226.6813 -2226.6813 -313.10541 172.39712 -202.30608 -909.40727 -2226.6813 0 796700 -2226.684 -2226.684 5.9432584 -0.93395537 -7.1775858 25.941316 -2226.684 0 796800 -2226.6842 -2226.6842 -15.951698 -23.128839 -9.7400801 -14.986174 -2226.6842 0 796900 -2226.6842 -2226.6842 -3.4325413 1.5905964 -7.5042615 -4.3839589 -2226.6842 0 797000 -2226.6842 -2226.6842 0.31825234 0.32450982 0.53050659 0.099740599 -2226.6842 0 797100 -2226.6842 -2226.6842 0.0012910065 -0.00035882199 0.0012795022 0.0029523392 -2226.6842 0 797200 -2226.6842 -2226.6842 0.0012091899 0.0021621656 -0.002419359 0.0038847632 -2226.6842 0 797273 -2226.6842 -2226.6842 -9.0392128e-06 -7.273401e-06 -1.7161247e-05 -2.6829904e-06 -2226.6842 0 Loop time of 1.85529 on 1 procs for 634 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 = -2226.68127762 -2226.68416025 -2226.68416025 Force two-norm initial, final = 3.18226 9.87971e-08 Force max component initial, final = 3.0011 5.66295e-08 Final line search alpha, max atom move = 1 5.66295e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0583 | 1.0583 | 1.0583 | 0.0 | 57.04 Neigh | 0.56638 | 0.56638 | 0.56638 | 0.0 | 30.53 Comm | 0.087726 | 0.087726 | 0.087726 | 0.0 | 4.73 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.05 Other | | 0.1419 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 258 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797273 -2227.0681 -2227.0681 -593.13892 343.32972 -418.23944 -1704.5071 -2227.0681 0 797300 -2227.0775 -2227.0775 13.83396 42.923761 -2.593161 1.1712812 -2227.0775 0 797400 -2227.0786 -2227.0786 -5.0877421 -3.4710273 -8.7345969 -3.0576022 -2227.0786 0 797500 -2227.0787 -2227.0787 0.42274671 -3.3986978 0.54091122 4.1260268 -2227.0787 0 797600 -2227.0787 -2227.0787 -1.0697827 -1.8994104 -0.032383821 -1.2775539 -2227.0787 0 797700 -2227.0787 -2227.0787 -0.0087250494 0.076897881 0.010538408 -0.11361144 -2227.0787 0 797800 -2227.0787 -2227.0787 -0.791761 0.01919183 -2.1398189 -0.25465596 -2227.0787 0 797900 -2227.0787 -2227.0787 0.0012439563 -0.036903349 0.033750889 0.0068843289 -2227.0787 0 798000 -2227.0787 -2227.0787 0.0028657644 0.0039109982 0.0045971593 8.9135562e-05 -2227.0787 0 798060 -2227.0787 -2227.0787 -0.0057639297 -0.014554502 -0.0014567783 -0.0012805088 -2227.0787 0 Loop time of 3.13691 on 1 procs for 787 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 = -2227.06806582 -2227.07868028 -2227.07868028 Force two-norm initial, final = 6.00904 5.08777e-05 Force max component initial, final = 5.62458 4.80195e-05 Final line search alpha, max atom move = 1 4.80195e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9759 | 1.9759 | 1.9759 | 0.0 | 62.99 Neigh | 0.73829 | 0.73829 | 0.73829 | 0.0 | 23.54 Comm | 0.11433 | 0.11433 | 0.11433 | 0.0 | 3.64 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.04 Other | | 0.307 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 324 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798060 -2227.6316 -2227.6316 -859.82626 475.16683 -608.48752 -2446.1581 -2227.6316 0 798100 -2227.6524 -2227.6524 -19.5516 -266.57767 -84.423195 292.34606 -2227.6524 0 798200 -2227.6538 -2227.6538 25.062007 0.63206069 54.297148 20.256814 -2227.6538 0 798300 -2227.6539 -2227.6539 -0.8957858 0.35483265 -2.132541 -0.90964909 -2227.6539 0 798400 -2227.6539 -2227.6539 -1.2372327 -4.6299589 0.99614507 -0.077884407 -2227.6539 0 798500 -2227.6539 -2227.6539 1.3959667 2.5518798 1.9408848 -0.30486449 -2227.6539 0 798600 -2227.6539 -2227.6539 0.11769377 0.094997646 0.1258751 0.13220856 -2227.6539 0 798700 -2227.6539 -2227.6539 -0.0029946263 -0.01568532 -0.012306912 0.019008353 -2227.6539 0 798800 -2227.6539 -2227.6539 -0.033105384 -0.017960474 -0.040973658 -0.04038202 -2227.6539 0 798900 -2227.6539 -2227.6539 -0.00045055204 0.0037015377 -0.010851633 0.0057984392 -2227.6539 0 799000 -2227.6539 -2227.6539 0.0029991426 0.0046075965 -0.00098651153 0.005376343 -2227.6539 0 799081 -2227.6539 -2227.6539 0.0074670723 0.00080920756 0.016053576 0.0055384328 -2227.6539 0 Loop time of 3.06641 on 1 procs for 1021 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 = -2227.63156594 -2227.65389932 -2227.65389932 Force two-norm initial, final = 8.61956 5.88117e-05 Force max component initial, final = 8.07084 5.29582e-05 Final line search alpha, max atom move = 1 5.29582e-05 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.216 | 2.216 | 2.216 | 0.0 | 72.27 Neigh | 0.41332 | 0.41332 | 0.41332 | 0.0 | 13.48 Comm | 0.13304 | 0.13304 | 0.13304 | 0.0 | 4.34 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.04 Other | | 0.3025 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 307 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799081 -2228.3534 -2228.3534 -1082.3198 630.14339 -801.72073 -3075.382 -2228.3534 0 799100 -2228.3846 -2228.3846 182.21018 257.3474 168.71841 120.56474 -2228.3846 0 799200 -2228.3892 -2228.3892 7.1123321 13.016623 -3.379561 11.699934 -2228.3892 0 799300 -2228.3895 -2228.3895 0.72370229 1.751288 0.26627666 0.15354218 -2228.3895 0 799400 -2228.3895 -2228.3895 0.098549968 0.032679425 -0.22244028 0.48541076 -2228.3895 0 799500 -2228.3895 -2228.3895 -0.027204421 -0.049566444 0.35151523 -0.38356205 -2228.3895 0 799600 -2228.3895 -2228.3895 -0.4754951 0.35220799 -1.1133741 -0.66531917 -2228.3895 0 799700 -2228.3895 -2228.3895 -0.14221044 0.12965465 -0.44421185 -0.11207413 -2228.3895 0 799751 -2228.3895 -2228.3895 -0.055442921 -0.27351 -0.0255765 0.13275773 -2228.3895 0 Loop time of 1.77961 on 1 procs for 670 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.35340844 -2228.38949121 -2228.38949121 Force two-norm initial, final = 10.886 0.0011058 Force max component initial, final = 10.1449 0.000901961 Final line search alpha, max atom move = 1 0.000901961 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1492 | 1.1492 | 1.1492 | 0.0 | 64.57 Neigh | 0.41564 | 0.41564 | 0.41564 | 0.0 | 23.36 Comm | 0.097546 | 0.097546 | 0.097546 | 0.0 | 5.48 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.05 Other | | 0.1161 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 343 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799751 -2229.1996 -2229.1996 -1264.6487 755.90377 -1000.1541 -3549.6959 -2229.1996 0 799800 -2229.2446 -2229.2446 -585.07258 -477.95913 -403.38128 -873.87732 -2229.2446 0 799900 -2229.2483 -2229.2483 7.2471756 20.839179 -11.492332 12.39468 -2229.2483 0 800000 -2229.2483 -2229.2483 -1.5490303 21.624132 -4.8300507 -21.441173 -2229.2483 0 800100 -2229.2483 -2229.2483 -0.095695943 0.15087823 -0.37510308 -0.062862982 -2229.2483 0 800200 -2229.2483 -2229.2483 -1.3346858 -2.0988382 0.18849548 -2.0937148 -2229.2483 0 800300 -2229.2483 -2229.2483 -0.34603428 -0.026123526 -0.45266331 -0.559316 -2229.2483 0 800400 -2229.2483 -2229.2483 -0.10778669 0.28320389 -0.5091073 -0.097456668 -2229.2483 0 800500 -2229.2483 -2229.2483 0.18431214 0.15346375 0.41506323 -0.015590568 -2229.2483 0 800600 -2229.2483 -2229.2483 0.0069549418 0.043475073 -0.035226997 0.01261675 -2229.2483 0 800700 -2229.2483 -2229.2483 0.0072438343 0.06885045 -0.044591175 -0.0025277721 -2229.2483 0 800800 -2229.2483 -2229.2483 -0.00071678309 -0.034187051 -0.014429799 0.0464665 -2229.2483 0 800900 -2229.2483 -2229.2483 -0.0010679506 -0.00077614372 -0.0079934118 0.0055657037 -2229.2483 0 801000 -2229.2483 -2229.2483 -0.0013800796 -0.0010147152 -0.00072721801 -0.0023983057 -2229.2483 0 801086 -2229.2483 -2229.2483 0.006948282 0.008674309 0.0055620474 0.0066084896 -2229.2483 0 Loop time of 3.07421 on 1 procs for 1335 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 = -2229.1996088 -2229.2483494 -2229.2483494 Force two-norm initial, final = 12.6431 4.06762e-05 Force max component initial, final = 11.7068 2.85966e-05 Final line search alpha, max atom move = 1 2.85966e-05 Iterations, force evaluations = 1335 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1213 | 2.1213 | 2.1213 | 0.0 | 69.00 Neigh | 0.54668 | 0.54668 | 0.54668 | 0.0 | 17.78 Comm | 0.1475 | 0.1475 | 0.1475 | 0.0 | 4.80 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.01 Modify | 0.0016155 | 0.0016155 | 0.0016155 | 0.0 | 0.05 Other | | 0.2567 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 332 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801086 -2230.1059 -2230.1059 -1301.3524 945.30444 -1157.5895 -3691.7723 -2230.1059 0 801100 -2230.1503 -2230.1503 -81.799769 -148.55089 -30.318764 -66.529657 -2230.1503 0 801200 -2230.1593 -2230.1593 -108.9202 -51.339178 85.39735 -360.81877 -2230.1593 0 801300 -2230.1599 -2230.1599 21.276521 23.116857 19.490235 21.222471 -2230.1599 0 801400 -2230.16 -2230.16 -0.63554676 -0.83289266 -0.92207678 -0.15167084 -2230.16 0 801500 -2230.16 -2230.16 -0.34432479 -0.70804758 -0.3497514 0.024824628 -2230.16 0 801600 -2230.16 -2230.16 0.085618329 -0.041067628 0.15195136 0.14597125 -2230.16 0 801700 -2230.16 -2230.16 -0.0059918976 -0.38833474 -0.12950253 0.49986158 -2230.16 0 801735 -2230.16 -2230.16 0.075632559 0.099440347 0.0048656721 0.12259166 -2230.16 0 Loop time of 2.19491 on 1 procs for 649 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 = -2230.10586977 -2230.15998606 -2230.15998606 Force two-norm initial, final = 13.3707 0.000695436 Force max component initial, final = 12.1719 0.000404213 Final line search alpha, max atom move = 1 0.000404213 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4405 | 1.4405 | 1.4405 | 0.0 | 65.63 Neigh | 0.47942 | 0.47942 | 0.47942 | 0.0 | 21.84 Comm | 0.087245 | 0.087245 | 0.087245 | 0.0 | 3.97 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.04 Other | | 0.1866 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 312 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801735 -2230.9584 -2230.9584 -1219.1628 1091.9369 -1289.9738 -3459.4514 -2230.9584 0 801800 -2231.0044 -2231.0044 -251.91535 -118.6555 -110.22873 -526.86181 -2231.0044 0 801900 -2231.0056 -2231.0056 9.7483547 25.016739 -4.8524969 9.0808217 -2231.0056 0 802000 -2231.0056 -2231.0056 -3.0775637 -2.3356002 -3.2447942 -3.6522967 -2231.0056 0 802100 -2231.0056 -2231.0056 -0.86364227 -1.7134413 -0.29089771 -0.58658778 -2231.0056 0 802200 -2231.0056 -2231.0056 -0.10606716 0.11676371 -0.70654768 0.27158249 -2231.0056 0 802300 -2231.0056 -2231.0056 0.32439967 0.26032682 0.65441863 0.058453566 -2231.0056 0 802363 -2231.0056 -2231.0056 -0.051561689 -0.035757268 -0.060077714 -0.058850085 -2231.0056 0 Loop time of 2.15375 on 1 procs for 628 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 = -2230.9584237 -2231.00562992 -2231.00562992 Force two-norm initial, final = 12.9057 0.00039845 Force max component initial, final = 11.4027 0.000197997 Final line search alpha, max atom move = 1 0.000197997 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1592 | 1.1592 | 1.1592 | 0.0 | 53.82 Neigh | 0.75693 | 0.75693 | 0.75693 | 0.0 | 35.14 Comm | 0.088634 | 0.088634 | 0.088634 | 0.0 | 4.12 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.04 Other | | 0.148 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 388 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802363 -2231.5893 -2231.5893 -861.33956 1243.1579 -1347.3471 -2479.8295 -2231.5893 0 802400 -2231.6114 -2231.6114 269.00879 528.82025 -77.544079 355.75019 -2231.6114 0 802500 -2231.614 -2231.614 -8.0056933 -39.149968 -12.531503 27.664391 -2231.614 0 802600 -2231.6145 -2231.6145 -8.3052627 -36.909552 -5.3132592 17.307023 -2231.6145 0 802700 -2231.6146 -2231.6146 0.59906698 0.81719079 0.54496976 0.43504039 -2231.6146 0 802800 -2231.6146 -2231.6146 0.18819149 0.86386517 -0.87943856 0.58014786 -2231.6146 0 802900 -2231.6146 -2231.6146 -0.17794857 4.0762458 -2.1390431 -2.4710484 -2231.6146 0 803000 -2231.6146 -2231.6146 -0.087323097 0.12961703 -0.12724515 -0.26434117 -2231.6146 0 803008 -2231.6146 -2231.6146 0.22697913 0.40725082 0.20945832 0.064228237 -2231.6146 0 Loop time of 2.44478 on 1 procs for 645 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 = -2231.58927973 -2231.6145686 -2231.6145686 Force two-norm initial, final = 10.3067 0.00161033 Force max component initial, final = 8.17171 0.00134147 Final line search alpha, max atom move = 1 0.00134147 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3415 | 1.3415 | 1.3415 | 0.0 | 54.87 Neigh | 0.81257 | 0.81257 | 0.81257 | 0.0 | 33.24 Comm | 0.073941 | 0.073941 | 0.073941 | 0.0 | 3.02 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.04 Other | | 0.2157 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 386 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803008 -2231.7867 -2231.7867 -218.03887 1350.454 -1296.0689 -708.50172 -2231.7867 0 803100 -2231.7897 -2231.7897 -117.32418 -105.78484 -69.843958 -176.34375 -2231.7897 0 803200 -2231.7898 -2231.7898 -7.2971424 -10.246818 -5.4534346 -6.1911742 -2231.7898 0 803300 -2231.7898 -2231.7898 -0.75846542 -1.8968501 -0.3874308 0.0088846039 -2231.7898 0 803400 -2231.7898 -2231.7898 -1.9766558 -1.601096 -1.9536489 -2.3752224 -2231.7898 0 803500 -2231.7898 -2231.7898 -0.22825156 -0.31753554 -0.10414277 -0.26307636 -2231.7898 0 803600 -2231.7898 -2231.7898 -0.075296162 -0.067174657 -0.057003433 -0.1017104 -2231.7898 0 803700 -2231.7898 -2231.7898 -0.12174302 -0.22288392 -0.057056906 -0.085288248 -2231.7898 0 803800 -2231.7898 -2231.7898 -0.052107157 -0.097070173 -0.075482405 0.016231106 -2231.7898 0 803900 -2231.7898 -2231.7898 0.087218278 0.059748351 0.09160187 0.11030461 -2231.7898 0 804000 -2231.7898 -2231.7898 -0.0058491545 -0.006220869 0.0074154152 -0.01874201 -2231.7898 0 804100 -2231.7898 -2231.7898 0.0041651936 0.0071527207 -0.0017556764 0.0070985364 -2231.7898 0 804200 -2231.7898 -2231.7898 0.00010781762 0.0002612446 0.00080782691 -0.00074561866 -2231.7898 0 804300 -2231.7898 -2231.7898 1.0530368e-06 3.8024267e-07 1.5344492e-06 1.2444186e-06 -2231.7898 0 804355 -2231.7898 -2231.7898 6.1453586e-08 1.0049766e-07 8.1699724e-08 2.1633697e-09 -2231.7898 0 Loop time of 4.03386 on 1 procs for 1347 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 = -2231.78673962 -2231.78980077 -2231.78980077 Force two-norm initial, final = 6.61512 5.27211e-10 Force max component initial, final = 4.44933 3.31026e-10 Final line search alpha, max atom move = 1 3.31026e-10 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.039 | 3.039 | 3.039 | 0.0 | 75.34 Neigh | 0.37924 | 0.37924 | 0.37924 | 0.0 | 9.40 Comm | 0.19394 | 0.19394 | 0.19394 | 0.0 | 4.81 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.01 Modify | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.04 Other | | 0.4197 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 254 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804355 -2231.3766 -2231.3766 629.14625 1344.3484 -1125.8663 1668.9567 -2231.3766 0 804400 -2231.3869 -2231.3869 -16.126894 -18.943197 -14.386778 -15.050707 -2231.3869 0 804500 -2231.3875 -2231.3875 -14.950371 -5.0365739 -6.1818178 -33.632721 -2231.3875 0 804600 -2231.3875 -2231.3875 0.63404257 0.20787666 1.0769235 0.61732756 -2231.3875 0 804700 -2231.3875 -2231.3875 0.75691022 3.1073041 0.22664818 -1.0632216 -2231.3875 0 804800 -2231.3875 -2231.3875 -0.098794231 -0.020011005 0.06981333 -0.34618502 -2231.3875 0 804900 -2231.3875 -2231.3875 0.11343484 0.29519119 -0.14160928 0.18672261 -2231.3875 0 805000 -2231.3875 -2231.3875 -0.16022377 -0.31685526 -0.054859549 -0.1089565 -2231.3875 0 805100 -2231.3875 -2231.3875 0.044662247 0.0074468426 0.045718714 0.080821184 -2231.3875 0 805161 -2231.3875 -2231.3875 -0.0069083441 0.05139587 -0.033279106 -0.038841797 -2231.3875 0 Loop time of 2.11924 on 1 procs for 806 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 = -2231.37664725 -2231.38751657 -2231.38751657 Force two-norm initial, final = 8.0601 0.000240219 Force max component initial, final = 5.49846 0.000169323 Final line search alpha, max atom move = 1 0.000169323 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4771 | 1.4771 | 1.4771 | 0.0 | 69.70 Neigh | 0.3936 | 0.3936 | 0.3936 | 0.0 | 18.57 Comm | 0.081637 | 0.081637 | 0.081637 | 0.0 | 3.85 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.05 Other | | 0.1655 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 220 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805161 -2230.3372 -2230.3372 1571.8609 1202.4639 -849.42707 4362.5458 -2230.3372 0 805200 -2230.399 -2230.399 15.705744 -2.6902408 -19.356962 69.164433 -2230.399 0 805300 -2230.4037 -2230.4037 -5.8149768 -7.229733 -3.2794046 -6.9357929 -2230.4037 0 805400 -2230.4039 -2230.4039 0.70009987 1.2785117 0.36866226 0.45312567 -2230.4039 0 805500 -2230.4039 -2230.4039 0.64357913 3.165648 -4.0234417 2.7885311 -2230.4039 0 805600 -2230.4039 -2230.4039 -0.14962674 -0.18533736 -0.032101761 -0.2314411 -2230.4039 0 805700 -2230.4039 -2230.4039 -0.0754775 0.1030499 -0.074905591 -0.25457681 -2230.4039 0 805800 -2230.4039 -2230.4039 0.16315365 0.1552269 0.11284268 0.22139136 -2230.4039 0 805900 -2230.4039 -2230.4039 -0.72598151 -0.6298207 -0.4455538 -1.10257 -2230.4039 0 806000 -2230.4039 -2230.4039 -0.002987554 -0.080638526 0.21526496 -0.1435891 -2230.4039 0 806100 -2230.4039 -2230.4039 0.0012079744 -0.029005584 0.01965468 0.012974828 -2230.4039 0 806133 -2230.4039 -2230.4039 0.021990668 0.017963719 0.026119984 0.0218883 -2230.4039 0 Loop time of 2.56586 on 1 procs for 972 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 = -2230.33720705 -2230.40389205 -2230.40389205 Force two-norm initial, final = 15.4714 0.000167792 Force max component initial, final = 14.3743 8.60983e-05 Final line search alpha, max atom move = 1 8.60983e-05 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6838 | 1.6838 | 1.6838 | 0.0 | 65.62 Neigh | 0.48992 | 0.48992 | 0.48992 | 0.0 | 19.09 Comm | 0.20061 | 0.20061 | 0.20061 | 0.0 | 7.82 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.05 Other | | 0.1899 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48474 ave 48474 max 48474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48474 Ave neighs/atom = 417.879 Neighbor list builds = 320 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806133 -2228.8378 -2228.8378 2365.3843 954.68188 -538.31747 6679.7885 -2228.8378 0 806200 -2228.9778 -2228.9778 419.38056 -230.5113 325.68082 1162.9721 -2228.9778 0 806300 -2228.984 -2228.984 -160.75913 -24.868362 -288.87878 -168.53023 -2228.984 0 806400 -2228.9841 -2228.9841 0.72578539 1.4156386 1.724604 -0.96288639 -2228.9841 0 806500 -2228.9841 -2228.9841 -0.27239998 0.28537163 -0.95241186 -0.15015971 -2228.9841 0 806600 -2228.9841 -2228.9841 0.30013459 -0.043248816 0.65301622 0.29063636 -2228.9841 0 806700 -2228.9841 -2228.9841 -0.28449001 -0.67977914 -0.24268025 0.068989368 -2228.9841 0 806800 -2228.9841 -2228.9841 -0.0027015582 -0.31692162 0.12386404 0.18495291 -2228.9841 0 806900 -2228.9841 -2228.9841 0.018443638 -0.065562708 0.06305732 0.057836303 -2228.9841 0 806928 -2228.9841 -2228.9841 0.029216891 0.050566361 0.0084301225 0.02865419 -2228.9841 0 Loop time of 2.49258 on 1 procs for 795 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 = -2228.83779916 -2228.98411616 -2228.98411616 Force two-norm initial, final = 22.7779 0.000195765 Force max component initial, final = 22.0159 0.000166744 Final line search alpha, max atom move = 1 0.000166744 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4631 | 1.4631 | 1.4631 | 0.0 | 58.70 Neigh | 0.79618 | 0.79618 | 0.79618 | 0.0 | 31.94 Comm | 0.081608 | 0.081608 | 0.081608 | 0.0 | 3.27 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.04 Other | | 0.1504 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 Neighbor list builds = 386 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806928 -2227.1329 -2227.1329 2788.2621 569.99341 -291.32263 8086.1154 -2227.1329 0 807000 -2227.3297 -2227.3297 286.71296 273.4873 414.9954 171.65617 -2227.3297 0 807100 -2227.3381 -2227.3381 -11.17997 -11.765806 -13.464948 -8.3091573 -2227.3381 0 807200 -2227.3381 -2227.3381 -30.268033 -37.767046 -25.559064 -27.47799 -2227.3381 0 807300 -2227.3382 -2227.3382 -1.16774 -1.3700479 -1.0342564 -1.0989155 -2227.3382 0 807400 -2227.3382 -2227.3382 0.53642656 1.5185452 0.064072933 0.026661544 -2227.3382 0 807500 -2227.3382 -2227.3382 -0.10769377 -0.17677217 -0.048098676 -0.098210458 -2227.3382 0 807599 -2227.3382 -2227.3382 -0.11693916 -0.028136275 -0.14101933 -0.18166188 -2227.3382 0 Loop time of 1.93463 on 1 procs for 671 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 = -2227.13294178 -2227.33816267 -2227.33816267 Force two-norm initial, final = 27.3066 0.000804323 Force max component initial, final = 26.6628 0.000598949 Final line search alpha, max atom move = 1 0.000598949 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2554 | 1.2554 | 1.2554 | 0.0 | 64.89 Neigh | 0.42659 | 0.42659 | 0.42659 | 0.0 | 22.05 Comm | 0.10196 | 0.10196 | 0.10196 | 0.0 | 5.27 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.05 Other | | 0.1496 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 Neighbor list builds = 336 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807599 -2225.4226 -2225.4226 2897.0132 200.91899 -119.14854 8609.2691 -2225.4226 0 807600 -2225.434 -2225.434 -1665.324 -2050.2476 -2067.2643 -878.46011 -2225.434 0 807700 -2225.6448 -2225.6448 78.335681 321.98447 51.118599 -138.09603 -2225.6448 0 807800 -2225.6479 -2225.6479 4.0391845 -8.8324123 -2.3208827 23.270848 -2225.6479 0 807900 -2225.648 -2225.648 -12.467061 -18.350444 -11.349773 -7.7009666 -2225.648 0 808000 -2225.648 -2225.648 18.566792 -2.5947775 23.058295 35.236857 -2225.648 0 808100 -2225.648 -2225.648 -3.5856004 -6.9554444 -3.4713644 -0.32999238 -2225.648 0 808200 -2225.648 -2225.648 -0.63389847 -0.76115957 -0.35012071 -0.79041513 -2225.648 0 808300 -2225.648 -2225.648 -0.07782795 0.065784937 -0.13013907 -0.16912972 -2225.648 0 808400 -2225.648 -2225.648 0.0067251623 0.017250541 -0.00019402267 0.0031189687 -2225.648 0 808443 -2225.648 -2225.648 -0.08284804 -0.19220673 -0.0054283525 -0.050909041 -2225.648 0 Loop time of 2.87335 on 1 procs for 844 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 = -2225.42264825 -2225.64802584 -2225.64802584 Force two-norm initial, final = 28.9941 0.000662262 Force max component initial, final = 28.4029 0.000634552 Final line search alpha, max atom move = 1 0.000634552 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6913 | 1.6913 | 1.6913 | 0.0 | 58.86 Neigh | 0.73 | 0.73 | 0.73 | 0.0 | 25.41 Comm | 0.18547 | 0.18547 | 0.18547 | 0.0 | 6.45 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.04 Other | | 0.2653 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 460 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808443 -2223.8275 -2223.8275 2771.4167 -69.007766 -33.869741 8417.1276 -2223.8275 0 808500 -2224.0283 -2224.0283 -244.89382 -259.08827 -80.741515 -394.85168 -2224.0283 0 808600 -2224.0395 -2224.0395 -0.94069681 0.96297965 -10.295525 6.510455 -2224.0395 0 808700 -2224.0396 -2224.0396 -15.11495 -7.3013642 -3.1529606 -34.890524 -2224.0396 0 808800 -2224.0396 -2224.0396 -3.3939076 -4.2792974 1.5449279 -7.4473533 -2224.0396 0 808900 -2224.0396 -2224.0396 -0.19666297 3.2673187 -1.9235384 -1.9337691 -2224.0396 0 809000 -2224.0396 -2224.0396 1.200158 -0.4801964 1.0028501 3.0778203 -2224.0396 0 809100 -2224.0396 -2224.0396 -0.19039499 -0.11066391 -0.065286004 -0.39523506 -2224.0396 0 809190 -2224.0396 -2224.0396 0.028965294 0.026819842 0.011330852 0.048745188 -2224.0396 0 Loop time of 2.89545 on 1 procs for 747 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 = -2223.82753353 -2224.03959844 -2224.03959844 Force two-norm initial, final = 28.3391 0.000362107 Force max component initial, final = 27.7851 0.0001609 Final line search alpha, max atom move = 1 0.0001609 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7035 | 1.7035 | 1.7035 | 0.0 | 58.83 Neigh | 0.83568 | 0.83568 | 0.83568 | 0.0 | 28.86 Comm | 0.13851 | 0.13851 | 0.13851 | 0.0 | 4.78 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.03 Other | | 0.2166 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 428 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809190 -2222.3983 -2222.3983 2550.0428 -217.49411 34.184369 7833.4381 -2222.3983 0 809200 -2222.5342 -2222.5342 -2066.0969 -3652.1944 -3899.5651 1353.4687 -2222.5342 0 809300 -2222.579 -2222.579 -7.6345125 -20.271084 5.770732 -8.4031855 -2222.579 0 809400 -2222.5798 -2222.5798 -10.189859 -6.435577 -17.89881 -6.2351903 -2222.5798 0 809500 -2222.5798 -2222.5798 -5.7502859 -13.772069 3.4730103 -6.9517985 -2222.5798 0 809600 -2222.5798 -2222.5798 -0.017583965 0.38339159 -0.92324587 0.48710239 -2222.5798 0 809700 -2222.5798 -2222.5798 -0.85609432 1.1945179 -2.5437282 -1.2190727 -2222.5798 0 809800 -2222.5798 -2222.5798 -0.015006867 0.78590328 -0.48751728 -0.3434066 -2222.5798 0 809838 -2222.5798 -2222.5798 0.00021182832 0.0043202357 0.0033850456 -0.0070697963 -2222.5798 0 Loop time of 2.49762 on 1 procs for 648 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 = -2222.39834552 -2222.57979334 -2222.57979334 Force two-norm initial, final = 26.3799 9.22773e-05 Force max component initial, final = 25.8732 2.33502e-05 Final line search alpha, max atom move = 1 2.33502e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5815 | 1.5815 | 1.5815 | 0.0 | 63.32 Neigh | 0.67156 | 0.67156 | 0.67156 | 0.0 | 26.89 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 4.02 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.03 Other | | 0.1432 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 354 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809838 -2222.2932 -2222.2932 464.86428 113.39897 -135.6031 1416.797 -2222.2932 0 809900 -2222.2995 -2222.2995 -46.147511 -97.583441 -16.794095 -24.064996 -2222.2995 0 810000 -2222.2998 -2222.2998 -4.7303539 0.37463837 -9.5245682 -5.0411319 -2222.2998 0 810100 -2222.2998 -2222.2998 1.65312 -0.41485657 5.5744126 -0.20019605 -2222.2998 0 810200 -2222.2998 -2222.2998 0.27642918 0.26336692 0.28480356 0.28111706 -2222.2998 0 810300 -2222.2998 -2222.2998 -0.29681608 -0.63460106 -0.7503343 0.49448711 -2222.2998 0 810400 -2222.2998 -2222.2998 0.19170763 0.17007973 -0.096595754 0.5016389 -2222.2998 0 810409 -2222.2998 -2222.2998 0.12109338 0.14182394 -0.027111533 0.24856775 -2222.2998 0 Loop time of 2.12716 on 1 procs for 571 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.29322392 -2222.29981421 -2222.29981421 Force two-norm initial, final = 4.80457 0.00108559 Force max component initial, final = 4.68214 0.000821447 Final line search alpha, max atom move = 1 0.000821447 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2755 | 1.2755 | 1.2755 | 0.0 | 59.96 Neigh | 0.54959 | 0.54959 | 0.54959 | 0.0 | 25.84 Comm | 0.084817 | 0.084817 | 0.084817 | 0.0 | 3.99 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.04 Other | | 0.2162 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 306 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810409 -2220.8755 -2220.8755 2275.9105 -259.07582 31.76343 7055.0438 -2220.8755 0 810500 -2221.0176 -2221.0176 -80.308804 -72.713429 14.022525 -182.23551 -2221.0176 0 810600 -2221.0214 -2221.0214 8.1861571 11.259777 15.417255 -2.1185612 -2221.0214 0 810700 -2221.0215 -2221.0215 32.664517 23.62551 -38.925906 113.29395 -2221.0215 0 810800 -2221.0215 -2221.0215 -0.26204671 0.076900948 -0.77404768 -0.088993404 -2221.0215 0 810900 -2221.0215 -2221.0215 -0.038351158 -0.70413936 2.2626234 -1.6735375 -2221.0215 0 811000 -2221.0215 -2221.0215 0.1468009 0.15735346 0.12914188 0.15390737 -2221.0215 0 811100 -2221.0215 -2221.0215 -0.058106329 -0.13431217 -0.060564948 0.020558133 -2221.0215 0 811154 -2221.0215 -2221.0215 0.013031665 0.011158562 0.017226512 0.010709922 -2221.0215 0 Loop time of 2.79314 on 1 procs for 745 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 = -2220.8754509 -2221.02147766 -2221.02147766 Force two-norm initial, final = 23.7628 0.000184476 Force max component initial, final = 23.3177 5.69614e-05 Final line search alpha, max atom move = 1 5.69614e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7552 | 1.7552 | 1.7552 | 0.0 | 62.84 Neigh | 0.67466 | 0.67466 | 0.67466 | 0.0 | 24.15 Comm | 0.14309 | 0.14309 | 0.14309 | 0.0 | 5.12 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.04 Other | | 0.2189 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 350 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811154 -2219.8278 -2219.8278 1907.4436 -350.32247 37.651284 6035.0019 -2219.8278 0 811200 -2219.9289 -2219.9289 -4.9823424 -55.201578 -26.060338 66.314889 -2219.9289 0 811300 -2219.9358 -2219.9358 8.848882 15.104376 29.090343 -17.648073 -2219.9358 0 811400 -2219.9359 -2219.9359 -2.8621361 -3.8150224 3.8327199 -8.6041057 -2219.9359 0 811500 -2219.9359 -2219.9359 -3.2159437 -4.6546023 -0.86629675 -4.126932 -2219.9359 0 811600 -2219.9359 -2219.9359 0.036065005 0.11119427 0.1279812 -0.13098045 -2219.9359 0 811700 -2219.9359 -2219.9359 0.047048058 0.098685164 0.046658638 -0.0041996285 -2219.9359 0 811800 -2219.9359 -2219.9359 -0.037626574 -0.060554504 -0.0319736 -0.020351617 -2219.9359 0 811900 -2219.9359 -2219.9359 -0.0021112431 -0.0052251578 -0.0025962438 0.0014876724 -2219.9359 0 811925 -2219.9359 -2219.9359 0.00022749371 0.0022773965 -0.0014909046 -0.00010401071 -2219.9359 0 Loop time of 2.47633 on 1 procs for 771 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.82784847 -2219.93594892 -2219.93594892 Force two-norm initial, final = 20.351 5.02361e-05 Force max component initial, final = 19.9565 9.61634e-06 Final line search alpha, max atom move = 1 9.61634e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6997 | 1.6997 | 1.6997 | 0.0 | 68.64 Neigh | 0.43535 | 0.43535 | 0.43535 | 0.0 | 17.58 Comm | 0.078209 | 0.078209 | 0.078209 | 0.0 | 3.16 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.04 Other | | 0.2618 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 306 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811925 -2218.9624 -2218.9624 1577.7142 -361.09048 64.209814 5030.0233 -2218.9624 0 812000 -2219.0352 -2219.0352 -18.488102 16.790652 -62.518481 -9.7364777 -2219.0352 0 812100 -2219.0382 -2219.0382 -7.0002157 -20.886565 -23.106241 22.992159 -2219.0382 0 812200 -2219.0383 -2219.0383 -9.9001653 -3.3354813 -2.8084279 -23.556587 -2219.0383 0 812300 -2219.0383 -2219.0383 -1.0246957 -0.65878453 -1.314196 -1.1011066 -2219.0383 0 812400 -2219.0383 -2219.0383 -1.5055583 -1.9700824 1.9162709 -4.4628634 -2219.0383 0 812500 -2219.0383 -2219.0383 1.1742486 2.4946144 0.59766098 0.43047048 -2219.0383 0 812600 -2219.0383 -2219.0383 -0.16654956 0.37523041 -0.44477962 -0.43009947 -2219.0383 0 812700 -2219.0383 -2219.0383 0.058261147 0.060698621 -0.33022251 0.44430733 -2219.0383 0 812800 -2219.0383 -2219.0383 0.027192688 0.0055012382 0.04511714 0.030959685 -2219.0383 0 812900 -2219.0383 -2219.0383 5.4944245e-05 7.1680258e-05 6.0412735e-05 3.2739744e-05 -2219.0383 0 813000 -2219.0383 -2219.0383 1.0611171e-09 1.235913e-05 8.4822455e-06 -2.0838192e-05 -2219.0383 0 813100 -2219.0383 -2219.0383 -1.111634e-08 1.7500133e-09 -2.5020823e-08 -1.0078211e-08 -2219.0383 0 813105 -2219.0383 -2219.0383 9.3951894e-10 -2.4446073e-09 -1.2861523e-08 1.8124687e-08 -2219.0383 0 Loop time of 3.70175 on 1 procs for 1180 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.96244927 -2219.03828782 -2219.03828782 Force two-norm initial, final = 16.9787 1.3306e-10 Force max component initial, final = 16.6407 5.99614e-11 Final line search alpha, max atom move = 1 5.99614e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5873 | 2.5873 | 2.5873 | 0.0 | 69.89 Neigh | 0.65016 | 0.65016 | 0.65016 | 0.0 | 17.56 Comm | 0.15215 | 0.15215 | 0.15215 | 0.0 | 4.11 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 0.04 Other | | 0.3104 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 420 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813105 -2218.2707 -2218.2707 1261.1569 -311.7054 51.593709 4043.5822 -2218.2707 0 813200 -2218.32 -2218.32 5.8342652 19.744974 -3.3695588 1.1273805 -2218.32 0 813300 -2218.3203 -2218.3203 -0.14180396 21.93171 -9.6202335 -12.736889 -2218.3203 0 813400 -2218.3203 -2218.3203 1.185092 0.58385507 2.2019919 0.76942908 -2218.3203 0 813500 -2218.3203 -2218.3203 -1.0729611 -3.1817297 -0.44466509 0.40751144 -2218.3203 0 813600 -2218.3203 -2218.3203 -9.2827095 -7.8479081 -7.9472117 -12.053009 -2218.3203 0 813697 -2218.3203 -2218.3203 -0.13365027 -0.00678368 -0.29040368 -0.10376344 -2218.3203 0 Loop time of 1.71139 on 1 procs for 592 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 = -2218.27071462 -2218.32027126 -2218.32027126 Force two-norm initial, final = 13.6545 0.00107804 Force max component initial, final = 13.3824 0.000961371 Final line search alpha, max atom move = 1 0.000961371 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0092 | 1.0092 | 1.0092 | 0.0 | 58.97 Neigh | 0.50054 | 0.50054 | 0.50054 | 0.0 | 29.25 Comm | 0.077079 | 0.077079 | 0.077079 | 0.0 | 4.50 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.05 Other | | 0.1236 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 342 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813697 -2217.7447 -2217.7447 937.83444 -300.87379 52.190377 3062.1867 -2217.7447 0 813700 -2217.7468 -2217.7468 582.12989 317.0288 239.219 1190.1419 -2217.7468 0 813800 -2217.7732 -2217.7732 3.7300826 -4.2612063 32.132146 -16.680692 -2217.7732 0 813900 -2217.7737 -2217.7737 -5.7009557 -4.4404985 -11.780557 -0.8818112 -2217.7737 0 814000 -2217.7737 -2217.7737 -3.2927689 -10.144572 -0.98637478 1.2526404 -2217.7737 0 814100 -2217.7737 -2217.7737 -0.52710237 -0.32314681 1.5186467 -2.776807 -2217.7737 0 814200 -2217.7737 -2217.7737 -0.052717703 -0.02999439 -0.039507942 -0.088650777 -2217.7737 0 814262 -2217.7737 -2217.7737 0.0095013029 -0.079933177 -0.14142867 0.24986576 -2217.7737 0 Loop time of 2.0414 on 1 procs for 565 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.7447331 -2217.77371055 -2217.77371055 Force two-norm initial, final = 10.3617 0.00101078 Force max component initial, final = 10.1376 0.000827201 Final line search alpha, max atom move = 1 0.000827201 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0959 | 1.0959 | 1.0959 | 0.0 | 53.68 Neigh | 0.60869 | 0.60869 | 0.60869 | 0.0 | 29.82 Comm | 0.12648 | 0.12648 | 0.12648 | 0.0 | 6.20 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.04 Other | | 0.2094 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 342 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814262 -2217.3771 -2217.3771 646.59858 -202.83879 3.4038176 2139.2307 -2217.3771 0 814300 -2217.3899 -2217.3899 -56.363159 -156.83517 -10.365526 -1.8887852 -2217.3899 0 814400 -2217.3914 -2217.3914 17.045783 23.425659 10.012214 17.699475 -2217.3914 0 814500 -2217.3914 -2217.3914 -2.5021282 -2.4921204 -0.6638281 -4.3504362 -2217.3914 0 814600 -2217.3914 -2217.3914 -0.26964224 -0.23107147 -0.44330155 -0.1345537 -2217.3914 0 814700 -2217.3914 -2217.3914 -0.40026577 -1.6087498 -0.49135814 0.89931062 -2217.3914 0 814800 -2217.3914 -2217.3914 0.0060257829 0.08773237 -0.019291244 -0.050363777 -2217.3914 0 814900 -2217.3914 -2217.3914 -0.0088240493 -0.0016736758 -0.053601854 0.028803382 -2217.3914 0 815000 -2217.3914 -2217.3914 8.5149493e-05 0.00084868078 -0.00091005725 0.00031682496 -2217.3914 0 815100 -2217.3914 -2217.3914 5.2309352e-05 4.9546975e-05 6.8152413e-05 3.9228669e-05 -2217.3914 0 815200 -2217.3914 -2217.3914 -3.7626078e-06 -4.5548336e-06 -4.0311385e-07 -6.3298759e-06 -2217.3914 0 815220 -2217.3914 -2217.3914 -2.0104514e-07 1.0610153e-06 -1.2720111e-07 -1.5369496e-06 -2217.3914 0 Loop time of 2.86316 on 1 procs for 958 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.37710034 -2217.39142171 -2217.39142171 Force two-norm initial, final = 7.23529 6.74625e-09 Force max component initial, final = 7.08379 5.08942e-09 Final line search alpha, max atom move = 1 5.08942e-09 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.887 | 1.887 | 1.887 | 0.0 | 65.91 Neigh | 0.51824 | 0.51824 | 0.51824 | 0.0 | 18.10 Comm | 0.16945 | 0.16945 | 0.16945 | 0.0 | 5.92 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.05 Other | | 0.2868 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 304 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815220 -2217.1619 -2217.1619 379.98004 -112.96389 16.678972 1236.225 -2217.1619 0 815300 -2217.1667 -2217.1667 -10.424852 0.9301624 -11.209502 -20.995218 -2217.1667 0 815400 -2217.1668 -2217.1668 -2.5827816 -7.2427169 3.5032914 -4.0089192 -2217.1668 0 815500 -2217.1668 -2217.1668 -0.93316404 -2.6971588 0.95642166 -1.058755 -2217.1668 0 815587 -2217.1668 -2217.1668 -0.098447853 0.17053606 -0.39400607 -0.07187355 -2217.1668 0 Loop time of 1.33836 on 1 procs for 367 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 = -2217.16187561 -2217.16681552 -2217.16681552 Force two-norm initial, final = 4.18148 0.00155242 Force max component initial, final = 4.0943 0.00130505 Final line search alpha, max atom move = 1 0.00130505 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72904 | 0.72904 | 0.72904 | 0.0 | 54.47 Neigh | 0.42011 | 0.42011 | 0.42011 | 0.0 | 31.39 Comm | 0.080988 | 0.080988 | 0.080988 | 0.0 | 6.05 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.04 Other | | 0.1077 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 238 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815587 -2217.0971 -2217.0971 134.2247 4.4296453 21.619209 376.62525 -2217.0971 0 815600 -2217.0975 -2217.0975 -12.36067 -14.595461 -8.9915386 -13.495012 -2217.0975 0 815700 -2217.0976 -2217.0976 -17.162889 -3.3940577 -26.952085 -21.142524 -2217.0976 0 815800 -2217.0976 -2217.0976 -0.074361174 0.11601238 -0.14007254 -0.19902336 -2217.0976 0 815900 -2217.0976 -2217.0976 0.092186424 0.44579756 -0.22880763 0.059569343 -2217.0976 0 816000 -2217.0976 -2217.0976 0.00031147886 -0.091971597 0.23876693 -0.14586089 -2217.0976 0 816100 -2217.0976 -2217.0976 0.0073509374 0.0081122492 0.012661387 0.0012791758 -2217.0976 0 816140 -2217.0976 -2217.0976 0.0027956919 0.011788568 -0.014954474 0.011552981 -2217.0976 0 Loop time of 1.25511 on 1 procs for 553 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 = -2217.09711992 -2217.09760101 -2217.09760101 Force two-norm initial, final = 1.27162 7.91347e-05 Force max component initial, final = 1.24749 4.95349e-05 Final line search alpha, max atom move = 1 4.95349e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92335 | 0.92335 | 0.92335 | 0.0 | 73.57 Neigh | 0.19001 | 0.19001 | 0.19001 | 0.0 | 15.14 Comm | 0.05556 | 0.05556 | 0.05556 | 0.0 | 4.43 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.05 Other | | 0.08529 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 156 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816140 -2217.1822 -2217.1822 -136.1133 43.711479 -15.878682 -436.17268 -2217.1822 0 816200 -2217.1828 -2217.1828 2.6717652 2.9998535 4.7493651 0.26607703 -2217.1828 0 816300 -2217.1829 -2217.1829 -22.809132 -6.2059869 -25.38334 -36.838067 -2217.1829 0 816400 -2217.1829 -2217.1829 0.020383035 0.022709223 -0.045165777 0.083605658 -2217.1829 0 816500 -2217.1829 -2217.1829 0.18520552 0.1814864 0.18695766 0.18717249 -2217.1829 0 816600 -2217.1829 -2217.1829 -0.054508402 -0.05613659 -0.091319243 -0.016069374 -2217.1829 0 816700 -2217.1829 -2217.1829 -0.011734332 -0.036203523 -0.022550648 0.023551174 -2217.1829 0 816800 -2217.1829 -2217.1829 0.0165312 0.004814761 0.016666613 0.028112226 -2217.1829 0 816900 -2217.1829 -2217.1829 -0.00010194477 -0.0012119382 0.00025796478 0.00064813908 -2217.1829 0 816968 -2217.1829 -2217.1829 -3.894095e-06 2.1987884e-05 -1.6421822e-05 -1.7248347e-05 -2217.1829 0 Loop time of 2.70563 on 1 procs for 828 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.18220438 -2217.18287306 -2217.18287306 Force two-norm initial, final = 1.47919 2.60468e-07 Force max component initial, final = 1.44478 7.28296e-08 Final line search alpha, max atom move = 1 7.28296e-08 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0158 | 2.0158 | 2.0158 | 0.0 | 74.51 Neigh | 0.32788 | 0.32788 | 0.32788 | 0.0 | 12.12 Comm | 0.122 | 0.122 | 0.122 | 0.0 | 4.51 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.05 Other | | 0.2384 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 186 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816968 -2217.4167 -2217.4167 -394.61698 114.21836 -18.879882 -1279.1894 -2217.4167 0 817000 -2217.4216 -2217.4216 13.396255 5.6475405 5.7406205 28.800604 -2217.4216 0 817100 -2217.4222 -2217.4222 -14.977215 -24.216887 6.2045479 -26.919305 -2217.4222 0 817200 -2217.4222 -2217.4222 -1.2714554 -0.93333349 -2.3007779 -0.58025479 -2217.4222 0 817300 -2217.4222 -2217.4222 -0.89348435 -0.46445795 -0.67637301 -1.5396221 -2217.4222 0 817400 -2217.4222 -2217.4222 0.45960968 0.94693521 0.86658804 -0.4346942 -2217.4222 0 817500 -2217.4222 -2217.4222 -0.1189594 -0.33065786 -0.20330014 0.1770798 -2217.4222 0 817600 -2217.4222 -2217.4222 -0.0017269957 0.017811469 0.009332905 -0.032325361 -2217.4222 0 817700 -2217.4222 -2217.4222 -0.007978463 -0.0042609117 -0.000569676 -0.019104801 -2217.4222 0 817800 -2217.4222 -2217.4222 0.0098729077 0.0079542422 0.010302261 0.01136222 -2217.4222 0 817900 -2217.4222 -2217.4222 0.0058954789 0.00021789373 0.0064575959 0.011010947 -2217.4222 0 818000 -2217.4222 -2217.4222 0.0063380592 0.0083356999 0.0075937712 0.0030847065 -2217.4222 0 818100 -2217.4222 -2217.4222 0.0018720689 0.0015912716 0.0017112018 0.0023137334 -2217.4222 0 818200 -2217.4222 -2217.4222 0.0013113321 0.00029681369 0.00059496129 0.0030422214 -2217.4222 0 818300 -2217.4222 -2217.4222 0.0011271016 -0.00033138931 0.00014793249 0.0035647615 -2217.4222 0 818400 -2217.4222 -2217.4222 0.00040523742 0.00081666256 0.00034671999 5.2329718e-05 -2217.4222 0 818500 -2217.4222 -2217.4222 -2.5815427e-07 1.0290186e-05 -1.1873451e-05 8.0880232e-07 -2217.4222 0 818579 -2217.4222 -2217.4222 -2.7425499e-07 -1.4134662e-06 -7.9226966e-07 1.3829709e-06 -2217.4222 0 Loop time of 4.52409 on 1 procs for 1611 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.41673831 -2217.42221562 -2217.42221562 Force two-norm initial, final = 4.32466 7.06432e-09 Force max component initial, final = 4.23702 4.68123e-09 Final line search alpha, max atom move = 1 4.68123e-09 Iterations, force evaluations = 1611 3222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5003 | 3.5003 | 3.5003 | 0.0 | 77.37 Neigh | 0.40372 | 0.40372 | 0.40372 | 0.0 | 8.92 Comm | 0.15301 | 0.15301 | 0.15301 | 0.0 | 3.38 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.01 Modify | 0.0018835 | 0.0018835 | 0.0018835 | 0.0 | 0.04 Other | | 0.4647 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 306 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818579 -2217.8046 -2217.8046 -644.91656 164.85446 -15.897908 -2083.7062 -2217.8046 0 818600 -2217.8166 -2217.8166 -255.35564 -394.11352 -534.11712 162.16371 -2217.8166 0 818700 -2217.8193 -2217.8193 -16.554975 14.223872 -36.743576 -27.145222 -2217.8193 0 818800 -2217.8195 -2217.8195 0.35085299 2.6528024 -1.1298498 -0.47039359 -2217.8195 0 818900 -2217.8195 -2217.8195 -0.05252961 -1.1600138 -1.3655915 2.3680165 -2217.8195 0 819000 -2217.8195 -2217.8195 -0.013090782 0.017339761 0.082947003 -0.13955911 -2217.8195 0 819100 -2217.8195 -2217.8195 0.17591217 -0.050363138 0.45366493 0.12443471 -2217.8195 0 819200 -2217.8195 -2217.8195 -0.057425032 0.056886765 -0.12340087 -0.10576099 -2217.8195 0 819273 -2217.8195 -2217.8195 0.026160748 0.010330022 0.032684959 0.035467262 -2217.8195 0 Loop time of 2.5796 on 1 procs for 694 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 = -2217.80463907 -2217.81946841 -2217.81946841 Force two-norm initial, final = 7.03815 0.000179623 Force max component initial, final = 6.90104 0.000117464 Final line search alpha, max atom move = 1 0.000117464 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7644 | 1.7644 | 1.7644 | 0.0 | 68.40 Neigh | 0.5053 | 0.5053 | 0.5053 | 0.0 | 19.59 Comm | 0.080006 | 0.080006 | 0.080006 | 0.0 | 3.10 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.03 Other | | 0.2288 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 292 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819273 -2218.352 -2218.352 -894.58073 236.29382 -44.367197 -2875.6688 -2218.352 0 819300 -2218.3771 -2218.3771 -144.83581 145.50725 -504.96854 -75.046136 -2218.3771 0 819400 -2218.3807 -2218.3807 40.570675 17.037655 126.32067 -21.646301 -2218.3807 0 819500 -2218.3809 -2218.3809 -1.8890183 -8.8856418 2.8668874 0.35169954 -2218.3809 0 819600 -2218.3809 -2218.3809 -1.2143239 -4.8968841 0.47090319 0.78300929 -2218.3809 0 819700 -2218.3809 -2218.3809 0.22109977 0.31369362 0.12323401 0.22637168 -2218.3809 0 819800 -2218.3809 -2218.3809 -0.57762747 -1.099383 -0.76881323 0.13531381 -2218.3809 0 819900 -2218.3809 -2218.3809 0.33658473 0.33663206 0.17253372 0.50058842 -2218.3809 0 819917 -2218.3809 -2218.3809 -0.036592052 -0.16338201 0.048908775 0.0046970827 -2218.3809 0 Loop time of 1.64038 on 1 procs for 644 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 = -2218.35203991 -2218.38087196 -2218.38087196 Force two-norm initial, final = 9.71596 0.000719388 Force max component initial, final = 9.52224 0.000540862 Final line search alpha, max atom move = 1 0.000540862 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0762 | 1.0762 | 1.0762 | 0.0 | 65.60 Neigh | 0.36448 | 0.36448 | 0.36448 | 0.0 | 22.22 Comm | 0.080515 | 0.080515 | 0.080515 | 0.0 | 4.91 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.06 Other | | 0.1181 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 324 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819917 -2219.0668 -2219.0668 -1128.6496 285.37225 -39.825752 -3631.4952 -2219.0668 0 820000 -2219.1131 -2219.1131 -2.1032639 -3.2108903 -10.822352 7.7234512 -2219.1131 0 820100 -2219.1142 -2219.1142 -2.6757657 -2.4703151 -2.913594 -2.6433881 -2219.1142 0 820200 -2219.1142 -2219.1142 -0.98293207 -5.1987946 -1.7780713 4.0280697 -2219.1142 0 820300 -2219.1142 -2219.1142 0.17255274 1.8791195 -1.1333082 -0.22815311 -2219.1142 0 820400 -2219.1142 -2219.1142 0.060134669 0.086689114 0.054198657 0.039516236 -2219.1142 0 820500 -2219.1142 -2219.1142 -0.082026899 -0.0069096999 -0.13275672 -0.10641427 -2219.1142 0 820600 -2219.1142 -2219.1142 -0.039039717 0.081389708 -0.098347856 -0.100161 -2219.1142 0 820700 -2219.1142 -2219.1142 -0.0001546798 -0.00020142975 -0.0002381914 -2.4418264e-05 -2219.1142 0 820733 -2219.1142 -2219.1142 9.5873467e-05 0.00069816489 -0.00078135448 0.00037080999 -2219.1142 0 Loop time of 2.72954 on 1 procs for 816 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 = -2219.06683077 -2219.1142076 -2219.1142076 Force two-norm initial, final = 12.2673 3.68884e-06 Force max component initial, final = 12.022 2.58593e-06 Final line search alpha, max atom move = 1 2.58593e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6988 | 1.6988 | 1.6988 | 0.0 | 62.24 Neigh | 0.69857 | 0.69857 | 0.69857 | 0.0 | 25.59 Comm | 0.1109 | 0.1109 | 0.1109 | 0.0 | 4.06 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.04 Other | | 0.2198 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 378 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820733 -2219.957 -2219.957 -1400.933 277.51623 -60.226826 -4420.0885 -2219.957 0 820800 -2220.0255 -2220.0255 294.55133 636.05591 22.996085 224.602 -2220.0255 0 820900 -2220.0279 -2220.0279 -54.110397 -26.571577 -93.729837 -42.029779 -2220.0279 0 821000 -2220.0281 -2220.0281 1.997059 13.016316 -6.0555206 -0.9696188 -2220.0281 0 821100 -2220.0281 -2220.0281 -4.1574491 10.899521 -8.7715181 -14.60035 -2220.0281 0 821200 -2220.0281 -2220.0281 -0.36617068 -2.4971605 1.5626942 -0.16404566 -2220.0281 0 821300 -2220.0281 -2220.0281 -0.21706936 0.051156894 -0.68060592 -0.021759072 -2220.0281 0 821400 -2220.0281 -2220.0281 0.076668022 0.10668333 0.053429755 0.069890979 -2220.0281 0 821500 -2220.0281 -2220.0281 -0.055661783 0.038225801 -0.34115595 0.1359448 -2220.0281 0 821556 -2220.0281 -2220.0281 0.0068053723 0.0011145604 0.012775896 0.0065256603 -2220.0281 0 Loop time of 2.804 on 1 procs for 823 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 = -2219.95695793 -2220.02809013 -2220.02809013 Force two-norm initial, final = 14.9118 6.91718e-05 Force max component initial, final = 14.628 4.22663e-05 Final line search alpha, max atom move = 1 4.22663e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7814 | 1.7814 | 1.7814 | 0.0 | 63.53 Neigh | 0.6419 | 0.6419 | 0.6419 | 0.0 | 22.89 Comm | 0.12094 | 0.12094 | 0.12094 | 0.0 | 4.31 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.04 Other | | 0.2583 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 376 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821556 -2221.0307 -2221.0307 -1644.4649 273.95336 -50.98935 -5156.3587 -2221.0307 0 821600 -2221.1235 -2221.1235 153.50037 394.98404 -209.35285 274.86993 -2221.1235 0 821700 -2221.1297 -2221.1297 8.0161597 -15.538973 98.95403 -59.366578 -2221.1297 0 821800 -2221.1298 -2221.1298 -0.34098706 5.6704844 -3.9078148 -2.7856307 -2221.1298 0 821900 -2221.1298 -2221.1298 -0.98996996 3.2327846 -7.8670523 1.6643578 -2221.1298 0 822000 -2221.1298 -2221.1298 -0.08908014 -0.14240907 -0.19710565 0.0722743 -2221.1298 0 822100 -2221.1298 -2221.1298 -0.25405209 0.18770741 -0.61507935 -0.33478434 -2221.1298 0 822200 -2221.1298 -2221.1298 0.088988457 0.21538643 -0.11411047 0.16568941 -2221.1298 0 822300 -2221.1298 -2221.1298 -0.025400796 -0.011511804 0.064382226 -0.12907281 -2221.1298 0 822304 -2221.1298 -2221.1298 0.07946659 0.078795326 0.14629376 0.013310686 -2221.1298 0 Loop time of 2.42299 on 1 procs for 748 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 = -2221.03065647 -2221.12980277 -2221.12980277 Force two-norm initial, final = 17.3846 0.000572295 Force max component initial, final = 17.058 0.000483766 Final line search alpha, max atom move = 1 0.000483766 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2965 | 1.2965 | 1.2965 | 0.0 | 53.51 Neigh | 0.81293 | 0.81293 | 0.81293 | 0.0 | 33.55 Comm | 0.11785 | 0.11785 | 0.11785 | 0.0 | 4.86 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.04 Other | | 0.1945 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 381 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822304 -2222.2929 -2222.2929 -1886.3399 227.92202 -40.775169 -5846.1665 -2222.2929 0 822400 -2222.4222 -2222.4222 145.15091 165.25167 -30.536001 300.73706 -2222.4222 0 822500 -2222.4234 -2222.4234 -6.3810083 3.1871738 -0.38324686 -21.946952 -2222.4234 0 822600 -2222.4234 -2222.4234 14.97361 -6.9998552 23.907632 28.013053 -2222.4234 0 822700 -2222.4234 -2222.4234 2.4324104 0.99311419 3.7976545 2.5064626 -2222.4234 0 822800 -2222.4234 -2222.4234 -0.8367647 0.4199701 -1.5382834 -1.3919809 -2222.4234 0 822900 -2222.4234 -2222.4234 -0.095074545 0.10605449 -0.12695735 -0.26432078 -2222.4234 0 823000 -2222.4234 -2222.4234 -0.031123917 0.14036196 -0.058331042 -0.17540267 -2222.4234 0 823100 -2222.4234 -2222.4234 0.024246694 0.012192773 0.038188811 0.022358498 -2222.4234 0 823200 -2222.4234 -2222.4234 0.0011806053 0.0009048169 0.01308162 -0.010444621 -2222.4234 0 823300 -2222.4234 -2222.4234 -2.0368266e-06 -1.782108e-05 -1.0976716e-05 2.2687317e-05 -2222.4234 0 823400 -2222.4234 -2222.4234 -7.9849775e-07 -6.2910477e-07 -5.8439937e-07 -1.1819891e-06 -2222.4234 0 823500 -2222.4234 -2222.4234 4.419542e-07 9.253976e-07 3.646024e-07 3.5862583e-08 -2222.4234 0 823525 -2222.4234 -2222.4234 2.2260866e-08 6.6428307e-08 2.387643e-08 -2.3522139e-08 -2222.4234 0 Loop time of 3.72579 on 1 procs for 1221 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.29288838 -2222.4234058 -2222.4234058 Force two-norm initial, final = 19.6963 3.6735e-10 Force max component initial, final = 19.3312 2.19526e-10 Final line search alpha, max atom move = 1 2.19526e-10 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.427 | 2.427 | 2.427 | 0.0 | 65.14 Neigh | 0.73781 | 0.73781 | 0.73781 | 0.0 | 19.80 Comm | 0.1576 | 0.1576 | 0.1576 | 0.0 | 4.23 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.01 Modify | 0.0016694 | 0.0016694 | 0.0016694 | 0.0 | 0.04 Other | | 0.4014 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 419 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823525 -2223.7421 -2223.7421 -2104.8874 152.14853 3.5814333 -6470.3921 -2223.7421 0 823600 -2223.9007 -2223.9007 187.8605 -446.53984 198.09737 812.02397 -2223.9007 0 823700 -2223.9046 -2223.9046 6.4287473 -4.0613051 51.816492 -28.468945 -2223.9046 0 823800 -2223.9047 -2223.9047 5.0361037 6.7344995 10.848463 -2.4746514 -2223.9047 0 823900 -2223.9047 -2223.9047 0.452924 0.34598004 0.57733271 0.43545924 -2223.9047 0 824000 -2223.9047 -2223.9047 -0.83975945 0.084034855 -1.5923306 -1.0109826 -2223.9047 0 824100 -2223.9047 -2223.9047 0.009070379 -0.18720845 0.28477212 -0.070352527 -2223.9047 0 824150 -2223.9047 -2223.9047 -0.015998391 -0.10043332 0.19619388 -0.14375573 -2223.9047 0 Loop time of 2.24647 on 1 procs for 625 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 = -2223.74208937 -2223.9047286 -2223.9047286 Force two-norm initial, final = 21.7848 0.00093881 Force max component initial, final = 21.3842 0.000648084 Final line search alpha, max atom move = 1 0.000648084 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1657 | 1.1657 | 1.1657 | 0.0 | 51.89 Neigh | 0.74842 | 0.74842 | 0.74842 | 0.0 | 33.32 Comm | 0.16898 | 0.16898 | 0.16898 | 0.0 | 7.52 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.04 Other | | 0.1623 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 406 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824150 -2225.3551 -2225.3551 -2306.98 -17.189738 14.795297 -6918.5456 -2225.3551 0 824200 -2225.5334 -2225.5334 91.571453 154.34629 65.61588 54.752191 -2225.5334 0 824300 -2225.5454 -2225.5454 15.467893 -8.7173399 33.783651 21.337369 -2225.5454 0 824400 -2225.5461 -2225.5461 5.0229908 -11.427285 2.7233501 23.772908 -2225.5461 0 824500 -2225.5462 -2225.5462 -1.8139964 -1.2461625 -2.3716756 -1.8241511 -2225.5462 0 824600 -2225.5462 -2225.5462 0.062353511 0.12230536 0.23486295 -0.17010777 -2225.5462 0 824700 -2225.5462 -2225.5462 0.48695486 0.39855753 2.521302 -1.4589949 -2225.5462 0 824800 -2225.5462 -2225.5462 0.17744903 0.24858723 0.15677519 0.12698465 -2225.5462 0 824813 -2225.5462 -2225.5462 -0.023774451 -0.047379366 0.017271538 -0.041215526 -2225.5462 0 Loop time of 2.33029 on 1 procs for 663 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 = -2225.35512573 -2225.54617463 -2225.54617463 Force two-norm initial, final = 23.2875 0.000436556 Force max component initial, final = 22.8525 0.000156387 Final line search alpha, max atom move = 1 0.000156387 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3005 | 1.3005 | 1.3005 | 0.0 | 55.81 Neigh | 0.77039 | 0.77039 | 0.77039 | 0.0 | 33.06 Comm | 0.07842 | 0.07842 | 0.07842 | 0.0 | 3.37 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.04 Other | | 0.1799 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 392 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824813 -2227.0808 -2227.0808 -2391.4558 -226.093 128.1275 -7076.4019 -2227.0808 0 824900 -2227.2759 -2227.2759 300.37992 442.5244 12.79002 445.82534 -2227.2759 0 825000 -2227.2847 -2227.2847 -34.034888 -48.725178 20.475409 -73.854896 -2227.2847 0 825100 -2227.2852 -2227.2852 3.3354227 -10.548207 23.864399 -3.309924 -2227.2852 0 825200 -2227.2852 -2227.2852 18.240241 28.071997 36.224958 -9.5762336 -2227.2852 0 825300 -2227.2853 -2227.2853 2.3577635 -0.24056742 0.82451142 6.4893465 -2227.2853 0 825400 -2227.2853 -2227.2853 -0.77356099 -1.4809961 -0.25826607 -0.58142077 -2227.2853 0 825500 -2227.2853 -2227.2853 0.17747616 0.25136051 -0.052829612 0.33389756 -2227.2853 0 825600 -2227.2853 -2227.2853 0.049987768 0.072594258 0.21488337 -0.13751432 -2227.2853 0 825700 -2227.2853 -2227.2853 -0.0063628564 0.063406089 -0.017601171 -0.064893487 -2227.2853 0 825800 -2227.2853 -2227.2853 0.045582931 0.055403014 0.052829964 0.028515814 -2227.2853 0 825850 -2227.2853 -2227.2853 -0.029528279 0.018962545 -0.084101499 -0.023445882 -2227.2853 0 Loop time of 3.40868 on 1 procs for 1037 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 = -2227.08077469 -2227.28526732 -2227.28526732 Force two-norm initial, final = 23.8372 0.000324513 Force max component initial, final = 23.36 0.000277476 Final line search alpha, max atom move = 1 0.000277476 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0061 | 2.0061 | 2.0061 | 0.0 | 58.85 Neigh | 0.98243 | 0.98243 | 0.98243 | 0.0 | 28.82 Comm | 0.18988 | 0.18988 | 0.18988 | 0.0 | 5.57 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.01 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.04 Other | | 0.2284 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 531 Dangerous builds = 383 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825850 -2228.8132 -2228.8132 -2362.5095 -521.55016 269.15648 -6835.1347 -2228.8132 0 825900 -2228.997 -2228.997 546.05252 330.05598 142.97446 1165.1271 -2228.997 0 826000 -2229.0069 -2229.0069 20.911777 49.384357 114.23724 -100.88627 -2229.0069 0 826100 -2229.0072 -2229.0072 0.34984128 1.8513654 -2.1004405 1.2985989 -2229.0072 0 826200 -2229.0073 -2229.0073 0.91436281 0.44699565 1.3847612 0.91133157 -2229.0073 0 826300 -2229.0073 -2229.0073 0.55558448 1.0968288 0.022758909 0.54716578 -2229.0073 0 826400 -2229.0073 -2229.0073 -0.29880307 -1.1773925 1.0205943 -0.73961099 -2229.0073 0 826500 -2229.0073 -2229.0073 0.38481207 -0.39147371 1.5434438 0.0024661612 -2229.0073 0 826600 -2229.0073 -2229.0073 0.0083275362 -0.0017830543 -0.04551992 0.072285583 -2229.0073 0 826636 -2229.0073 -2229.0073 0.0059977842 0.005710247 0.0084337946 0.003849311 -2229.0073 0 Loop time of 2.76641 on 1 procs for 786 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.81316415 -2229.00728882 -2229.00728882 Force two-norm initial, final = 23.0919 5.21854e-05 Force max component initial, final = 22.5501 2.7809e-05 Final line search alpha, max atom move = 1 2.7809e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6147 | 1.6147 | 1.6147 | 0.0 | 58.37 Neigh | 0.79036 | 0.79036 | 0.79036 | 0.0 | 28.57 Comm | 0.091661 | 0.091661 | 0.091661 | 0.0 | 3.31 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.013318 | 0.013318 | 0.013318 | 0.0 | 0.48 Other | | 0.2561 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 449 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826636 -2230.3871 -2230.3871 -2112.054 -852.17015 525.87831 -6009.8702 -2230.3871 0 826700 -2230.5319 -2230.5319 -9.2966493 -159.53772 231.86824 -100.22047 -2230.5319 0 826800 -2230.5366 -2230.5366 18.655729 31.521946 176.25449 -151.80925 -2230.5366 0 826900 -2230.5367 -2230.5367 -1.3548402 1.072685 -2.8250607 -2.3121449 -2230.5367 0 827000 -2230.5367 -2230.5367 -0.93180749 -0.12633772 -2.2772748 -0.39180994 -2230.5367 0 827100 -2230.5367 -2230.5367 -0.5707042 -3.670329 -1.9241305 3.8823469 -2230.5367 0 827200 -2230.5367 -2230.5367 -0.78564131 -3.1765499 -0.12182596 0.94145193 -2230.5367 0 827300 -2230.5367 -2230.5367 -0.17323313 -0.2669981 -0.35107023 0.098368949 -2230.5367 0 827400 -2230.5367 -2230.5367 -0.14348424 -0.095913654 -0.20952644 -0.12501261 -2230.5367 0 827500 -2230.5367 -2230.5367 -0.0030412537 0.0002107215 -0.0090434869 -0.00029099582 -2230.5367 0 827600 -2230.5367 -2230.5367 -2.9113782e-05 -4.6384964e-05 -2.179229e-05 -1.9164091e-05 -2230.5367 0 827700 -2230.5367 -2230.5367 -3.6387596e-07 1.3290299e-05 5.9300863e-06 -2.0312013e-05 -2230.5367 0 827800 -2230.5367 -2230.5367 -1.639199e-07 -1.2056274e-08 -3.0297615e-07 -1.7672728e-07 -2230.5367 0 827810 -2230.5367 -2230.5367 2.3857687e-07 3.1049094e-07 2.723032e-07 1.3293648e-07 -2230.5367 0 Loop time of 4.69361 on 1 procs for 1174 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.38709242 -2230.53674227 -2230.53674227 Force two-norm initial, final = 20.4986 1.46128e-09 Force max component initial, final = 19.8162 1.02323e-09 Final line search alpha, max atom move = 1 1.02323e-09 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0811 | 3.0811 | 3.0811 | 0.0 | 65.65 Neigh | 0.99828 | 0.99828 | 0.99828 | 0.0 | 21.27 Comm | 0.24474 | 0.24474 | 0.24474 | 0.0 | 5.21 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.01 Modify | 0.0017045 | 0.0017045 | 0.0017045 | 0.0 | 0.04 Other | | 0.3674 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 493 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827810 -2231.5809 -2231.5809 -1553.1978 -1157.3185 866.54574 -4368.8206 -2231.5809 0 827900 -2231.659 -2231.659 29.988566 26.04817 15.975881 47.941647 -2231.659 0 828000 -2231.6606 -2231.6606 -33.305525 -10.874841 -80.005713 -9.0360215 -2231.6606 0 828100 -2231.6607 -2231.6607 -2.3650293 -0.1254188 -0.72030743 -6.2493616 -2231.6607 0 828200 -2231.6607 -2231.6607 -0.77387613 2.5457375 -3.5296106 -1.3377554 -2231.6607 0 828300 -2231.6607 -2231.6607 -0.19302463 -1.0434401 -0.30892869 0.77329486 -2231.6607 0 828400 -2231.6607 -2231.6607 0.097717282 0.29810855 -0.71585283 0.71089612 -2231.6607 0 828500 -2231.6607 -2231.6607 0.13443179 0.21515869 0.12283309 0.06530358 -2231.6607 0 828600 -2231.6607 -2231.6607 -0.0011289464 0.030961812 -0.0070643979 -0.027284253 -2231.6607 0 828620 -2231.6607 -2231.6607 -0.045544815 -0.086847396 0.014476451 -0.064263502 -2231.6607 0 Loop time of 3.84472 on 1 procs for 810 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 = -2231.58089056 -2231.66068736 -2231.66068736 Force two-norm initial, final = 15.4677 0.000364952 Force max component initial, final = 14.3984 0.000286139 Final line search alpha, max atom move = 1 0.000286139 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.187 | 2.187 | 2.187 | 0.0 | 56.88 Neigh | 1.1132 | 1.1132 | 1.1132 | 0.0 | 28.95 Comm | 0.17103 | 0.17103 | 0.17103 | 0.0 | 4.45 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.04 Other | | 0.3719 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 469 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828620 -2232.1975 -2232.1975 -876.2609 -1494.506 1191.4933 -2325.77 -2232.1975 0 828700 -2232.2175 -2232.2175 -102.18212 65.715326 -169.66834 -202.59335 -2232.2175 0 828800 -2232.2182 -2232.2182 2.3652183 10.194306 7.4328989 -10.53155 -2232.2182 0 828900 -2232.2183 -2232.2183 0.54705086 0.42190943 0.69941122 0.51983193 -2232.2183 0 829000 -2232.2183 -2232.2183 -1.5331656 -0.021746895 -2.4835856 -2.0941643 -2232.2183 0 829100 -2232.2183 -2232.2183 0.14334725 0.30066868 0.22605175 -0.096678673 -2232.2183 0 829200 -2232.2183 -2232.2183 -0.56813476 -1.0084124 -0.022455728 -0.67353617 -2232.2183 0 829300 -2232.2183 -2232.2183 0.0062102397 0.12644804 -0.20719211 0.099374788 -2232.2183 0 829400 -2232.2183 -2232.2183 0.23494481 0.071189437 0.053118736 0.58052625 -2232.2183 0 829500 -2232.2183 -2232.2183 0.0056388172 0.0064476627 0.022532994 -0.012064205 -2232.2183 0 829502 -2232.2183 -2232.2183 0.013218756 0.047372506 -0.013778115 0.0060618766 -2232.2183 0 Loop time of 2.71178 on 1 procs for 882 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 = -2232.19754522 -2232.21826307 -2232.21826307 Force two-norm initial, final = 10.0374 0.00019518 Force max component initial, final = 7.66254 0.000156071 Final line search alpha, max atom move = 1 0.000156071 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8054 | 1.8054 | 1.8054 | 0.0 | 66.58 Neigh | 0.53658 | 0.53658 | 0.53658 | 0.0 | 19.79 Comm | 0.13371 | 0.13371 | 0.13371 | 0.0 | 4.93 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.05 Other | | 0.2345 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 342 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829502 -2232.1837 -2232.1837 37.28206 -1544.5415 1474.9659 181.42179 -2232.1837 0 829600 -2232.1849 -2232.1849 -0.88149407 -1.4569181 -0.80342274 -0.38414141 -2232.1849 0 829700 -2232.185 -2232.185 -0.073489014 0.60794111 -0.1124293 -0.71597886 -2232.185 0 829800 -2232.185 -2232.185 0.24612495 0.2768726 0.22296138 0.23854086 -2232.185 0 829900 -2232.185 -2232.185 -0.14151504 -0.23162972 -0.0074372493 -0.18547816 -2232.185 0 830000 -2232.185 -2232.185 0.00040046103 0.0011811214 -0.00011306751 0.00013332917 -2232.185 0 830100 -2232.185 -2232.185 0.00060645561 -0.0006227428 -0.00013930609 0.0025814157 -2232.185 0 830200 -2232.185 -2232.185 -0.00020591093 -0.0013643922 0.00041695779 0.00032970166 -2232.185 0 830297 -2232.185 -2232.185 -7.7892466e-07 1.4515188e-06 -1.6776135e-06 -2.1106793e-06 -2232.185 0 Loop time of 2.51278 on 1 procs for 795 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 = -2232.18374876 -2232.1849504 -2232.1849504 Force two-norm initial, final = 7.06154 1.01001e-08 Force max component initial, final = 5.08781 6.95262e-09 Final line search alpha, max atom move = 1 6.95262e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8108 | 1.8108 | 1.8108 | 0.0 | 72.06 Neigh | 0.2529 | 0.2529 | 0.2529 | 0.0 | 10.06 Comm | 0.12224 | 0.12224 | 0.12224 | 0.0 | 4.86 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.04 Other | | 0.3255 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830297 -2231.6668 -2231.6668 761.1526 -1492.0172 1610.888 2164.587 -2231.6668 0 830300 -2231.6689 -2231.6689 242.36923 10.246998 114.60112 602.25957 -2231.6689 0 830400 -2231.6848 -2231.6848 -11.247139 -7.8039154 14.048217 -39.985718 -2231.6848 0 830500 -2231.6851 -2231.6851 -0.58602983 -1.0915626 -0.50057894 -0.16594796 -2231.6851 0 830600 -2231.6851 -2231.6851 0.89955475 4.5058214 -4.8361 3.0289429 -2231.6851 0 830700 -2231.6851 -2231.6851 -0.38083686 0.48519153 -1.0844554 -0.54324673 -2231.6851 0 830800 -2231.6851 -2231.6851 -0.041495581 0.19069617 -0.24213543 -0.073047481 -2231.6851 0 830900 -2231.6851 -2231.6851 -0.43557278 -0.085796384 -0.76472533 -0.45619664 -2231.6851 0 831000 -2231.6851 -2231.6851 -0.088132591 -0.01012818 -0.33151266 0.077243065 -2231.6851 0 831100 -2231.6851 -2231.6851 -0.036985651 -0.016942467 -0.012155402 -0.081859083 -2231.6851 0 831200 -2231.6851 -2231.6851 -0.0074903026 0.0050235526 -0.010559788 -0.016934673 -2231.6851 0 831300 -2231.6851 -2231.6851 -0.0042702799 -0.0062713084 0.0013242156 -0.0078637468 -2231.6851 0 831400 -2231.6851 -2231.6851 -0.00015437677 -0.00037083845 0.00074908957 -0.00084138142 -2231.6851 0 831500 -2231.6851 -2231.6851 -9.6978746e-07 1.8496945e-06 -3.0880981e-05 2.6121924e-05 -2231.6851 0 831570 -2231.6851 -2231.6851 -4.4900148e-09 -1.9838085e-07 -1.850917e-08 2.0341998e-07 -2231.6851 0 Loop time of 3.87036 on 1 procs for 1273 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 = -2231.66677581 -2231.68509488 -2231.68509488 Force two-norm initial, final = 10.2694 1.10303e-09 Force max component initial, final = 7.13033 6.70049e-10 Final line search alpha, max atom move = 1 6.70049e-10 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8798 | 2.8798 | 2.8798 | 0.0 | 74.41 Neigh | 0.50926 | 0.50926 | 0.50926 | 0.0 | 13.16 Comm | 0.15945 | 0.15945 | 0.15945 | 0.0 | 4.12 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.01 Modify | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 0.04 Other | | 0.3199 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 266 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831570 -2230.8714 -2230.8714 1228.5474 -1329.882 1603.3469 3412.1773 -2230.8714 0 831600 -2230.9095 -2230.9095 -90.050417 -145.7462 -21.610931 -102.79412 -2230.9095 0 831700 -2230.9132 -2230.9132 -33.326566 -50.41755 26.632193 -76.194342 -2230.9132 0 831800 -2230.9132 -2230.9132 0.78282309 0.3433456 -1.3488778 3.3540014 -2230.9132 0 831900 -2230.9132 -2230.9132 0.7238811 -1.9145336 2.1421204 1.9440565 -2230.9132 0 832000 -2230.9132 -2230.9132 -8.1275335 -7.9928242 -8.103504 -8.2862723 -2230.9132 0 832100 -2230.9132 -2230.9132 -0.22098353 -0.51468108 -0.097375306 -0.050894197 -2230.9132 0 832200 -2230.9132 -2230.9132 -0.14689115 -0.22113761 -0.11493824 -0.1045976 -2230.9132 0 832300 -2230.9132 -2230.9132 -0.022068714 0.42742412 0.024514074 -0.51814433 -2230.9132 0 832400 -2230.9132 -2230.9132 0.0037911115 0.017320334 -0.016729056 0.010782057 -2230.9132 0 832500 -2230.9132 -2230.9132 -0.010933062 -0.039639474 -0.0032745454 0.010114833 -2230.9132 0 832561 -2230.9132 -2230.9132 -0.013094752 -0.0080853414 0.0018579639 -0.033056878 -2230.9132 0 Loop time of 3.4747 on 1 procs for 991 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.87136679 -2230.91324221 -2230.91324221 Force two-norm initial, final = 13.3823 0.000134268 Force max component initial, final = 11.2416 0.000108901 Final line search alpha, max atom move = 1 0.000108901 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3214 | 2.3214 | 2.3214 | 0.0 | 66.81 Neigh | 0.66986 | 0.66986 | 0.66986 | 0.0 | 19.28 Comm | 0.19491 | 0.19491 | 0.19491 | 0.0 | 5.61 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.04 Other | | 0.287 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 324 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832561 -2229.9981 -2229.9981 1384.7495 -1138.3622 1443.5056 3849.1052 -2229.9981 0 832600 -2230.0464 -2230.0464 -35.974305 -33.24409 -50.783119 -23.895706 -2230.0464 0 832700 -2230.0502 -2230.0502 -14.018325 145.18118 55.314923 -242.55108 -2230.0502 0 832800 -2230.0503 -2230.0503 3.4765411 1.3927019 2.2700444 6.7668772 -2230.0503 0 832900 -2230.0503 -2230.0503 -0.29178159 -0.24083846 -0.24135092 -0.39315541 -2230.0503 0 833000 -2230.0503 -2230.0503 -0.41620414 -0.56623385 -0.81450997 0.13213141 -2230.0503 0 833100 -2230.0503 -2230.0503 0.12046523 -0.04595959 0.04424573 0.36310955 -2230.0503 0 833200 -2230.0503 -2230.0503 -0.11028064 -0.19124033 -0.037704422 -0.10189717 -2230.0503 0 833300 -2230.0503 -2230.0503 -0.046114402 -0.042916817 -0.048896438 -0.04652995 -2230.0503 0 833400 -2230.0503 -2230.0503 -0.068840404 -0.18309942 -0.24476611 0.22134432 -2230.0503 0 833500 -2230.0503 -2230.0503 0.0084268221 0.0073741761 0.006754431 0.011151859 -2230.0503 0 833600 -2230.0503 -2230.0503 0.00026064242 0.0064149454 -0.0085409524 0.0029079342 -2230.0503 0 833631 -2230.0503 -2230.0503 0.013372745 0.045934707 0.028978124 -0.034794597 -2230.0503 0 Loop time of 2.92482 on 1 procs for 1070 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 = -2229.99812853 -2230.05033384 -2230.05033384 Force two-norm initial, final = 14.3069 0.00021304 Force max component initial, final = 12.684 0.000151434 Final line search alpha, max atom move = 1 0.000151434 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9696 | 1.9696 | 1.9696 | 0.0 | 67.34 Neigh | 0.56148 | 0.56148 | 0.56148 | 0.0 | 19.20 Comm | 0.17483 | 0.17483 | 0.17483 | 0.0 | 5.98 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.01 Modify | 0.001482 | 0.001482 | 0.001482 | 0.0 | 0.05 Other | | 0.217 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 344 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833631 -2229.1758 -2229.1758 1332.6768 -930.52823 1212.3984 3716.1602 -2229.1758 0 833700 -2229.2226 -2229.2226 4.9190619 -22.243515 95.955206 -58.954505 -2229.2226 0 833800 -2229.2238 -2229.2238 1.3383471 -6.1098633 4.0019303 6.1229743 -2229.2238 0 833900 -2229.2238 -2229.2238 -1.1662375 -1.4611939 -1.1075656 -0.92995304 -2229.2238 0 834000 -2229.2239 -2229.2239 -2.928873 2.5368439 -3.9706688 -7.3527941 -2229.2239 0 834100 -2229.2239 -2229.2239 0.020857146 0.094465567 0.094227692 -0.12612182 -2229.2239 0 834200 -2229.2239 -2229.2239 -0.25452737 -0.49690697 -0.2641155 -0.0025596297 -2229.2239 0 834273 -2229.2239 -2229.2239 0.049922218 0.058917067 0.08866583 0.0021837564 -2229.2239 0 Loop time of 2.39846 on 1 procs for 642 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 = -2229.17581288 -2229.22385494 -2229.22385494 Force two-norm initial, final = 13.4887 0.000484068 Force max component initial, final = 12.2492 0.000292317 Final line search alpha, max atom move = 1 0.000292317 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4725 | 1.4725 | 1.4725 | 0.0 | 61.39 Neigh | 0.63512 | 0.63512 | 0.63512 | 0.0 | 26.48 Comm | 0.11815 | 0.11815 | 0.11815 | 0.0 | 4.93 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.04 Other | | 0.1716 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 356 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834273 -2228.4754 -2228.4754 1151.6066 -731.90936 976.63384 3210.0952 -2228.4754 0 834300 -2228.5071 -2228.5071 -191.74255 -202.66378 -352.60451 -19.959358 -2228.5071 0 834400 -2228.5109 -2228.5109 9.6042657 11.168182 10.848568 6.7960471 -2228.5109 0 834500 -2228.511 -2228.511 -4.3991386 -11.766925 -6.5502584 5.1197677 -2228.511 0 834600 -2228.511 -2228.511 3.7135247 11.663446 7.7763804 -8.2992518 -2228.511 0 834700 -2228.511 -2228.511 0.89598699 1.7278775 0.65847751 0.30160594 -2228.511 0 834800 -2228.511 -2228.511 0.13854996 -0.048582365 0.34406394 0.12016832 -2228.511 0 834900 -2228.511 -2228.511 0.12837178 0.12458715 -0.20534506 0.46587326 -2228.511 0 835000 -2228.511 -2228.511 1.1894935 1.6219773 0.88273127 1.0637719 -2228.511 0 835100 -2228.511 -2228.511 -0.067593048 0.021225072 -0.10653829 -0.11746592 -2228.511 0 835200 -2228.511 -2228.511 0.094952621 0.12370086 0.060155753 0.10100125 -2228.511 0 835300 -2228.511 -2228.511 0.079322678 0.066010111 0.083826149 0.088131773 -2228.511 0 835400 -2228.511 -2228.511 -0.050600409 -0.086502658 -0.037442321 -0.027856246 -2228.511 0 835495 -2228.511 -2228.511 0.010273754 -0.0025845262 0.01424815 0.019157637 -2228.511 0 Loop time of 3.88276 on 1 procs for 1222 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.47536269 -2228.51096571 -2228.51096571 Force two-norm initial, final = 11.5336 9.00662e-05 Force max component initial, final = 10.5839 6.31617e-05 Final line search alpha, max atom move = 1 6.31617e-05 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7292 | 2.7292 | 2.7292 | 0.0 | 70.29 Neigh | 0.64518 | 0.64518 | 0.64518 | 0.0 | 16.62 Comm | 0.1285 | 0.1285 | 0.1285 | 0.0 | 3.31 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.01 Modify | 0.025743 | 0.025743 | 0.025743 | 0.0 | 0.66 Other | | 0.3537 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 358 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835495 -2227.9352 -2227.9352 910.83092 -507.1429 736.2507 2503.385 -2227.9352 0 835500 -2227.9459 -2227.9459 -3418.5599 -4875.0412 -3577.8089 -1802.8296 -2227.9459 0 835600 -2227.9568 -2227.9568 -18.520274 -9.4954077 32.699747 -78.765162 -2227.9568 0 835700 -2227.9569 -2227.9569 -9.105625 -21.630493 -5.4042725 -0.28210985 -2227.9569 0 835800 -2227.9569 -2227.9569 0.15977061 -1.9169976 0.31469423 2.0816152 -2227.9569 0 835900 -2227.957 -2227.957 -3.1168754 -4.0194837 -3.6141314 -1.7170111 -2227.957 0 836000 -2227.957 -2227.957 0.089345081 1.8895537 0.12418281 -1.7457013 -2227.957 0 836100 -2227.957 -2227.957 0.06025095 0.0079011442 0.16466445 0.0081872602 -2227.957 0 836200 -2227.957 -2227.957 -0.019987781 -0.051695951 0.0077587718 -0.016026162 -2227.957 0 836260 -2227.957 -2227.957 0.00057525414 0.0017583029 -0.00025452148 0.00022198104 -2227.957 0 Loop time of 2.76064 on 1 procs for 765 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.9352425 -2227.9569523 -2227.9569523 Force two-norm initial, final = 8.92948 5.98497e-06 Force max component initial, final = 8.2557 5.7999e-06 Final line search alpha, max atom move = 1 5.7999e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6695 | 1.6695 | 1.6695 | 0.0 | 60.47 Neigh | 0.71786 | 0.71786 | 0.71786 | 0.0 | 26.00 Comm | 0.11722 | 0.11722 | 0.11722 | 0.0 | 4.25 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.04 Other | | 0.2546 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 394 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836260 -2227.5735 -2227.5735 584.02834 -385.647 467.14619 1670.5858 -2227.5735 0 836300 -2227.5828 -2227.5828 -14.070924 -18.572953 -20.693414 -2.9464065 -2227.5828 0 836400 -2227.5833 -2227.5833 99.324644 147.97563 87.570096 62.428206 -2227.5833 0 836500 -2227.5834 -2227.5834 -1.4614738 3.7219136 -3.9284579 -4.1778771 -2227.5834 0 836600 -2227.5834 -2227.5834 0.18952874 3.5177993 0.72614102 -3.6753541 -2227.5834 0 836700 -2227.5834 -2227.5834 0.0016251372 -0.19950822 0.099752051 0.10463158 -2227.5834 0 836720 -2227.5834 -2227.5834 0.15501919 0.18397602 -0.11259405 0.3936756 -2227.5834 0 Loop time of 2.08729 on 1 procs for 460 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 = -2227.57352673 -2227.58337736 -2227.58337736 Force two-norm initial, final = 5.96998 0.00163825 Force max component initial, final = 5.5103 0.00129849 Final line search alpha, max atom move = 1 0.00129849 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2305 | 1.2305 | 1.2305 | 0.0 | 58.95 Neigh | 0.67004 | 0.67004 | 0.67004 | 0.0 | 32.10 Comm | 0.065032 | 0.065032 | 0.065032 | 0.0 | 3.12 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.03 Other | | 0.1209 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 300 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836720 -2227.3997 -2227.3997 286.06905 -179.41593 222.10517 815.51792 -2227.3997 0 836800 -2227.402 -2227.402 11.824517 5.3710372 -0.34723437 30.449748 -2227.402 0 836900 -2227.4021 -2227.4021 -1.564844 -5.1164528 -0.33813623 0.76005695 -2227.4021 0 837000 -2227.4021 -2227.4021 -0.39631042 5.8139061 -1.6767683 -5.3260691 -2227.4021 0 837100 -2227.4021 -2227.4021 -0.020130389 0.2029253 -0.27484944 0.011532972 -2227.4021 0 837200 -2227.4021 -2227.4021 -0.014344862 0.056009242 -0.034585768 -0.064458062 -2227.4021 0 837300 -2227.4021 -2227.4021 -2.9763782e-06 -3.7698023e-05 0.00012561825 -9.6849362e-05 -2227.4021 0 837400 -2227.4021 -2227.4021 -1.9340279e-06 -1.0659913e-06 -2.7209605e-06 -2.015132e-06 -2227.4021 0 837407 -2227.4021 -2227.4021 3.1116493e-07 5.329315e-07 1.9007371e-07 2.1048958e-07 -2227.4021 0 Loop time of 2.00172 on 1 procs for 687 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 = -2227.39972714 -2227.40209607 -2227.40209607 Force two-norm initial, final = 2.9032 2.08346e-09 Force max component initial, final = 2.69026 1.75818e-09 Final line search alpha, max atom move = 1 1.75818e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3542 | 1.3542 | 1.3542 | 0.0 | 67.65 Neigh | 0.38268 | 0.38268 | 0.38268 | 0.0 | 19.12 Comm | 0.082166 | 0.082166 | 0.082166 | 0.0 | 4.10 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.05 Other | | 0.1815 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 172 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837407 -2227.4152 -2227.4152 9.7591416 20.2639 29.354411 -20.340887 -2227.4152 0 837500 -2227.4152 -2227.4152 -0.72119556 -0.49775744 -0.25028241 -1.4155468 -2227.4152 0 837600 -2227.4152 -2227.4152 -0.43266437 -0.74711945 -0.30257994 -0.24829371 -2227.4152 0 837700 -2227.4152 -2227.4152 0.1601086 -0.011160052 0.22047284 0.27101303 -2227.4152 0 837800 -2227.4152 -2227.4152 0.017182709 -0.061486296 0.031115368 0.081919054 -2227.4152 0 837838 -2227.4152 -2227.4152 -0.00081787197 -0.005105668 0.00075251037 0.0018995417 -2227.4152 0 Loop time of 1.14252 on 1 procs for 431 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.41521892 -2227.41522397 -2227.41522397 Force two-norm initial, final = 0.138348 2.9493e-05 Force max component initial, final = 0.0968411 1.68438e-05 Final line search alpha, max atom move = 1 1.68438e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93766 | 0.93766 | 0.93766 | 0.0 | 82.07 Neigh | 0.0486 | 0.0486 | 0.0486 | 0.0 | 4.25 Comm | 0.042968 | 0.042968 | 0.042968 | 0.0 | 3.76 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.013054 | 0.013054 | 0.013054 | 0.0 | 1.14 Other | | 0.1001 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837838 -2227.621 -2227.621 -341.35746 158.68891 -258.30689 -924.45441 -2227.621 0 837900 -2227.6239 -2227.6239 43.818775 -44.629635 77.360618 98.725342 -2227.6239 0 838000 -2227.624 -2227.624 5.392457 1.2760401 -0.76283323 15.664164 -2227.624 0 838100 -2227.624 -2227.624 -0.50751734 -0.6320222 -0.52010012 -0.3704297 -2227.624 0 838200 -2227.624 -2227.624 0.048841541 0.058232565 0.03719546 0.051096598 -2227.624 0 838300 -2227.624 -2227.624 0.064896391 0.01525614 0.12778055 0.051652481 -2227.624 0 838400 -2227.624 -2227.624 -0.11874926 -0.17866322 -0.060436551 -0.11714801 -2227.624 0 838497 -2227.624 -2227.624 0.017987737 0.042050155 -0.015764766 0.027677823 -2227.624 0 Loop time of 2.04898 on 1 procs for 659 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.62099663 -2227.62397174 -2227.62397174 Force two-norm initial, final = 3.26526 0.000281123 Force max component initial, final = 3.04981 0.000138713 Final line search alpha, max atom move = 1 0.000138713 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3332 | 1.3332 | 1.3332 | 0.0 | 65.06 Neigh | 0.43203 | 0.43203 | 0.43203 | 0.0 | 21.09 Comm | 0.12185 | 0.12185 | 0.12185 | 0.0 | 5.95 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.05 Other | | 0.1607 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 243 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838497 -2228.0134 -2228.0134 -588.96047 391.72881 -472.58325 -1686.027 -2228.0134 0 838500 -2228.0141 -2228.0141 166.22817 -487.71338 324.85585 661.54205 -2228.0141 0 838600 -2228.0238 -2228.0238 -10.195052 27.96455 -3.5350369 -55.014668 -2228.0238 0 838700 -2228.0239 -2228.0239 -11.979379 -5.2710297 30.51087 -61.177977 -2228.0239 0 838800 -2228.0239 -2228.0239 0.10680973 -1.5226617 0.2649724 1.5781185 -2228.0239 0 838900 -2228.0239 -2228.0239 1.3058432 -0.25876155 1.9643637 2.2119274 -2228.0239 0 839000 -2228.0239 -2228.0239 0.3039764 0.19476184 0.043899901 0.67326746 -2228.0239 0 839100 -2228.0239 -2228.0239 0.071500637 0.032675277 0.10229156 0.079535077 -2228.0239 0 839200 -2228.0239 -2228.0239 0.16964659 0.18012848 -0.040276192 0.36908749 -2228.0239 0 839300 -2228.0239 -2228.0239 0.070260749 -0.052908755 0.34615825 -0.082467252 -2228.0239 0 839400 -2228.0239 -2228.0239 0.0044625628 0.063994162 0.025199379 -0.075805853 -2228.0239 0 839430 -2228.0239 -2228.0239 -0.0021711961 -0.0073797357 -0.015797313 0.01666346 -2228.0239 0 Loop time of 2.23921 on 1 procs for 933 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 = -2228.01335375 -2228.02392495 -2228.02392495 Force two-norm initial, final = 6.0267 9.78263e-05 Force max component initial, final = 5.56186 5.49703e-05 Final line search alpha, max atom move = 1 5.49703e-05 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4731 | 1.4731 | 1.4731 | 0.0 | 65.78 Neigh | 0.4714 | 0.4714 | 0.4714 | 0.0 | 21.05 Comm | 0.093349 | 0.093349 | 0.093349 | 0.0 | 4.17 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.06 Other | | 0.1997 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 322 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839430 -2228.5807 -2228.5807 -863.39962 519.29815 -696.60777 -2412.8892 -2228.5807 0 839500 -2228.602 -2228.602 -150.24113 -164.46649 -173.46531 -112.79159 -2228.602 0 839600 -2228.6027 -2228.6027 -6.3442586 -25.511324 -3.1224927 9.6010407 -2228.6027 0 839700 -2228.6027 -2228.6027 -0.38291771 2.1651598 0.33412746 -3.6480403 -2228.6027 0 839800 -2228.6027 -2228.6027 -1.0737729 -0.096491832 1.6054903 -4.7303173 -2228.6027 0 839900 -2228.6027 -2228.6027 0.48629015 0.734277 0.68205117 0.042542283 -2228.6027 0 840000 -2228.6027 -2228.6027 -0.10727387 -0.31257572 -0.54860473 0.53935885 -2228.6027 0 840100 -2228.6027 -2228.6027 -0.10863635 -0.16020907 0.22314396 -0.38884395 -2228.6027 0 840200 -2228.6027 -2228.6027 0.043571015 -0.01214518 0.021343031 0.1215152 -2228.6027 0 840300 -2228.6027 -2228.6027 0.0017314198 -0.0014807609 -0.00017271668 0.0068477371 -2228.6027 0 840400 -2228.6027 -2228.6027 -0.0087282845 -0.0078498086 -0.010917899 -0.0074171463 -2228.6027 0 840500 -2228.6027 -2228.6027 -2.0255523e-05 -0.00041508735 -0.00065327264 0.0010075934 -2228.6027 0 840514 -2228.6027 -2228.6027 0.00046089403 0.0012534936 -7.8945899e-05 0.00020813435 -2228.6027 0 Loop time of 3.50845 on 1 procs for 1084 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 = -2228.58069864 -2228.60272741 -2228.60272741 Force two-norm initial, final = 8.61372 4.29144e-06 Force max component initial, final = 7.9586 4.13349e-06 Final line search alpha, max atom move = 1 4.13349e-06 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4308 | 2.4308 | 2.4308 | 0.0 | 69.29 Neigh | 0.60441 | 0.60441 | 0.60441 | 0.0 | 17.23 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 3.21 Output | 0.012242 | 0.012242 | 0.012242 | 0.0 | 0.35 Modify | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 0.04 Other | | 0.3468 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 302 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840514 -2229.3006 -2229.3006 -1092.7216 675.37116 -925.74603 -3027.7899 -2229.3006 0 840600 -2229.3352 -2229.3352 -11.036134 -14.773996 -1.7492853 -16.585119 -2229.3352 0 840700 -2229.3357 -2229.3357 -4.3877839 9.7831399 10.830464 -33.776956 -2229.3357 0 840800 -2229.3357 -2229.3357 -2.8479761 4.0607823 -1.0909395 -11.513771 -2229.3357 0 840900 -2229.3357 -2229.3357 -4.3513531 -8.5728182 -10.399045 5.9178039 -2229.3357 0 841000 -2229.3357 -2229.3357 0.086924676 0.23548138 0.21090146 -0.18560881 -2229.3357 0 841100 -2229.3357 -2229.3357 -0.16446708 0.47540081 -0.29826042 -0.67054165 -2229.3357 0 841200 -2229.3357 -2229.3357 -0.023771627 -0.011710969 -0.052400759 -0.0072031543 -2229.3357 0 841300 -2229.3357 -2229.3357 0.014311176 0.0037153533 -0.020979446 0.060197622 -2229.3357 0 841400 -2229.3357 -2229.3357 -0.021821716 0.070147917 -0.0063674431 -0.12924562 -2229.3357 0 841500 -2229.3357 -2229.3357 0.04458331 -0.020354684 0.045090098 0.10901452 -2229.3357 0 841600 -2229.3357 -2229.3357 0.029281393 0.08348421 -0.064937913 0.069297881 -2229.3357 0 841700 -2229.3357 -2229.3357 -1.3247193e-05 -0.00010262807 3.954125e-05 2.3345243e-05 -2229.3357 0 841800 -2229.3357 -2229.3357 -5.934038e-07 1.5762647e-07 3.4769474e-06 -5.4147853e-06 -2229.3357 0 841900 -2229.3357 -2229.3357 7.8250474e-07 7.3036573e-07 1.0730972e-06 5.4405133e-07 -2229.3357 0 841904 -2229.3357 -2229.3357 -3.8577569e-08 -1.4079585e-06 2.1916189e-07 1.0730639e-06 -2229.3357 0 Loop time of 3.40485 on 1 procs for 1390 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 = -2229.30062784 -2229.33572261 -2229.33572261 Force two-norm initial, final = 10.869 5.92584e-09 Force max component initial, final = 9.98489 4.64162e-09 Final line search alpha, max atom move = 1 4.64162e-09 Iterations, force evaluations = 1390 2780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.438 | 2.438 | 2.438 | 0.0 | 71.60 Neigh | 0.39054 | 0.39054 | 0.39054 | 0.0 | 11.47 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 3.26 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.01 Modify | 0.0023787 | 0.0023787 | 0.0023787 | 0.0 | 0.07 Other | | 0.4626 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 333 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841904 -2230.1306 -2230.1306 -1221.268 858.40284 -1129.2928 -3392.914 -2230.1306 0 842000 -2230.1759 -2230.1759 36.638554 53.997992 18.766115 37.151554 -2230.1759 0 842100 -2230.1764 -2230.1764 -3.2217668 -2.3713672 4.2443678 -11.538301 -2230.1764 0 842200 -2230.1764 -2230.1764 6.9769572 7.4168124 4.5992881 8.914771 -2230.1764 0 842300 -2230.1764 -2230.1764 0.2013065 -0.092552086 0.059074704 0.63739688 -2230.1764 0 842400 -2230.1764 -2230.1764 0.5108535 0.77218763 -0.25269151 1.0130644 -2230.1764 0 842500 -2230.1764 -2230.1764 -0.041263742 -0.087735005 -0.0092573098 -0.026798911 -2230.1764 0 842600 -2230.1764 -2230.1764 -0.029545295 -0.071887437 -0.046766266 0.030017819 -2230.1764 0 842672 -2230.1764 -2230.1764 -0.15316264 -0.24332858 -0.11319372 -0.10296564 -2230.1764 0 Loop time of 2.57316 on 1 procs for 768 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 = -2230.13061863 -2230.17641179 -2230.17641179 Force two-norm initial, final = 12.3438 0.000955616 Force max component initial, final = 11.1863 0.00080194 Final line search alpha, max atom move = 1 0.00080194 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7926 | 1.7926 | 1.7926 | 0.0 | 69.67 Neigh | 0.50704 | 0.50704 | 0.50704 | 0.0 | 19.70 Comm | 0.074659 | 0.074659 | 0.074659 | 0.0 | 2.90 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.04 Other | | 0.1976 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 300 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842672 -2230.9937 -2230.9937 -1236.8024 1056.9742 -1314.5979 -3452.7836 -2230.9937 0 842700 -2231.0363 -2231.0363 53.480222 -185.27894 101.30362 244.41599 -2231.0363 0 842800 -2231.0417 -2231.0417 25.418067 98.940114 -54.999332 32.31342 -2231.0417 0 842900 -2231.0419 -2231.0419 7.4957541 11.145318 0.79253687 10.549408 -2231.0419 0 843000 -2231.0419 -2231.0419 -0.21482315 1.6975771 3.536653 -5.8786996 -2231.0419 0 843100 -2231.0419 -2231.0419 -0.16881683 0.26193024 -0.98028942 0.2119087 -2231.0419 0 843200 -2231.0419 -2231.0419 0.14463359 -0.26436896 -0.52239389 1.2206636 -2231.0419 0 843300 -2231.0419 -2231.0419 0.021683703 1.4588616 -1.5178862 0.12407566 -2231.0419 0 843400 -2231.0419 -2231.0419 -0.13950457 -0.11105859 -0.26206522 -0.045389916 -2231.0419 0 843500 -2231.0419 -2231.0419 -0.048426935 -0.069030158 -0.1375009 0.061250257 -2231.0419 0 843600 -2231.0419 -2231.0419 -0.061479117 -0.10365231 0.017926883 -0.09871193 -2231.0419 0 843700 -2231.0419 -2231.0419 -0.019891321 -0.010513988 -0.034181026 -0.014978949 -2231.0419 0 843800 -2231.0419 -2231.0419 0.0032916095 0.0061252518 0.0058741738 -0.0021245972 -2231.0419 0 843818 -2231.0419 -2231.0419 0.0097686912 -0.0036113648 0.014988246 0.017929192 -2231.0419 0 Loop time of 2.95266 on 1 procs for 1146 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 = -2230.99366861 -2231.04193847 -2231.04193847 Force two-norm initial, final = 12.887 8.97937e-05 Force max component initial, final = 11.3807 5.91e-05 Final line search alpha, max atom move = 1 5.91e-05 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9791 | 1.9791 | 1.9791 | 0.0 | 67.03 Neigh | 0.60587 | 0.60587 | 0.60587 | 0.0 | 20.52 Comm | 0.13338 | 0.13338 | 0.13338 | 0.0 | 4.52 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.04 Other | | 0.2327 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 475 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843818 -2231.7605 -2231.7605 -1073.9719 1245.6209 -1454.6797 -3012.8567 -2231.7605 0 843900 -2231.7965 -2231.7965 -126.63181 -255.8178 -10.946391 -113.13123 -2231.7965 0 844000 -2231.7976 -2231.7976 -7.5459999 -9.2957975 -53.872623 40.530421 -2231.7976 0 844100 -2231.7977 -2231.7977 -3.9961074 0.21516758 -7.7402394 -4.4632504 -2231.7977 0 844200 -2231.7977 -2231.7977 -0.6646207 4.3553979 -5.1585814 -1.1906787 -2231.7977 0 844300 -2231.7977 -2231.7977 0.20363235 0.20650585 0.46498699 -0.06059578 -2231.7977 0 844400 -2231.7977 -2231.7977 0.13949527 -0.41449337 0.34033283 0.49264635 -2231.7977 0 844500 -2231.7977 -2231.7977 -0.11832525 -0.30502467 0.18798288 -0.23793395 -2231.7977 0 844600 -2231.7977 -2231.7977 0.032125979 0.01870752 0.058353491 0.019316927 -2231.7977 0 844700 -2231.7977 -2231.7977 0.0027143758 0.040976223 -0.021349598 -0.011483498 -2231.7977 0 844742 -2231.7977 -2231.7977 0.0024694661 0.024239434 -0.024139595 0.0073085588 -2231.7977 0 Loop time of 2.05561 on 1 procs for 924 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 = -2231.76051503 -2231.79767545 -2231.79767545 Force two-norm initial, final = 11.948 0.000121248 Force max component initial, final = 9.92802 7.98397e-05 Final line search alpha, max atom move = 1 7.98397e-05 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3229 | 1.3229 | 1.3229 | 0.0 | 64.36 Neigh | 0.47097 | 0.47097 | 0.47097 | 0.0 | 22.91 Comm | 0.090522 | 0.090522 | 0.090522 | 0.0 | 4.40 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.06 Other | | 0.1698 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 396 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844742 -2232.2438 -2232.2438 -655.12372 1413.4242 -1506.0439 -1872.7514 -2232.2438 0 844800 -2232.2584 -2232.2584 49.456455 133.31708 -40.287993 55.340279 -2232.2584 0 844900 -2232.2588 -2232.2588 -6.2520223 3.2443639 -17.363371 -4.6370594 -2232.2588 0 845000 -2232.2588 -2232.2588 -0.42016619 0.13668807 -0.5453651 -0.85182154 -2232.2588 0 845100 -2232.2588 -2232.2588 0.28862705 0.30816163 0.04786462 0.5098549 -2232.2588 0 845200 -2232.2588 -2232.2588 0.040107867 -0.018173049 -0.091783125 0.23027977 -2232.2588 0 845300 -2232.2588 -2232.2588 -0.10449726 -0.08857113 -0.096707283 -0.12821337 -2232.2588 0 845400 -2232.2588 -2232.2588 -0.13726038 -0.18781296 -0.10307445 -0.12089374 -2232.2588 0 845475 -2232.2588 -2232.2588 -0.012344112 0.05780618 -0.025631368 -0.069207147 -2232.2588 0 Loop time of 1.45438 on 1 procs for 733 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 = -2232.24380238 -2232.25881717 -2232.25881717 Force two-norm initial, final = 9.27788 0.000315092 Force max component initial, final = 6.16977 0.000228013 Final line search alpha, max atom move = 1 0.000228013 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97271 | 0.97271 | 0.97271 | 0.0 | 66.88 Neigh | 0.28783 | 0.28783 | 0.28783 | 0.0 | 19.79 Comm | 0.082639 | 0.082639 | 0.082639 | 0.0 | 5.68 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.07 Other | | 0.11 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 246 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845475 -2232.2314 -2232.2314 54.166861 1527.3317 -1436.0355 71.20432 -2232.2314 0 845500 -2232.2325 -2232.2325 -1.2390233 -1.079811 -1.5012566 -1.1360023 -2232.2325 0 845600 -2232.2325 -2232.2325 0.17397405 0.2018519 0.23213897 0.087931293 -2232.2325 0 845700 -2232.2325 -2232.2325 -0.031883957 -0.1023075 0.19817005 -0.19151442 -2232.2325 0 845800 -2232.2325 -2232.2325 0.00031073132 -0.0023347043 0.0099157496 -0.0066488514 -2232.2325 0 845900 -2232.2325 -2232.2325 -2.9969642e-05 -2.5421651e-05 -3.6172257e-05 -2.8315019e-05 -2232.2325 0 845980 -2232.2325 -2232.2325 -1.0978728e-08 -4.130993e-08 -2.569497e-09 1.0943244e-08 -2232.2325 0 Loop time of 1.02986 on 1 procs for 505 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 = -2232.23143889 -2232.23248374 -2232.23248374 Force two-norm initial, final = 6.90988 1.65122e-10 Force max component initial, final = 5.03114 1.3605e-10 Final line search alpha, max atom move = 1 1.3605e-10 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81692 | 0.81692 | 0.81692 | 0.0 | 79.32 Neigh | 0.094672 | 0.094672 | 0.094672 | 0.0 | 9.19 Comm | 0.029607 | 0.029607 | 0.029607 | 0.0 | 2.87 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.06 Other | | 0.08798 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845980 -2231.5799 -2231.5799 1002.1652 1524.4972 -1218.5607 2700.559 -2231.5799 0 846000 -2231.6024 -2231.6024 73.311595 154.26194 87.236076 -21.563229 -2231.6024 0 846100 -2231.6062 -2231.6062 121.17092 183.98764 -56.914502 236.43962 -2231.6062 0 846200 -2231.6066 -2231.6066 -0.21641707 0.46282 0.63417219 -1.7462434 -2231.6066 0 846300 -2231.6066 -2231.6066 0.19121862 0.52427968 0.42972471 -0.38034854 -2231.6066 0 846400 -2231.6066 -2231.6066 1.179637 0.15084358 2.5041267 0.88394074 -2231.6066 0 846500 -2231.6066 -2231.6066 0.13818599 0.11952613 0.10166665 0.19336518 -2231.6066 0 846600 -2231.6066 -2231.6066 -0.016897852 -0.025204871 -0.019725094 -0.0057635908 -2231.6066 0 846676 -2231.6066 -2231.6066 -0.0018526835 -0.0024880125 0.00079909535 -0.0038691333 -2231.6066 0 Loop time of 2.23114 on 1 procs for 696 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 = -2231.57985123 -2231.60656652 -2231.60656652 Force two-norm initial, final = 11.1321 5.22334e-05 Force max component initial, final = 8.89592 1.27447e-05 Final line search alpha, max atom move = 1 1.27447e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.492 | 1.492 | 1.492 | 0.0 | 66.87 Neigh | 0.44169 | 0.44169 | 0.44169 | 0.0 | 19.80 Comm | 0.10084 | 0.10084 | 0.10084 | 0.0 | 4.52 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.04 Other | | 0.1955 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 314 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846676 -2230.3258 -2230.3258 1911.2917 1336.7557 -916.21626 5313.3357 -2230.3258 0 846700 -2230.4117 -2230.4117 -409.07985 312.59096 -648.81652 -891.01398 -2230.4117 0 846800 -2230.423 -2230.423 13.178851 137.76053 -4.4960937 -93.72788 -2230.423 0 846900 -2230.4231 -2230.4231 -5.5090769 -9.503418 -2.7512031 -4.2726098 -2230.4231 0 847000 -2230.4231 -2230.4231 -5.80437 -4.104236 3.3913418 -16.700216 -2230.4231 0 847100 -2230.4231 -2230.4231 -0.83432362 -1.1206719 -0.55985533 -0.82244362 -2230.4231 0 847200 -2230.4231 -2230.4231 0.049710987 0.65782783 -0.55599839 0.047303516 -2230.4231 0 847300 -2230.4231 -2230.4231 0.0061143545 -0.0060610415 0.0086643179 0.015739787 -2230.4231 0 847400 -2230.4231 -2230.4231 0.086273621 0.12940109 0.057834345 0.071585429 -2230.4231 0 847500 -2230.4231 -2230.4231 -0.00094923263 0.0029518263 -0.0053032777 -0.00049624646 -2230.4231 0 847600 -2230.4231 -2230.4231 -0.00012800501 -0.0001837093 3.4066763e-05 -0.00023437249 -2230.4231 0 847700 -2230.4231 -2230.4231 -0.00012312591 -0.00028740726 0.00012535875 -0.00020732923 -2230.4231 0 847800 -2230.4231 -2230.4231 2.9551383e-07 3.3085306e-05 -3.509383e-05 2.8950656e-06 -2230.4231 0 847859 -2230.4231 -2230.4231 -7.4483514e-07 -8.0389983e-07 -4.0545231e-07 -1.0251533e-06 -2230.4231 0 Loop time of 2.22168 on 1 procs for 1183 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 = -2230.3257815 -2230.42313788 -2230.42313788 Force two-norm initial, final = 18.6733 4.50194e-09 Force max component initial, final = 17.506 3.37728e-09 Final line search alpha, max atom move = 1 3.37728e-09 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5274 | 1.5274 | 1.5274 | 0.0 | 68.75 Neigh | 0.4221 | 0.4221 | 0.4221 | 0.0 | 19.00 Comm | 0.086267 | 0.086267 | 0.086267 | 0.0 | 3.88 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.0013585 | 0.0013585 | 0.0013585 | 0.0 | 0.06 Other | | 0.1843 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48482 ave 48482 max 48482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48482 Ave neighs/atom = 417.948 Neighbor list builds = 348 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847859 -2228.6772 -2228.6772 2617.6784 1021.6379 -593.29805 7424.6953 -2228.6772 0 847900 -2228.8447 -2228.8447 -57.800264 -32.764286 -45.722418 -94.914089 -2228.8447 0 848000 -2228.8564 -2228.8564 59.785553 22.012995 78.241331 79.102333 -2228.8564 0 848100 -2228.8567 -2228.8567 12.984986 16.234804 8.379461 14.340693 -2228.8567 0 848200 -2228.8567 -2228.8567 -0.17790316 6.9181312 -4.3708329 -3.0810079 -2228.8567 0 848300 -2228.8567 -2228.8567 -2.2903631 -0.035996072 -4.4106071 -2.4244862 -2228.8567 0 848400 -2228.8567 -2228.8567 -0.42433995 -1.1154386 -0.15396482 -0.003616432 -2228.8567 0 848500 -2228.8567 -2228.8567 0.15406075 0.054141128 0.22034503 0.18769611 -2228.8567 0 848545 -2228.8567 -2228.8567 -0.011970478 -0.042609748 -0.0090443193 0.015742633 -2228.8567 0 Loop time of 1.89303 on 1 procs for 686 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 = -2228.67719924 -2228.85671216 -2228.85671216 Force two-norm initial, final = 25.3021 0.000178037 Force max component initial, final = 24.4708 0.000140514 Final line search alpha, max atom move = 1 0.000140514 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2044 | 1.2044 | 1.2044 | 0.0 | 63.62 Neigh | 0.42941 | 0.42941 | 0.42941 | 0.0 | 22.68 Comm | 0.099337 | 0.099337 | 0.099337 | 0.0 | 5.25 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.04 Other | | 0.159 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48482 ave 48482 max 48482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48482 Ave neighs/atom = 417.948 Neighbor list builds = 348 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848545 -2226.8893 -2226.8893 2967.17 624.44534 -336.42268 8613.4873 -2226.8893 0 848600 -2227.1111 -2227.1111 -1528.5015 -1255.845 -2075.3484 -1254.3112 -2227.1111 0 848700 -2227.1192 -2227.1192 63.453811 97.266361 55.68203 37.413042 -2227.1192 0 848800 -2227.1193 -2227.1193 -8.5343531 5.5871431 -36.342966 5.1527639 -2227.1193 0 848900 -2227.1193 -2227.1193 -6.4741584 -4.2352374 2.9711208 -18.158359 -2227.1193 0 849000 -2227.1193 -2227.1193 -0.71522054 -0.441615 -0.78625279 -0.91779383 -2227.1193 0 849100 -2227.1193 -2227.1193 0.20845947 0.076782684 0.34037524 0.20822048 -2227.1193 0 849200 -2227.1193 -2227.1193 -0.050404213 -0.01855636 -0.068143805 -0.064512473 -2227.1193 0 849288 -2227.1193 -2227.1193 0.0026708118 0.010561678 0.0035025232 -0.0060517659 -2227.1193 0 Loop time of 1.9173 on 1 procs for 743 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 = -2226.88925032 -2227.1193126 -2227.1193126 Force two-norm initial, final = 29.0942 4.92819e-05 Force max component initial, final = 28.4028 3.48505e-05 Final line search alpha, max atom move = 1 3.48505e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1438 | 1.1438 | 1.1438 | 0.0 | 59.66 Neigh | 0.5072 | 0.5072 | 0.5072 | 0.0 | 26.45 Comm | 0.096291 | 0.096291 | 0.096291 | 0.0 | 5.02 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.05 Other | | 0.1688 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 Neighbor list builds = 423 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849288 -2225.1402 -2225.1402 3006.0921 239.99953 -152.02981 8930.3065 -2225.1402 0 849300 -2225.3346 -2225.3346 -495.91148 -543.00201 -523.00084 -421.73158 -2225.3346 0 849400 -2225.3798 -2225.3798 -34.601347 94.562136 -70.302783 -128.06339 -2225.3798 0 849500 -2225.3803 -2225.3803 7.7596004 -16.747554 13.484747 26.541608 -2225.3803 0 849600 -2225.3803 -2225.3803 -0.50803957 -0.69115286 -0.048476394 -0.78448946 -2225.3803 0 849700 -2225.3804 -2225.3804 0.22503904 2.5407238 4.664852 -6.5304586 -2225.3804 0 849800 -2225.3804 -2225.3804 -0.04857733 0.51934791 -0.18572483 -0.47935507 -2225.3804 0 849900 -2225.3804 -2225.3804 0.070288969 0.15679634 0.081130728 -0.027060165 -2225.3804 0 850000 -2225.3804 -2225.3804 -0.070291075 -0.14645908 -0.014756621 -0.049657523 -2225.3804 0 850100 -2225.3804 -2225.3804 -0.0021163998 0.0071603029 -0.013096697 -0.00041280567 -2225.3804 0 850147 -2225.3804 -2225.3804 2.9641624e-06 -5.673999e-05 0.00011539499 -4.9762514e-05 -2225.3804 0 Loop time of 2.24534 on 1 procs for 859 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.14022165 -2225.38036217 -2225.38036217 Force two-norm initial, final = 30.0788 9.26539e-07 Force max component initial, final = 29.4642 3.80937e-07 Final line search alpha, max atom move = 1 3.80937e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4123 | 1.4123 | 1.4123 | 0.0 | 62.90 Neigh | 0.55779 | 0.55779 | 0.55779 | 0.0 | 24.84 Comm | 0.12969 | 0.12969 | 0.12969 | 0.0 | 5.78 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.04 Other | | 0.1444 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 Neighbor list builds = 388 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850147 -2223.5301 -2223.5301 2846.4742 -20.173783 -47.760771 8607.3572 -2223.5301 0 850200 -2223.7425 -2223.7425 -118.351 -113.8523 3.2148651 -244.41556 -2223.7425 0 850300 -2223.7498 -2223.7498 -15.703307 -13.129659 -24.091475 -9.8887866 -2223.7498 0 850400 -2223.7505 -2223.7505 -22.964068 -21.731662 -24.429158 -22.731383 -2223.7505 0 850500 -2223.7506 -2223.7506 -0.26934269 2.3242606 0.13074234 -3.2630311 -2223.7506 0 850600 -2223.7506 -2223.7506 -0.60660184 -0.83159858 -0.5735273 -0.41467963 -2223.7506 0 850700 -2223.7506 -2223.7506 0.13558555 0.10315917 0.095565283 0.2080322 -2223.7506 0 850800 -2223.7506 -2223.7506 0.10424544 0.69804358 -1.1779314 0.79262416 -2223.7506 0 850900 -2223.7506 -2223.7506 0.018809383 0.027706737 0.022333194 0.006388217 -2223.7506 0 851000 -2223.7506 -2223.7506 -0.013299126 -0.07502974 -0.03595281 0.071085172 -2223.7506 0 851100 -2223.7506 -2223.7506 -0.008091111 -0.017704255 -0.0056005647 -0.00096851347 -2223.7506 0 851179 -2223.7506 -2223.7506 0.0076891126 0.0088301359 0.0065289609 0.007708241 -2223.7506 0 Loop time of 2.81971 on 1 procs for 1032 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 = -2223.53007 -2223.75059545 -2223.75059545 Force two-norm initial, final = 28.9772 5.98037e-05 Force max component initial, final = 28.4156 2.91715e-05 Final line search alpha, max atom move = 1 2.91715e-05 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8872 | 1.8872 | 1.8872 | 0.0 | 66.93 Neigh | 0.52601 | 0.52601 | 0.52601 | 0.0 | 18.65 Comm | 0.15174 | 0.15174 | 0.15174 | 0.0 | 5.38 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.04 Other | | 0.2534 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 456 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851179 -2222.1 -2222.1 2577.4327 -199.46535 7.6656691 7924.0979 -2222.1 0 851200 -2222.265 -2222.265 -972.39584 -269.03517 -243.86375 -2404.2886 -2222.265 0 851300 -2222.2836 -2222.2836 143.0594 -44.581139 240.03827 233.72108 -2222.2836 0 851400 -2222.2847 -2222.2847 6.0159517 21.26259 -4.682253 1.4675186 -2222.2847 0 851500 -2222.2847 -2222.2847 4.940224 2.1799506 1.3673819 11.273339 -2222.2847 0 851600 -2222.2847 -2222.2847 0.7670698 0.4950943 1.141315 0.66480015 -2222.2847 0 851700 -2222.2847 -2222.2847 -0.18244823 -0.36502576 -0.10687167 -0.075447244 -2222.2847 0 851800 -2222.2847 -2222.2847 -0.0098602443 0.13533146 -0.22939057 0.064478379 -2222.2847 0 851900 -2222.2847 -2222.2847 -0.06531643 -0.47174467 0.10601121 0.16978417 -2222.2847 0 851941 -2222.2847 -2222.2847 0.10546785 0.10081725 -0.1501775 0.36576379 -2222.2847 0 Loop time of 1.85961 on 1 procs for 762 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 = -2222.10001702 -2222.28474549 -2222.28474549 Force two-norm initial, final = 26.6825 0.00136237 Force max component initial, final = 26.1755 0.00120818 Final line search alpha, max atom move = 1 0.00120818 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0687 | 1.0687 | 1.0687 | 0.0 | 57.47 Neigh | 0.56039 | 0.56039 | 0.56039 | 0.0 | 30.13 Comm | 0.089227 | 0.089227 | 0.089227 | 0.0 | 4.80 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.05 Other | | 0.1401 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 434 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851941 -2222.0573 -2222.0573 366.68073 91.475417 -118.0444 1126.6112 -2222.0573 0 852000 -2222.0613 -2222.0613 7.4048685 -0.80061508 22.673958 0.34126246 -2222.0613 0 852100 -2222.0615 -2222.0615 0.73401825 4.0649114 -1.1598432 -0.70301349 -2222.0615 0 852200 -2222.0615 -2222.0615 -2.0781065 -7.2779463 -4.0440858 5.0877126 -2222.0615 0 852300 -2222.0615 -2222.0615 -0.43319494 -0.17036891 -0.72033855 -0.40887736 -2222.0615 0 852400 -2222.0615 -2222.0615 -0.32205405 -0.53768624 -0.37171263 -0.056763288 -2222.0615 0 852500 -2222.0615 -2222.0615 -0.34202422 -0.6820007 -0.18518455 -0.15888742 -2222.0615 0 852600 -2222.0615 -2222.0615 -0.11242215 -0.2139447 -0.094852245 -0.028469511 -2222.0615 0 852700 -2222.0615 -2222.0615 0.11979523 0.16870758 0.012855425 0.1778227 -2222.0615 0 852734 -2222.0615 -2222.0615 -0.031530714 0.046595802 0.032084564 -0.17327251 -2222.0615 0 Loop time of 2.13421 on 1 procs for 793 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.05733606 -2222.06151898 -2222.06151898 Force two-norm initial, final = 3.82466 0.000639003 Force max component initial, final = 3.72359 0.000572686 Final line search alpha, max atom move = 1 0.000572686 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6311 | 1.6311 | 1.6311 | 0.0 | 76.43 Neigh | 0.24135 | 0.24135 | 0.24135 | 0.0 | 11.31 Comm | 0.10116 | 0.10116 | 0.10116 | 0.0 | 4.74 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.05 Other | | 0.1594 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 236 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852734 -2220.6398 -2220.6398 2283.2366 -248.7066 16.902851 7081.5137 -2220.6398 0 852800 -2220.7827 -2220.7827 -167.91469 -205.53423 -984.07873 685.86888 -2220.7827 0 852900 -2220.7861 -2220.7861 -23.660303 -30.776611 6.2991301 -46.50343 -2220.7861 0 853000 -2220.7863 -2220.7863 95.117978 51.893035 116.19301 117.26789 -2220.7863 0 853100 -2220.7863 -2220.7863 0.7447977 0.96814834 -1.5457135 2.8119583 -2220.7863 0 853200 -2220.7863 -2220.7863 4.2738901 7.733509 -0.93765478 6.0258161 -2220.7863 0 853300 -2220.7863 -2220.7863 0.64298205 1.2729043 -0.18647082 0.8425127 -2220.7863 0 853400 -2220.7863 -2220.7863 -0.0025703469 0.24899397 0.9315858 -1.1882908 -2220.7863 0 853500 -2220.7863 -2220.7863 -0.46041168 -0.19591688 -1.132272 -0.053046116 -2220.7863 0 853600 -2220.7863 -2220.7863 0.029630886 0.12625682 0.0061003488 -0.043464514 -2220.7863 0 853673 -2220.7863 -2220.7863 -0.0065940312 -0.046178242 0.022938735 0.0034574131 -2220.7863 0 Loop time of 2.85499 on 1 procs for 939 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.63975676 -2220.78629169 -2220.78629169 Force two-norm initial, final = 23.8501 0.0001802 Force max component initial, final = 23.4073 0.000152727 Final line search alpha, max atom move = 1 0.000152727 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6596 | 1.6596 | 1.6596 | 0.0 | 58.13 Neigh | 0.78538 | 0.78538 | 0.78538 | 0.0 | 27.51 Comm | 0.14649 | 0.14649 | 0.14649 | 0.0 | 5.13 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.04 Other | | 0.2619 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 442 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853673 -2219.5982 -2219.5982 1914.3726 -336.39722 37.372687 6042.1423 -2219.5982 0 853700 -2219.6962 -2219.6962 -400.93581 -575.08211 -513.0757 -114.64964 -2219.6962 0 853800 -2219.7054 -2219.7054 171.67053 77.929121 309.35481 127.72768 -2219.7054 0 853900 -2219.7061 -2219.7061 -2.6336165 2.3452322 -8.0114781 -2.2346036 -2219.7061 0 854000 -2219.7062 -2219.7062 -1.4577667 -0.86234482 -0.040184941 -3.4707702 -2219.7062 0 854100 -2219.7062 -2219.7062 -2.4617832 -3.3330059 -3.2052149 -0.84712894 -2219.7062 0 854200 -2219.7062 -2219.7062 -0.025743155 -0.40440123 0.36241301 -0.035241242 -2219.7062 0 854231 -2219.7062 -2219.7062 -0.078610737 0.032206262 -0.089803166 -0.17823531 -2219.7062 0 Loop time of 2.04353 on 1 procs for 558 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 = -2219.59816409 -2219.70617597 -2219.70617597 Force two-norm initial, final = 20.372 0.00076167 Force max component initial, final = 19.9821 0.000589443 Final line search alpha, max atom move = 1 0.000589443 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 49.15 Neigh | 0.80772 | 0.80772 | 0.80772 | 0.0 | 39.53 Comm | 0.10296 | 0.10296 | 0.10296 | 0.0 | 5.04 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.04 Other | | 0.1276 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 457 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854231 -2218.7391 -2218.7391 1554.5885 -364.37917 18.071468 5010.0732 -2218.7391 0 854300 -2218.8119 -2218.8119 -38.87575 -56.349918 -30.595983 -29.68135 -2218.8119 0 854400 -2218.8143 -2218.8143 7.7754678 3.8366642 10.773385 8.7163542 -2218.8143 0 854500 -2218.8144 -2218.8144 -3.428855 -6.9176454 -0.66738757 -2.7015319 -2218.8144 0 854600 -2218.8144 -2218.8144 6.5503109 5.5894608 0.27408569 13.787386 -2218.8144 0 854700 -2218.8144 -2218.8144 0.81726217 -0.66693231 2.1026622 1.0160566 -2218.8144 0 854800 -2218.8144 -2218.8144 -0.17394063 -0.13578511 -0.15840987 -0.22762693 -2218.8144 0 854900 -2218.8144 -2218.8144 -0.023596907 0.050353362 -0.059765671 -0.061378413 -2218.8144 0 855000 -2218.8144 -2218.8144 0.039260419 0.038882468 0.13291848 -0.054019694 -2218.8144 0 855010 -2218.8144 -2218.8144 -0.034254888 -0.020482777 -0.02100036 -0.061281527 -2218.8144 0 Loop time of 1.94424 on 1 procs for 779 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 = -2218.73906979 -2218.81438996 -2218.81438996 Force two-norm initial, final = 16.9122 0.000437226 Force max component initial, final = 16.5763 0.000202756 Final line search alpha, max atom move = 1 0.000202756 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1598 | 1.1598 | 1.1598 | 0.0 | 59.65 Neigh | 0.56108 | 0.56108 | 0.56108 | 0.0 | 28.86 Comm | 0.07663 | 0.07663 | 0.07663 | 0.0 | 3.94 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.05 Other | | 0.1456 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 439 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855010 -2218.0534 -2218.0534 1237.2629 -324.64158 22.383383 4014.0469 -2218.0534 0 855100 -2218.1017 -2218.1017 0.88442003 -13.492935 73.375348 -57.229152 -2218.1017 0 855200 -2218.1023 -2218.1023 -23.519368 -6.5796051 -18.870569 -45.107929 -2218.1023 0 855300 -2218.1023 -2218.1023 -1.3584931 12.351626 -10.917813 -5.5092926 -2218.1023 0 855400 -2218.1023 -2218.1023 -0.76255266 -0.13449052 -1.2862532 -0.86691425 -2218.1023 0 855500 -2218.1023 -2218.1023 0.21267725 0.30903365 0.22249027 0.10650784 -2218.1023 0 855600 -2218.1023 -2218.1023 -0.21714548 -0.78112064 0.29545879 -0.16577459 -2218.1023 0 855700 -2218.1023 -2218.1023 0.23434633 -0.16321189 0.47149582 0.39475506 -2218.1023 0 855743 -2218.1023 -2218.1023 0.00018044353 -0.0074400804 -0.047113019 0.05509443 -2218.1023 0 Loop time of 1.51932 on 1 procs for 733 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 = -2218.05336146 -2218.10232271 -2218.10232271 Force two-norm initial, final = 13.5593 0.00041248 Force max component initial, final = 13.2859 0.000182355 Final line search alpha, max atom move = 1 0.000182355 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92671 | 0.92671 | 0.92671 | 0.0 | 61.00 Neigh | 0.39833 | 0.39833 | 0.39833 | 0.0 | 26.22 Comm | 0.069232 | 0.069232 | 0.069232 | 0.0 | 4.56 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.07 Other | | 0.1238 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 380 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855743 -2217.5323 -2217.5323 920.27204 -295.8456 25.744388 3030.9173 -2217.5323 0 855800 -2217.5601 -2217.5601 -35.486954 -15.766841 -34.898197 -55.795823 -2217.5601 0 855900 -2217.5608 -2217.5608 -0.65984574 0.53289967 0.72219263 -3.2346295 -2217.5608 0 856000 -2217.5608 -2217.5608 0.20957574 -2.4261849 1.9691398 1.0857724 -2217.5608 0 856100 -2217.5608 -2217.5608 -0.32491346 -0.23291852 -1.5898163 0.8479944 -2217.5608 0 856200 -2217.5608 -2217.5608 -0.54286324 -1.2069277 -0.19490484 -0.22675719 -2217.5608 0 856300 -2217.5608 -2217.5608 -0.54263062 -0.68856635 -0.40732995 -0.53199555 -2217.5608 0 856400 -2217.5608 -2217.5608 -0.04184912 0.052218851 -0.055963215 -0.121803 -2217.5608 0 856500 -2217.5608 -2217.5608 -0.0074517062 -0.023632709 0.022450002 -0.021172412 -2217.5608 0 856600 -2217.5608 -2217.5608 0.0001926223 0.0018716652 -0.00026313523 -0.001030663 -2217.5608 0 856700 -2217.5608 -2217.5608 -0.00013572371 -0.00021045408 -0.00022667387 2.9956816e-05 -2217.5608 0 856762 -2217.5608 -2217.5608 3.9554594e-05 -1.550812e-05 0.00016511757 -3.0945671e-05 -2217.5608 0 Loop time of 2.18178 on 1 procs for 1019 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 = -2217.53229467 -2217.5608346 -2217.5608346 Force two-norm initial, final = 10.2559 5.99295e-07 Force max component initial, final = 10.035 5.46802e-07 Final line search alpha, max atom move = 1 5.46802e-07 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5728 | 1.5728 | 1.5728 | 0.0 | 72.09 Neigh | 0.34073 | 0.34073 | 0.34073 | 0.0 | 15.62 Comm | 0.080419 | 0.080419 | 0.080419 | 0.0 | 3.69 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.06 Other | | 0.1862 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 314 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856762 -2217.1681 -2217.1681 646.63226 -197.50411 10.91284 2126.488 -2217.1681 0 856800 -2217.1812 -2217.1812 -56.311735 -65.702176 3.8875528 -107.12058 -2217.1812 0 856900 -2217.1822 -2217.1822 12.966416 31.680325 5.4041807 1.8147411 -2217.1822 0 857000 -2217.1822 -2217.1822 0.35635768 -0.40614078 0.071808297 1.4034055 -2217.1822 0 857100 -2217.1822 -2217.1822 -0.16727695 -0.63285406 -0.29777232 0.42879551 -2217.1822 0 857200 -2217.1822 -2217.1822 0.64813804 0.89884365 2.5396686 -1.4940981 -2217.1822 0 857300 -2217.1822 -2217.1822 -0.040166125 -0.25463999 0.27371866 -0.13957704 -2217.1822 0 857400 -2217.1822 -2217.1822 -0.10475438 -0.13026311 0.054396535 -0.23839656 -2217.1822 0 857500 -2217.1822 -2217.1822 0.050325169 0.052076075 0.022385574 0.076513859 -2217.1822 0 857600 -2217.1822 -2217.1822 -0.00061621071 0.0027587464 0.0010483795 -0.005655758 -2217.1822 0 857700 -2217.1822 -2217.1822 -1.0849397e-05 -0.0013413596 4.6543188e-06 0.0013041571 -2217.1822 0 857800 -2217.1822 -2217.1822 0.00048982615 0.00072344796 0.0010964688 -0.00035043835 -2217.1822 0 857809 -2217.1822 -2217.1822 -0.00030605824 0.00021757186 -0.00036154326 -0.00077420333 -2217.1822 0 Loop time of 2.13441 on 1 procs for 1047 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 = -2217.1680871 -2217.18223794 -2217.18223794 Force two-norm initial, final = 7.19116 3.19849e-06 Force max component initial, final = 7.04225 2.56392e-06 Final line search alpha, max atom move = 1 2.56392e-06 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4407 | 1.4407 | 1.4407 | 0.0 | 67.50 Neigh | 0.37318 | 0.37318 | 0.37318 | 0.0 | 17.48 Comm | 0.09615 | 0.09615 | 0.09615 | 0.0 | 4.50 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.06 Other | | 0.2227 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 304 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857809 -2216.9561 -2216.9561 364.35081 -128.12484 5.2681145 1215.9091 -2216.9561 0 857900 -2216.9609 -2216.9609 -34.240184 -26.866852 -0.085720765 -75.767979 -2216.9609 0 858000 -2216.9609 -2216.9609 -2.0285862 2.1153129 -6.6973041 -1.5037673 -2216.9609 0 858100 -2216.961 -2216.961 0.11079756 0.24286566 -0.041989274 0.13151629 -2216.961 0 858200 -2216.961 -2216.961 -0.066819456 -0.031797088 -0.17901529 0.010354007 -2216.961 0 858300 -2216.961 -2216.961 -0.0031414443 -0.04873295 -0.019417722 0.058726339 -2216.961 0 858400 -2216.961 -2216.961 0.0019797351 0.011990244 -0.010415902 0.0043648626 -2216.961 0 858500 -2216.961 -2216.961 0.020338293 0.034315697 0.0077160471 0.018983135 -2216.961 0 858600 -2216.961 -2216.961 -0.00067849533 0.00026428521 -0.0010911556 -0.0012086156 -2216.961 0 858700 -2216.961 -2216.961 -6.076015e-06 -5.599386e-06 -5.9355755e-06 -6.6930836e-06 -2216.961 0 858800 -2216.961 -2216.961 6.2325541e-08 6.2987765e-08 5.5073008e-08 6.8915851e-08 -2216.961 0 858804 -2216.961 -2216.961 2.4182008e-08 9.6828542e-10 2.6348803e-09 6.8942858e-08 -2216.961 0 Loop time of 1.85839 on 1 procs for 995 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 = -2216.95612294 -2216.96095192 -2216.96095192 Force two-norm initial, final = 4.11861 3.91843e-10 Force max component initial, final = 4.0274 2.28357e-10 Final line search alpha, max atom move = 1 2.28357e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.381 | 1.381 | 1.381 | 0.0 | 74.31 Neigh | 0.23959 | 0.23959 | 0.23959 | 0.0 | 12.89 Comm | 0.068897 | 0.068897 | 0.068897 | 0.0 | 3.71 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.02 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.07 Other | | 0.1674 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 214 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858804 -2216.8937 -2216.8937 136.25861 17.890551 1.9275003 388.95778 -2216.8937 0 858900 -2216.8941 -2216.8941 0.88668286 1.1158745 0.40168957 1.1424845 -2216.8941 0 859000 -2216.8941 -2216.8941 -0.063732804 -0.16800526 0.12950822 -0.15270137 -2216.8941 0 859100 -2216.8941 -2216.8941 0.020606094 -0.18146628 -0.13645825 0.37974281 -2216.8941 0 859200 -2216.8941 -2216.8941 -0.037433537 0.042491284 -0.11242876 -0.042363134 -2216.8941 0 859300 -2216.8941 -2216.8941 -0.0024951177 -0.0018508365 -0.0022264549 -0.0034080619 -2216.8941 0 859350 -2216.8941 -2216.8941 -0.0050064117 -0.0044032171 0.0013241758 -0.011940194 -2216.8941 0 Loop time of 1.1621 on 1 procs for 546 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 = -2216.89365343 -2216.89412469 -2216.89412469 Force two-norm initial, final = 1.31003 5.7974e-05 Force max component initial, final = 1.28846 3.95531e-05 Final line search alpha, max atom move = 1 3.95531e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84256 | 0.84256 | 0.84256 | 0.0 | 72.50 Neigh | 0.17167 | 0.17167 | 0.17167 | 0.0 | 14.77 Comm | 0.042134 | 0.042134 | 0.042134 | 0.0 | 3.63 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.06 Other | | 0.1049 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 162 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859350 -2216.9793 -2216.9793 -127.03763 51.7443 8.4313525 -441.28853 -2216.9793 0 859400 -2216.9799 -2216.9799 -5.7934516 28.822139 -57.270534 11.068041 -2216.9799 0 859500 -2216.98 -2216.98 -8.3035455 -4.8333308 -10.917368 -9.1599374 -2216.98 0 859600 -2216.98 -2216.98 0.35625398 0.72576493 -0.010787447 0.35378445 -2216.98 0 859700 -2216.98 -2216.98 0.47938358 0.31118915 -0.060656759 1.1876183 -2216.98 0 859761 -2216.98 -2216.98 0.070404092 0.18121793 0.068064927 -0.038070579 -2216.98 0 Loop time of 0.976365 on 1 procs for 411 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 = -2216.97926914 -2216.97995303 -2216.97995303 Force two-norm initial, final = 1.49854 0.000753191 Force max component initial, final = 1.46186 0.000600298 Final line search alpha, max atom move = 1 0.000600298 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59088 | 0.59088 | 0.59088 | 0.0 | 60.52 Neigh | 0.26197 | 0.26197 | 0.26197 | 0.0 | 26.83 Comm | 0.049546 | 0.049546 | 0.049546 | 0.0 | 5.07 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.05 Other | | 0.07339 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 190 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859761 -2217.2137 -2217.2137 -395.43168 113.56586 -15.088127 -1284.7728 -2217.2137 0 859800 -2217.2188 -2217.2188 16.351432 1.2211477 29.668072 18.165077 -2217.2188 0 859900 -2217.2192 -2217.2192 -12.625017 -37.420642 31.115418 -31.569827 -2217.2192 0 860000 -2217.2192 -2217.2192 0.11798371 1.0833601 6.1887218 -6.9181307 -2217.2192 0 860100 -2217.2192 -2217.2192 0.038533819 -0.20692296 0.67297395 -0.35044954 -2217.2192 0 860200 -2217.2192 -2217.2192 -0.072356746 -0.044693196 -0.066388652 -0.10598839 -2217.2192 0 860300 -2217.2192 -2217.2192 0.088058971 0.10722672 0.16014138 -0.0031911833 -2217.2192 0 860400 -2217.2192 -2217.2192 -0.02363328 -0.033861744 -0.03318829 -0.003849804 -2217.2192 0 860500 -2217.2192 -2217.2192 0.02800287 0.0022246184 0.044831353 0.036952639 -2217.2192 0 860600 -2217.2192 -2217.2192 0.0040296397 0.00480196 0.002176869 0.0051100901 -2217.2192 0 860700 -2217.2192 -2217.2192 4.5551486e-05 2.9669317e-05 0.00010870982 -1.7246735e-06 -2217.2192 0 860764 -2217.2192 -2217.2192 2.3077286e-06 3.3258354e-06 1.6459504e-06 1.9514e-06 -2217.2192 0 Loop time of 2.24287 on 1 procs for 1003 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 = -2217.21370976 -2217.21922947 -2217.21922947 Force two-norm initial, final = 4.34314 1.53584e-08 Force max component initial, final = 4.25592 1.10158e-08 Final line search alpha, max atom move = 1 1.10158e-08 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6747 | 1.6747 | 1.6747 | 0.0 | 74.67 Neigh | 0.2618 | 0.2618 | 0.2618 | 0.0 | 11.67 Comm | 0.084411 | 0.084411 | 0.084411 | 0.0 | 3.76 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.05 Other | | 0.2205 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 258 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860764 -2217.6006 -2217.6006 -650.26881 161.27539 -23.407583 -2088.6742 -2217.6006 0 860800 -2217.6143 -2217.6143 265.26936 341.16649 248.6592 205.98241 -2217.6143 0 860900 -2217.6154 -2217.6154 19.747009 14.923581 6.5294739 37.787972 -2217.6154 0 861000 -2217.6155 -2217.6155 -1.8498115 -3.3277046 2.481629 -4.7033588 -2217.6155 0 861100 -2217.6155 -2217.6155 -0.067555361 -2.0177915 1.7420718 0.073053635 -2217.6155 0 861200 -2217.6155 -2217.6155 -0.1196191 -0.11862335 0.087031007 -0.32726496 -2217.6155 0 861300 -2217.6155 -2217.6155 0.076651464 -0.084041388 0.016340915 0.29765486 -2217.6155 0 861400 -2217.6155 -2217.6155 -0.079877885 -0.26067116 -0.054075852 0.075113357 -2217.6155 0 861500 -2217.6155 -2217.6155 -0.025017908 -0.038256766 0.0288155 -0.065612458 -2217.6155 0 861503 -2217.6155 -2217.6155 -0.080647728 -0.049641369 -0.095665704 -0.09663611 -2217.6155 0 Loop time of 1.83598 on 1 procs for 739 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 = -2217.60058875 -2217.61550429 -2217.61550429 Force two-norm initial, final = 7.05432 0.000532495 Force max component initial, final = 6.91814 0.000320077 Final line search alpha, max atom move = 1 0.000320077 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2385 | 1.2385 | 1.2385 | 0.0 | 67.45 Neigh | 0.35951 | 0.35951 | 0.35951 | 0.0 | 19.58 Comm | 0.072227 | 0.072227 | 0.072227 | 0.0 | 3.93 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.05 Other | | 0.1647 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 310 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861503 -2218.1464 -2218.1464 -866.84722 258.54797 -11.841352 -2847.2483 -2218.1464 0 861600 -2218.1747 -2218.1747 -23.984616 -137.40727 -4.8263697 70.279796 -2218.1747 0 861700 -2218.175 -2218.175 -1.0784394 -0.65264141 -4.9020831 2.3194064 -2218.175 0 861800 -2218.175 -2218.175 2.5745666 3.569619 4.4690989 -0.31501804 -2218.175 0 861900 -2218.175 -2218.175 1.6088784 2.4218811 -1.2683966 3.6731508 -2218.175 0 862000 -2218.175 -2218.175 0.12742833 1.5318603 -0.23039597 -0.91917937 -2218.175 0 862100 -2218.175 -2218.175 -0.1206925 -0.26382697 -0.086212672 -0.012037862 -2218.175 0 862200 -2218.175 -2218.175 -0.34421549 -0.32187759 -0.46321431 -0.24755456 -2218.175 0 862300 -2218.175 -2218.175 0.051183404 0.12703466 0.028845418 -0.0023298628 -2218.175 0 862400 -2218.175 -2218.175 0.0083565928 0.0046850837 -0.002711478 0.023096173 -2218.175 0 862500 -2218.175 -2218.175 0.010218715 0.018243583 0.0075561487 0.0048564137 -2218.175 0 862600 -2218.175 -2218.175 4.2405756e-06 -2.1002594e-05 -1.5798545e-05 4.9522865e-05 -2218.175 0 862700 -2218.175 -2218.175 3.7430943e-08 2.32213e-07 -2.8629171e-07 1.6637154e-07 -2218.175 0 862740 -2218.175 -2218.175 1.0864143e-08 -6.6387713e-08 -3.5073981e-07 4.4971995e-07 -2218.175 0 Loop time of 2.8566 on 1 procs for 1237 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 = -2218.14640559 -2218.17504618 -2218.17504618 Force two-norm initial, final = 9.62899 2.17959e-09 Force max component initial, final = 9.42897 1.48929e-09 Final line search alpha, max atom move = 1 1.48929e-09 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9998 | 1.9998 | 1.9998 | 0.0 | 70.01 Neigh | 0.43779 | 0.43779 | 0.43779 | 0.0 | 15.33 Comm | 0.09455 | 0.09455 | 0.09455 | 0.0 | 3.31 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.05 Other | | 0.3226 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 296 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862740 -2218.859 -2218.859 -1138.7769 266.97458 -38.499685 -3644.8055 -2218.859 0 862800 -2218.9041 -2218.9041 34.815101 57.64071 45.796438 1.0081545 -2218.9041 0 862900 -2218.9063 -2218.9063 -4.9912713 24.003416 -58.789639 19.812409 -2218.9063 0 863000 -2218.9065 -2218.9065 0.64749472 0.94374589 0.83933276 0.15940552 -2218.9065 0 863100 -2218.9065 -2218.9065 6.5500058 4.7967257 10.931608 3.9216836 -2218.9065 0 863200 -2218.9065 -2218.9065 -0.89273326 -2.8142099 -1.7500051 1.8860152 -2218.9065 0 863300 -2218.9065 -2218.9065 0.1300529 0.099869884 0.099156667 0.19113216 -2218.9065 0 863400 -2218.9065 -2218.9065 -0.042046024 -0.13012518 -0.1053911 0.1093782 -2218.9065 0 863500 -2218.9065 -2218.9065 0.064322941 0.00090773643 0.078328065 0.11373302 -2218.9065 0 863565 -2218.9065 -2218.9065 -0.00033036239 -0.00089210265 -3.8180542e-05 -6.0803962e-05 -2218.9065 0 Loop time of 2.28163 on 1 procs for 825 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 = -2218.85898052 -2218.90650668 -2218.90650668 Force two-norm initial, final = 12.3067 7.39301e-06 Force max component initial, final = 12.0672 2.95253e-06 Final line search alpha, max atom move = 1 2.95253e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4141 | 1.4141 | 1.4141 | 0.0 | 61.98 Neigh | 0.5912 | 0.5912 | 0.5912 | 0.0 | 25.91 Comm | 0.082959 | 0.082959 | 0.082959 | 0.0 | 3.64 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.05 Other | | 0.192 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 424 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863565 -2219.7468 -2219.7468 -1406.1884 275.55624 -60.365619 -4433.7559 -2219.7468 0 863600 -2219.8122 -2219.8122 -399.88371 463.81607 -937.74152 -725.72567 -2219.8122 0 863700 -2219.8176 -2219.8176 23.349676 77.249219 -126.1874 118.98721 -2219.8176 0 863800 -2219.8181 -2219.8181 -8.3283306 -10.110551 -4.7961574 -10.078283 -2219.8181 0 863900 -2219.8182 -2219.8182 30.492143 30.162498 10.213426 51.100503 -2219.8182 0 864000 -2219.8182 -2219.8182 0.37013327 0.78571021 0.27412157 0.050568034 -2219.8182 0 864100 -2219.8182 -2219.8182 -0.50252418 -1.3829701 -0.90242071 0.77781833 -2219.8182 0 864200 -2219.8182 -2219.8182 -0.061402263 -0.13757438 -0.10513776 0.058505356 -2219.8182 0 864300 -2219.8182 -2219.8182 0.099718405 0.040745831 0.32511892 -0.066709533 -2219.8182 0 864400 -2219.8182 -2219.8182 -0.0097165719 -0.010155737 -0.0078302626 -0.011163716 -2219.8182 0 864500 -2219.8182 -2219.8182 -0.0020567095 -0.0099980991 -0.0060476292 0.0098755999 -2219.8182 0 864600 -2219.8182 -2219.8182 0.0035202794 0.0050734189 0.002441799 0.0030456202 -2219.8182 0 864700 -2219.8182 -2219.8182 4.5647611e-05 2.0315485e-05 6.413608e-05 5.249127e-05 -2219.8182 0 864800 -2219.8182 -2219.8182 3.4992883e-07 2.8253097e-08 2.6505531e-07 7.5647808e-07 -2219.8182 0 864832 -2219.8182 -2219.8182 1.976212e-08 4.7834453e-08 1.1538324e-07 -1.0393133e-07 -2219.8182 0 Loop time of 3.18794 on 1 procs for 1267 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 = -2219.74682436 -2219.81821939 -2219.81821939 Force two-norm initial, final = 14.957 7.10425e-10 Force max component initial, final = 14.6745 3.81754e-10 Final line search alpha, max atom move = 1 3.81754e-10 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1646 | 2.1646 | 2.1646 | 0.0 | 67.90 Neigh | 0.61942 | 0.61942 | 0.61942 | 0.0 | 19.43 Comm | 0.14211 | 0.14211 | 0.14211 | 0.0 | 4.46 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.01 Modify | 0.0017397 | 0.0017397 | 0.0017397 | 0.0 | 0.05 Other | | 0.2597 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 Neighbor list builds = 478 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864832 -2220.8195 -2220.8195 -1646.6565 265.2782 -33.872979 -5171.3747 -2220.8195 0 864900 -2220.9153 -2220.9153 65.924401 171.56966 83.892152 -57.688611 -2220.9153 0 865000 -2220.9189 -2220.9189 8.3751945 30.287937 20.695401 -25.857755 -2220.9189 0 865100 -2220.919 -2220.919 0.2178625 0.81626747 -1.3234928 1.1608128 -2220.919 0 865200 -2220.919 -2220.919 -3.9661256 4.4345792 -12.875418 -3.4575381 -2220.919 0 865300 -2220.919 -2220.919 -3.305564 -4.2737134 -2.2258324 -3.4171462 -2220.919 0 865400 -2220.919 -2220.919 0.14780396 0.35177587 0.053013117 0.038622881 -2220.919 0 865500 -2220.919 -2220.919 -0.1678118 -0.029931185 -0.37251716 -0.10098705 -2220.919 0 865600 -2220.919 -2220.919 0.20135429 0.35586244 0.39895608 -0.15075564 -2220.919 0 865700 -2220.919 -2220.919 -0.0523011 -0.030929976 -0.051335818 -0.074637507 -2220.919 0 865800 -2220.919 -2220.919 -3.4863493e-05 -0.00014469228 -0.00054522964 0.00058533144 -2220.919 0 865900 -2220.919 -2220.919 -7.3461305e-07 -5.1548753e-06 -1.8948545e-06 4.8458906e-06 -2220.919 0 865937 -2220.919 -2220.919 9.2900113e-06 -5.2299716e-06 2.0812378e-05 1.2287627e-05 -2220.919 0 Loop time of 3.07976 on 1 procs for 1105 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.81949542 -2220.91902082 -2220.91902082 Force two-norm initial, final = 17.4334 8.28235e-08 Force max component initial, final = 17.1091 6.88284e-08 Final line search alpha, max atom move = 1 6.88284e-08 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1816 | 2.1816 | 2.1816 | 0.0 | 70.84 Neigh | 0.48498 | 0.48498 | 0.48498 | 0.0 | 15.75 Comm | 0.095883 | 0.095883 | 0.095883 | 0.0 | 3.11 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 0.05 Other | | 0.3154 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 384 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865937 -2222.0831 -2222.0831 -1876.5354 237.68623 -1.3529378 -5865.9396 -2222.0831 0 866000 -2222.2096 -2222.2096 -857.09418 -931.89215 -475.08117 -1164.3092 -2222.2096 0 866100 -2222.2143 -2222.2143 4.8552117 -7.7563795 14.889321 7.4326937 -2222.2143 0 866200 -2222.2144 -2222.2144 -0.93129105 -1.0061255 -0.56493624 -1.2228114 -2222.2144 0 866300 -2222.2144 -2222.2144 1.8713166 4.2275858 -0.11572724 1.5020911 -2222.2144 0 866400 -2222.2144 -2222.2144 -3.1679735 -2.3504509 0.2435818 -7.3970514 -2222.2144 0 866500 -2222.2144 -2222.2144 1.3446728 4.9162546 -2.0697306 1.1874943 -2222.2144 0 866582 -2222.2144 -2222.2144 -0.1297935 -0.10668314 -0.11748931 -0.16520805 -2222.2144 0 Loop time of 1.4958 on 1 procs for 645 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 = -2222.08312915 -2222.21444013 -2222.21444013 Force two-norm initial, final = 19.7645 0.00077548 Force max component initial, final = 19.3982 0.000546339 Final line search alpha, max atom move = 1 0.000546339 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90322 | 0.90322 | 0.90322 | 0.0 | 60.38 Neigh | 0.39842 | 0.39842 | 0.39842 | 0.0 | 26.64 Comm | 0.0578 | 0.0578 | 0.0578 | 0.0 | 3.86 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.05 Other | | 0.1354 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 389 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866582 -2223.5385 -2223.5385 -2146.5263 99.818174 -2.0032229 -6537.3938 -2223.5385 0 866600 -2223.6788 -2223.6788 130.78694 286.71974 179.80391 -74.162827 -2223.6788 0 866700 -2223.7028 -2223.7028 -114.47806 -14.349805 -116.62171 -212.46268 -2223.7028 0 866800 -2223.7042 -2223.7042 -3.61035 -4.7557254 0.061585426 -6.1369099 -2223.7042 0 866900 -2223.7042 -2223.7042 0.20008588 0.62623598 -0.73885618 0.71287784 -2223.7042 0 867000 -2223.7043 -2223.7043 -1.0951043 1.3888388 -3.2296886 -1.444463 -2223.7043 0 867100 -2223.7043 -2223.7043 -0.052623747 -0.13658083 -0.047183784 0.025893377 -2223.7043 0 867130 -2223.7043 -2223.7043 0.0096837102 0.02420145 -0.014191546 0.019041227 -2223.7043 0 Loop time of 1.5246 on 1 procs for 548 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 = -2223.53850308 -2223.70425989 -2223.70425989 Force two-norm initial, final = 22.0059 0.000194985 Force max component initial, final = 21.6075 7.9938e-05 Final line search alpha, max atom move = 1 7.9938e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80087 | 0.80087 | 0.80087 | 0.0 | 52.53 Neigh | 0.5542 | 0.5542 | 0.5542 | 0.0 | 36.35 Comm | 0.063044 | 0.063044 | 0.063044 | 0.0 | 4.14 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.05 Other | | 0.1056 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 463 Dangerous builds = 331 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867130 -2225.1696 -2225.1696 -2303.9038 -29.42871 85.84218 -6968.1249 -2225.1696 0 867200 -2225.3559 -2225.3559 -449.37136 228.77113 -1201.6665 -375.21872 -2225.3559 0 867300 -2225.3642 -2225.3642 -19.880867 -87.810759 5.4646448 22.703511 -2225.3642 0 867400 -2225.3649 -2225.3649 6.2847202 19.027607 3.7724349 -3.9458813 -2225.3649 0 867500 -2225.3649 -2225.3649 0.96764678 0.8074873 1.2597022 0.83575089 -2225.3649 0 867600 -2225.365 -2225.365 0.2450707 -1.8299796 3.8610903 -1.2958985 -2225.365 0 867700 -2225.365 -2225.365 -0.20877888 -0.10047666 -0.32540504 -0.20045494 -2225.365 0 867800 -2225.365 -2225.365 -0.39194854 -0.46382326 -0.34541156 -0.36661079 -2225.365 0 867900 -2225.365 -2225.365 0.019005933 0.041496339 -0.0027249269 0.018246387 -2225.365 0 867949 -2225.365 -2225.365 -0.039278796 -0.066854023 0.0053935082 -0.056375874 -2225.365 0 Loop time of 2.48644 on 1 procs for 819 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.16962819 -2225.36495078 -2225.36495078 Force two-norm initial, final = 23.4614 0.000430817 Force max component initial, final = 23.0179 0.000220683 Final line search alpha, max atom move = 1 0.000220683 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.592 | 1.592 | 1.592 | 0.0 | 64.03 Neigh | 0.57934 | 0.57934 | 0.57934 | 0.0 | 23.30 Comm | 0.11178 | 0.11178 | 0.11178 | 0.0 | 4.50 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.04 Other | | 0.2021 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 456 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867949 -2226.9298 -2226.9298 -2482.7548 -268.45026 127.90264 -7307.7168 -2226.9298 0 868000 -2227.1329 -2227.1329 -86.629623 -750.22403 366.23215 124.10301 -2227.1329 0 868100 -2227.1449 -2227.1449 -86.642151 -176.8554 -87.467088 4.3960336 -2227.1449 0 868200 -2227.1453 -2227.1453 -1.6091779 -0.66531582 -0.6946735 -3.4675443 -2227.1453 0 868300 -2227.1453 -2227.1453 1.0565139 1.0590624 1.1143522 0.99612708 -2227.1453 0 868400 -2227.1454 -2227.1454 2.2169633 0.92661923 5.7083501 0.015920609 -2227.1454 0 868500 -2227.1454 -2227.1454 -0.10979543 -0.89946202 -0.042476838 0.61255257 -2227.1454 0 868600 -2227.1454 -2227.1454 0.0025330471 0.0026812503 0.0031200113 0.0017978796 -2227.1454 0 868700 -2227.1454 -2227.1454 0.0022034124 0.0092725247 -0.0012808384 -0.0013814492 -2227.1454 0 868729 -2227.1454 -2227.1454 -0.0013185932 0.010391944 -0.005472822 -0.0088749021 -2227.1454 0 Loop time of 1.6696 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.92983903 -2227.1453559 -2227.1453559 Force two-norm initial, final = 24.6118 5.06136e-05 Force max component initial, final = 24.1251 3.42818e-05 Final line search alpha, max atom move = 1 3.42818e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97727 | 0.97727 | 0.97727 | 0.0 | 58.53 Neigh | 0.4824 | 0.4824 | 0.4824 | 0.0 | 28.89 Comm | 0.075313 | 0.075313 | 0.075313 | 0.0 | 4.51 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.06 Other | | 0.1334 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 458 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868729 -2228.7308 -2228.7308 -2444.3357 -541.23209 308.64476 -7100.4198 -2228.7308 0 868800 -2228.9345 -2228.9345 159.44219 328.00107 366.34827 -216.02277 -2228.9345 0 868900 -2228.9401 -2228.9401 -14.937442 1.3043925 -51.227846 5.1111282 -2228.9401 0 869000 -2228.9407 -2228.9407 -8.7581851 -12.930158 -4.4124815 -8.9319162 -2228.9407 0 869100 -2228.9408 -2228.9408 -0.92846271 1.2010197 0.37635211 -4.3627599 -2228.9408 0 869200 -2228.9408 -2228.9408 1.8586101 0.071765371 3.6336579 1.8704069 -2228.9408 0 869300 -2228.9408 -2228.9408 -0.068236337 -0.10342269 0.023606665 -0.12489299 -2228.9408 0 869400 -2228.9408 -2228.9408 -0.23857935 -0.12662257 -0.19765756 -0.39145792 -2228.9408 0 869500 -2228.9408 -2228.9408 -0.033532787 -0.023747557 -0.055321884 -0.021528921 -2228.9408 0 869542 -2228.9408 -2228.9408 -0.01436845 -0.061836853 0.049768411 -0.031036907 -2228.9408 0 Loop time of 1.78727 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.73083296 -2228.94077992 -2228.94077992 Force two-norm initial, final = 23.9922 0.000338406 Force max component initial, final = 23.4262 0.000203876 Final line search alpha, max atom move = 1 0.000203876 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0259 | 1.0259 | 1.0259 | 0.0 | 57.40 Neigh | 0.54006 | 0.54006 | 0.54006 | 0.0 | 30.22 Comm | 0.080489 | 0.080489 | 0.080489 | 0.0 | 4.50 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.02 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.06 Other | | 0.1394 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 502 Dangerous builds = 358 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869542 -2230.4138 -2230.4138 -2283.7463 -907.20421 522.68778 -6466.7224 -2230.4138 0 869600 -2230.5776 -2230.5776 -110.27768 -553.18056 346.92411 -124.57659 -2230.5776 0 869700 -2230.5864 -2230.5864 49.842915 127.96366 17.911807 3.6532753 -2230.5864 0 869800 -2230.5866 -2230.5866 -1.2354848 3.102247 -7.3525245 0.54382322 -2230.5866 0 869900 -2230.5867 -2230.5867 0.036259593 2.2123804 2.9406759 -5.0442775 -2230.5867 0 870000 -2230.5867 -2230.5867 -2.6424718 -5.129461 0.53065547 -3.3286098 -2230.5867 0 870100 -2230.5867 -2230.5867 0.082470429 0.13790759 0.084383004 0.025120694 -2230.5867 0 870200 -2230.5867 -2230.5867 0.0076645436 0.0046443089 -0.012609396 0.030958718 -2230.5867 0 870300 -2230.5867 -2230.5867 -0.0001239476 -0.00015059228 5.3043926e-05 -0.00027429446 -2230.5867 0 870341 -2230.5867 -2230.5867 -0.00048488134 -0.00075574893 -0.00014817087 -0.00055072423 -2230.5867 0 Loop time of 1.64054 on 1 procs for 799 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.41380866 -2230.5866965 -2230.5866965 Force two-norm initial, final = 22.0357 5.71053e-06 Force max component initial, final = 21.3231 2.49053e-06 Final line search alpha, max atom move = 1 2.49053e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 61.52 Neigh | 0.42277 | 0.42277 | 0.42277 | 0.0 | 25.77 Comm | 0.071718 | 0.071718 | 0.071718 | 0.0 | 4.37 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.06 Other | | 0.1355 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 396 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870341 -2231.7677 -2231.7677 -1791.1934 -1250.9285 852.25484 -4974.9065 -2231.7677 0 870400 -2231.8676 -2231.8676 118.30987 280.33981 88.749319 -14.159506 -2231.8676 0 870500 -2231.8714 -2231.8714 -129.95378 129.8735 -322.73645 -196.99838 -2231.8714 0 870600 -2231.8719 -2231.8719 -14.052582 -10.20363 -4.0190906 -27.935026 -2231.8719 0 870700 -2231.8719 -2231.8719 -4.6687828 -9.1998673 0.37495228 -5.1814335 -2231.8719 0 870800 -2231.8719 -2231.8719 -0.59777431 -0.58670207 -0.84353036 -0.36309049 -2231.8719 0 870900 -2231.8719 -2231.8719 0.36352738 0.99360124 0.33762663 -0.24064573 -2231.8719 0 871000 -2231.8719 -2231.8719 0.029669365 0.55476368 -0.33056315 -0.13519244 -2231.8719 0 871100 -2231.8719 -2231.8719 -0.086603647 -0.095456367 -0.064611849 -0.099742726 -2231.8719 0 871149 -2231.8719 -2231.8719 -0.00015438559 -0.00057124085 0.00049702275 -0.00038893866 -2231.8719 0 Loop time of 2.66166 on 1 procs for 808 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.76772805 -2231.8718856 -2231.8718856 Force two-norm initial, final = 17.4798 6.14135e-06 Force max component initial, final = 16.3956 1.88194e-06 Final line search alpha, max atom move = 1 1.88194e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6657 | 1.6657 | 1.6657 | 0.0 | 62.58 Neigh | 0.67315 | 0.67315 | 0.67315 | 0.0 | 25.29 Comm | 0.10411 | 0.10411 | 0.10411 | 0.0 | 3.91 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.04 Other | | 0.2174 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 385 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871149 -2232.5781 -2232.5781 -1141.9607 -1634.827 1214.004 -3005.059 -2232.5781 0 871200 -2232.6119 -2232.6119 9.3745887 65.582553 -15.693023 -21.765764 -2232.6119 0 871300 -2232.6138 -2232.6138 -47.900303 -89.032398 -15.673884 -38.994627 -2232.6138 0 871400 -2232.6139 -2232.6139 9.9810063 10.809054 31.571757 -12.437792 -2232.6139 0 871500 -2232.6139 -2232.6139 1.441099 -0.69901793 3.6936875 1.3286273 -2232.6139 0 871600 -2232.6139 -2232.6139 -0.3088091 -0.026716816 -0.96129525 0.061584751 -2232.6139 0 871700 -2232.6139 -2232.6139 0.32212928 1.6443074 -0.033755986 -0.64416355 -2232.6139 0 871800 -2232.6139 -2232.6139 -0.007382517 0.017386272 -0.04929238 0.0097585575 -2232.6139 0 871900 -2232.6139 -2232.6139 -0.00035573607 0.00045868549 -0.0009893419 -0.0005365518 -2232.6139 0 872000 -2232.6139 -2232.6139 -0.0012558526 -0.0041307922 0.00046486159 -0.00010162713 -2232.6139 0 872100 -2232.6139 -2232.6139 -0.00079841344 -0.00065000474 0.00018463732 -0.0019298729 -2232.6139 0 872200 -2232.6139 -2232.6139 -7.0294205e-05 -6.4735049e-05 -9.8256409e-05 -4.7891159e-05 -2232.6139 0 872300 -2232.6139 -2232.6139 1.5068529e-08 4.6878354e-08 -3.7596032e-08 3.5923266e-08 -2232.6139 0 872367 -2232.6139 -2232.6139 2.9123951e-09 1.5067467e-08 2.7346055e-08 -3.3676337e-08 -2232.6139 0 Loop time of 2.49229 on 1 procs for 1218 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 = -2232.57810188 -2232.61389955 -2232.61389955 Force two-norm initial, final = 12.1305 1.70894e-10 Force max component initial, final = 9.89988 1.1095e-10 Final line search alpha, max atom move = 1 1.1095e-10 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7588 | 1.7588 | 1.7588 | 0.0 | 70.57 Neigh | 0.43121 | 0.43121 | 0.43121 | 0.0 | 17.30 Comm | 0.096265 | 0.096265 | 0.096265 | 0.0 | 3.86 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.06 Other | | 0.2043 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 391 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872367 -2232.749 -2232.749 -238.76901 -1686.3345 1529.8176 -559.79011 -2232.749 0 872400 -2232.7512 -2232.7512 -16.290277 -3.13469 -46.552294 0.81615306 -2232.7512 0 872500 -2232.7513 -2232.7513 -1.618814 -1.6643979 -2.9754493 -0.21659479 -2232.7513 0 872600 -2232.7513 -2232.7513 -0.73364895 1.4791499 -2.5920344 -1.0880623 -2232.7513 0 872700 -2232.7513 -2232.7513 -0.011947313 0.0071353367 0.0078583731 -0.05083565 -2232.7513 0 872800 -2232.7513 -2232.7513 -0.084936556 -0.035980789 -0.15460856 -0.064220314 -2232.7513 0 872900 -2232.7513 -2232.7513 -0.0022000899 -0.044055933 -0.072516088 0.10997175 -2232.7513 0 873000 -2232.7513 -2232.7513 -0.015244135 -0.01931368 -0.041842759 0.015424033 -2232.7513 0 873009 -2232.7513 -2232.7513 0.0099723666 -0.0061879457 0.015238728 0.020866318 -2232.7513 0 Loop time of 1.03599 on 1 procs for 642 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.74898865 -2232.75131186 -2232.75131186 Force two-norm initial, final = 7.7314 0.000121036 Force max component initial, final = 5.55422 6.87269e-05 Final line search alpha, max atom move = 1 6.87269e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73806 | 0.73806 | 0.73806 | 0.0 | 71.24 Neigh | 0.16083 | 0.16083 | 0.16083 | 0.0 | 15.52 Comm | 0.042465 | 0.042465 | 0.042465 | 0.0 | 4.10 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.07 Other | | 0.09372 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 168 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873009 -2232.3699 -2232.3699 587.12884 -1624.2595 1783.0643 1602.5817 -2232.3699 0 873100 -2232.3805 -2232.3805 1.0550261 40.621052 -9.2258666 -28.230107 -2232.3805 0 873200 -2232.3807 -2232.3807 -2.0624551 -4.093553 2.1947496 -4.2885621 -2232.3807 0 873300 -2232.3807 -2232.3807 -0.19094521 1.2336242 -0.8879457 -0.91851417 -2232.3807 0 873400 -2232.3807 -2232.3807 -0.7092198 -0.2915096 -1.4144686 -0.42168117 -2232.3807 0 873500 -2232.3807 -2232.3807 0.11718114 -0.27346521 -0.301953 0.92696162 -2232.3807 0 873549 -2232.3807 -2232.3807 -0.0090732044 0.011541843 -0.016031371 -0.022730086 -2232.3807 0 Loop time of 1.16442 on 1 procs for 540 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 = -2232.36991287 -2232.38069311 -2232.38069311 Force two-norm initial, final = 9.60215 0.000180255 Force max component initial, final = 5.87255 7.48594e-05 Final line search alpha, max atom move = 1 7.48594e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70497 | 0.70497 | 0.70497 | 0.0 | 60.54 Neigh | 0.29039 | 0.29039 | 0.29039 | 0.0 | 24.94 Comm | 0.060713 | 0.060713 | 0.060713 | 0.0 | 5.21 Output | 0.01238 | 0.01238 | 0.01238 | 0.0 | 1.06 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.06 Other | | 0.09531 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 280 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873549 -2231.6587 -2231.6587 1097.7905 -1446.4608 1756.1666 2983.6656 -2231.6587 0 873600 -2231.6904 -2231.6904 16.954813 67.352675 9.111695 -25.59993 -2231.6904 0 873700 -2231.6916 -2231.6916 2.904943 3.646335 2.3704153 2.6980787 -2231.6916 0 873800 -2231.6917 -2231.6917 -1.5689678 -0.79169329 -2.1758016 -1.7394085 -2231.6917 0 873900 -2231.6917 -2231.6917 0.24476426 0.26862408 0.17165304 0.29401564 -2231.6917 0 874000 -2231.6917 -2231.6917 0.85628675 0.60846965 1.451579 0.50881162 -2231.6917 0 874100 -2231.6917 -2231.6917 0.0013700477 0.044054752 -0.019071316 -0.020873292 -2231.6917 0 874200 -2231.6917 -2231.6917 0.018485308 0.033111016 -0.027150404 0.049495313 -2231.6917 0 874300 -2231.6917 -2231.6917 0.0045830756 -0.0039777347 0.013663647 0.0040633142 -2231.6917 0 874374 -2231.6917 -2231.6917 -1.3949095e-05 -0.00016754294 0.00016439372 -3.8698065e-05 -2231.6917 0 Loop time of 1.44404 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.65869756 -2231.69169725 -2231.69169725 Force two-norm initial, final = 12.5335 7.40466e-06 Force max component initial, final = 9.82783 1.6311e-06 Final line search alpha, max atom move = 1 1.6311e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95377 | 0.95377 | 0.95377 | 0.0 | 66.05 Neigh | 0.30505 | 0.30505 | 0.30505 | 0.0 | 21.13 Comm | 0.06115 | 0.06115 | 0.06115 | 0.0 | 4.23 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.07 Other | | 0.1228 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 322 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874374 -2230.8275 -2230.8275 1345.8055 -1219.7411 1616.7781 3640.3794 -2230.8275 0 874400 -2230.8682 -2230.8682 -8.5856568 -70.796074 62.160027 -17.120924 -2230.8682 0 874500 -2230.8732 -2230.8732 -45.355336 -9.4294149 -73.724016 -52.912577 -2230.8732 0 874600 -2230.8737 -2230.8737 -12.921105 -18.71011 -2.6348999 -17.418305 -2230.8737 0 874700 -2230.8738 -2230.8738 0.56789911 0.60149241 1.5675373 -0.46533242 -2230.8738 0 874800 -2230.8738 -2230.8738 -2.2311572 -2.9593171 -0.6701441 -3.0640105 -2230.8738 0 874858 -2230.8738 -2230.8738 0.18284368 0.11720949 0.16275278 0.26856878 -2230.8738 0 Loop time of 1.04743 on 1 procs for 484 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.82749807 -2230.87378384 -2230.87378384 Force two-norm initial, final = 13.9495 0.00114642 Force max component initial, final = 11.9934 0.000884759 Final line search alpha, max atom move = 1 0.000884759 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58624 | 0.58624 | 0.58624 | 0.0 | 55.97 Neigh | 0.33487 | 0.33487 | 0.33487 | 0.0 | 31.97 Comm | 0.046758 | 0.046758 | 0.046758 | 0.0 | 4.46 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.06 Other | | 0.07878 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 332 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874858 -2230.0235 -2230.0235 1317.0165 -1023.7469 1379.0527 3595.7437 -2230.0235 0 874900 -2230.0657 -2230.0657 10.233662 5.3597653 -0.57151753 25.912739 -2230.0657 0 875000 -2230.0681 -2230.0681 -4.8771488 -3.037506 -5.1375035 -6.4564369 -2230.0681 0 875100 -2230.0682 -2230.0682 -14.534499 -12.872929 -18.124683 -12.605885 -2230.0682 0 875200 -2230.0682 -2230.0682 -0.48554863 -0.21291341 -0.78320689 -0.4605256 -2230.0682 0 875300 -2230.0682 -2230.0682 -0.093113885 -0.21282857 -0.043277182 -0.023235901 -2230.0682 0 875385 -2230.0682 -2230.0682 -0.00041411224 0.11888284 -0.0025523659 -0.11757281 -2230.0682 0 Loop time of 1.13098 on 1 procs for 527 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 = -2230.02348688 -2230.06822238 -2230.06822238 Force two-norm initial, final = 13.3601 0.000571626 Force max component initial, final = 11.8493 0.000391909 Final line search alpha, max atom move = 1 0.000391909 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68091 | 0.68091 | 0.68091 | 0.0 | 60.20 Neigh | 0.31742 | 0.31742 | 0.31742 | 0.0 | 28.07 Comm | 0.048123 | 0.048123 | 0.048123 | 0.0 | 4.25 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.06 Other | | 0.08367 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 320 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875385 -2229.3291 -2229.3291 1163.7639 -778.08743 1129.4457 3139.9335 -2229.3291 0 875400 -2229.3566 -2229.3566 -17.425223 3.6789082 -211.03488 155.0803 -2229.3566 0 875500 -2229.363 -2229.363 7.3802309 7.9640779 6.3356367 7.8409782 -2229.363 0 875600 -2229.3634 -2229.3634 -2.8544442 -4.6223011 -0.04727771 -3.8937539 -2229.3634 0 875700 -2229.3634 -2229.3634 -0.38731535 0.13345142 0.47309566 -1.7684931 -2229.3634 0 875800 -2229.3634 -2229.3634 0.028546974 0.04115814 -0.034741842 0.079224623 -2229.3634 0 875900 -2229.3634 -2229.3634 0.089454449 0.087014349 0.24690733 -0.06555833 -2229.3634 0 875954 -2229.3634 -2229.3634 0.00150471 -0.00037159459 0.0011886953 0.0036970292 -2229.3634 0 Loop time of 1.58524 on 1 procs for 569 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.3291371 -2229.36341826 -2229.36341826 Force two-norm initial, final = 11.4962 1.97114e-05 Force max component initial, final = 10.3498 1.21857e-05 Final line search alpha, max atom move = 1 1.21857e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92505 | 0.92505 | 0.92505 | 0.0 | 58.35 Neigh | 0.46939 | 0.46939 | 0.46939 | 0.0 | 29.61 Comm | 0.083107 | 0.083107 | 0.083107 | 0.0 | 5.24 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.05 Other | | 0.1067 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 302 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875954 -2228.7897 -2228.7897 901.05379 -558.1042 814.90922 2446.3564 -2228.7897 0 876000 -2228.8096 -2228.8096 1.8686553 28.146619 18.126685 -40.667338 -2228.8096 0 876100 -2228.8107 -2228.8107 6.1476035 7.2865559 6.6366852 4.5195693 -2228.8107 0 876200 -2228.8108 -2228.8108 7.8250438 4.3450507 14.206394 4.9236869 -2228.8108 0 876300 -2228.8108 -2228.8108 0.1266104 0.85708114 -0.66070898 0.18345902 -2228.8108 0 876400 -2228.8108 -2228.8108 0.22658356 -0.27475268 0.13436672 0.82013663 -2228.8108 0 876500 -2228.8108 -2228.8108 -0.073933653 -0.20951472 -0.023023013 0.010736778 -2228.8108 0 876600 -2228.8108 -2228.8108 -0.19276352 -0.49332812 -0.47957441 0.39461197 -2228.8108 0 876700 -2228.8108 -2228.8108 0.30818955 0.27569454 0.46651036 0.18236376 -2228.8108 0 876800 -2228.8108 -2228.8108 0.0036477782 -0.0046702366 0.0061131886 0.0095003825 -2228.8108 0 876892 -2228.8108 -2228.8108 -0.0017292287 -0.0031045315 -0.01523982 0.013156665 -2228.8108 0 Loop time of 1.62446 on 1 procs for 938 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 = -2228.78971962 -2228.8107668 -2228.8107668 Force two-norm initial, final = 8.85732 6.74558e-05 Force max component initial, final = 8.06545 5.0252e-05 Final line search alpha, max atom move = 1 5.0252e-05 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1173 | 1.1173 | 1.1173 | 0.0 | 68.78 Neigh | 0.29665 | 0.29665 | 0.29665 | 0.0 | 18.26 Comm | 0.068251 | 0.068251 | 0.068251 | 0.0 | 4.20 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.07 Other | | 0.1409 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 298 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876892 -2228.4275 -2228.4275 588.57582 -403.85168 526.42318 1643.156 -2228.4275 0 876900 -2228.4341 -2228.4341 -80.501088 -67.0429 -53.198602 -121.26176 -2228.4341 0 877000 -2228.437 -2228.437 -58.388265 -87.054581 22.740225 -110.85044 -2228.437 0 877100 -2228.4371 -2228.4371 -1.3939398 -0.75417621 -5.2288248 1.8011816 -2228.4371 0 877200 -2228.4371 -2228.4371 -0.40620629 -0.081812462 -0.2330083 -0.90379811 -2228.4371 0 877300 -2228.4371 -2228.4371 0.34430479 1.210381 -0.0052940403 -0.1721726 -2228.4371 0 877400 -2228.4371 -2228.4371 -0.11420376 -0.043970014 -0.15412694 -0.14451431 -2228.4371 0 877500 -2228.4371 -2228.4371 0.068905981 0.16787167 0.12965094 -0.09080466 -2228.4371 0 877600 -2228.4371 -2228.4371 0.035824301 -0.11556564 0.099469174 0.12356937 -2228.4371 0 877689 -2228.4371 -2228.4371 0.032873225 -0.0066201736 0.084031809 0.021208039 -2228.4371 0 Loop time of 1.68032 on 1 procs for 797 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 = -2228.42750575 -2228.43714433 -2228.43714433 Force two-norm initial, final = 5.94991 0.0002958 Force max component initial, final = 5.41833 0.000277125 Final line search alpha, max atom move = 1 0.000277125 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1453 | 1.1453 | 1.1453 | 0.0 | 68.16 Neigh | 0.31923 | 0.31923 | 0.31923 | 0.0 | 19.00 Comm | 0.057376 | 0.057376 | 0.057376 | 0.0 | 3.41 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.05 Other | | 0.1573 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 274 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877689 -2228.2542 -2228.2542 289.93041 -169.41758 262.50289 776.70591 -2228.2542 0 877700 -2228.256 -2228.256 -84.350021 -264.95871 -186.24568 198.15433 -2228.256 0 877800 -2228.2565 -2228.2565 17.057894 25.715362 9.5182355 15.940083 -2228.2565 0 877900 -2228.2565 -2228.2565 1.7245634 0.051154917 2.3664384 2.7560969 -2228.2565 0 878000 -2228.2565 -2228.2565 1.3887367 2.6671923 -2.2295345 3.7285524 -2228.2565 0 878100 -2228.2565 -2228.2565 0.045119377 0.063772376 0.067282657 0.0043030978 -2228.2565 0 878200 -2228.2565 -2228.2565 -0.0036164705 0.0074773726 -0.050800065 0.032473281 -2228.2565 0 878239 -2228.2565 -2228.2565 0.017091678 0.032725025 0.031773843 -0.013223833 -2228.2565 0 Loop time of 1.34718 on 1 procs for 550 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 = -2228.2542216 -2228.25653063 -2228.25653063 Force two-norm initial, final = 2.81369 0.000156844 Force max component initial, final = 2.56151 0.000107933 Final line search alpha, max atom move = 1 0.000107933 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8055 | 0.8055 | 0.8055 | 0.0 | 59.79 Neigh | 0.37736 | 0.37736 | 0.37736 | 0.0 | 28.01 Comm | 0.068093 | 0.068093 | 0.068093 | 0.0 | 5.05 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.05 Other | | 0.09541 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 208 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878239 -2228.2727 -2228.2727 -10.646139 16.36334 -3.4226254 -44.879132 -2228.2727 0 878300 -2228.2728 -2228.2728 0.84988902 1.6189494 -0.017857332 0.94857493 -2228.2728 0 878400 -2228.2728 -2228.2728 0.57161719 0.74187103 0.65654503 0.3164355 -2228.2728 0 878500 -2228.2728 -2228.2728 0.014489091 -0.15549558 -0.019040596 0.21800345 -2228.2728 0 878600 -2228.2728 -2228.2728 0.030687476 0.033120637 0.020328691 0.038613099 -2228.2728 0 878611 -2228.2728 -2228.2728 0.0021576497 0.015717051 0.0048136982 -0.0140578 -2228.2728 0 Loop time of 0.592508 on 1 procs for 372 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 = -2228.27274525 -2228.27275494 -2228.27275494 Force two-norm initial, final = 0.161913 0.000141042 Force max component initial, final = 0.148017 5.18367e-05 Final line search alpha, max atom move = 1 5.18367e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43457 | 0.43457 | 0.43457 | 0.0 | 73.34 Neigh | 0.065409 | 0.065409 | 0.065409 | 0.0 | 11.04 Comm | 0.022794 | 0.022794 | 0.022794 | 0.0 | 3.85 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.07 Other | | 0.06924 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878611 -2228.4826 -2228.4826 -346.96064 173.92129 -291.30768 -923.49555 -2228.4826 0 878700 -2228.4856 -2228.4856 -0.25632457 8.6855123 -3.7412209 -5.713265 -2228.4856 0 878800 -2228.4856 -2228.4856 -1.7321574 0.74352075 -4.3997443 -1.5402487 -2228.4856 0 878900 -2228.4856 -2228.4856 0.65569556 0.13693138 -0.2007773 2.0309326 -2228.4856 0 879000 -2228.4856 -2228.4856 -0.13649764 0.0047097913 0.49554099 -0.9097437 -2228.4856 0 879100 -2228.4856 -2228.4856 0.030404696 0.1125633 -0.014539648 -0.0068095638 -2228.4856 0 879176 -2228.4856 -2228.4856 0.12927133 0.26757251 0.048514874 0.071726601 -2228.4856 0 Loop time of 1.01957 on 1 procs for 565 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 = -2228.48262148 -2228.48563876 -2228.48563876 Force two-norm initial, final = 3.30066 0.00105456 Force max component initial, final = 3.0458 0.000882407 Final line search alpha, max atom move = 1 0.000882407 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66435 | 0.66435 | 0.66435 | 0.0 | 65.16 Neigh | 0.22901 | 0.22901 | 0.22901 | 0.0 | 22.46 Comm | 0.043044 | 0.043044 | 0.043044 | 0.0 | 4.22 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.07 Other | | 0.08236 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 224 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879176 -2228.8793 -2228.8793 -578.08919 436.39228 -526.9035 -1643.7563 -2228.8793 0 879200 -2228.8886 -2228.8886 -72.346483 -273.30308 -109.37285 165.63647 -2228.8886 0 879300 -2228.8898 -2228.8898 -40.962635 -74.521169 -12.228538 -36.138198 -2228.8898 0 879400 -2228.8899 -2228.8899 0.17554903 1.5243739 -0.93246944 -0.065257434 -2228.8899 0 879500 -2228.8899 -2228.8899 3.3360434 3.1189859 3.7734958 3.1156486 -2228.8899 0 879600 -2228.8899 -2228.8899 0.021697087 0.049570244 0.013184607 0.0023364086 -2228.8899 0 879700 -2228.8899 -2228.8899 0.10435267 0.0041467603 0.116455 0.19245624 -2228.8899 0 879800 -2228.8899 -2228.8899 0.072333308 0.013020849 0.19424509 0.0097339881 -2228.8899 0 879900 -2228.8899 -2228.8899 0.038245072 0.034562935 0.036320492 0.043851788 -2228.8899 0 880000 -2228.8899 -2228.8899 0.0072820808 0.017322426 0.0039281171 0.00059569908 -2228.8899 0 880100 -2228.8899 -2228.8899 -0.0091936684 0.024082519 -0.028937796 -0.022725729 -2228.8899 0 880200 -2228.8899 -2228.8899 -0.0035207987 -0.0019673838 -0.015275808 0.0066807958 -2228.8899 0 880300 -2228.8899 -2228.8899 -0.0065820656 -0.0047969124 -0.0024786991 -0.012470585 -2228.8899 0 880400 -2228.8899 -2228.8899 -1.21481e-05 -5.3931651e-06 -6.6009793e-06 -2.4450155e-05 -2228.8899 0 880426 -2228.8899 -2228.8899 5.9261008e-08 -1.696178e-06 1.2762495e-06 5.9771155e-07 -2228.8899 0 Loop time of 2.19476 on 1 procs for 1250 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 = -2228.87933394 -2228.88989034 -2228.88989034 Force two-norm initial, final = 5.97952 7.93493e-09 Force max component initial, final = 5.42089 5.59282e-09 Final line search alpha, max atom move = 1 5.59282e-09 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6324 | 1.6324 | 1.6324 | 0.0 | 74.38 Neigh | 0.2683 | 0.2683 | 0.2683 | 0.0 | 12.22 Comm | 0.093401 | 0.093401 | 0.093401 | 0.0 | 4.26 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.02 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.06 Other | | 0.1989 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 280 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880426 -2229.449 -2229.449 -876.46391 552.37319 -790.82322 -2390.9417 -2229.449 0 880500 -2229.4702 -2229.4702 -13.64143 -14.161858 18.804316 -45.566747 -2229.4702 0 880600 -2229.4708 -2229.4708 1.0763123 -9.0463025 28.789129 -16.51389 -2229.4708 0 880700 -2229.4708 -2229.4708 6.819424 2.3967101 7.8692309 10.192331 -2229.4708 0 880800 -2229.4708 -2229.4708 -6.5753748 -7.9785147 -9.8700549 -1.8775548 -2229.4708 0 880900 -2229.4708 -2229.4708 -0.23849257 -0.53635509 -0.2930238 0.11390118 -2229.4708 0 881000 -2229.4708 -2229.4708 0.25109692 0.54423586 0.069725485 0.13932942 -2229.4708 0 881100 -2229.4708 -2229.4708 -0.14248504 -0.14315572 -0.053931305 -0.23036809 -2229.4708 0 881132 -2229.4708 -2229.4708 0.092249662 -0.087356792 0.038473785 0.32563199 -2229.4708 0 Loop time of 1.36284 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 = energy tolerance Energy initial, next-to-last, final = -2229.44904358 -2229.47082826 -2229.47082826 Force two-norm initial, final = 8.65367 0.00115013 Force max component initial, final = 7.88401 0.00107378 Final line search alpha, max atom move = 1 0.00107378 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.827 | 0.827 | 0.827 | 0.0 | 60.68 Neigh | 0.36771 | 0.36771 | 0.36771 | 0.0 | 26.98 Comm | 0.059973 | 0.059973 | 0.059973 | 0.0 | 4.40 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.06 Other | | 0.1071 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 348 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881132 -2230.1652 -2230.1652 -1068.2715 755.92926 -1030.9043 -2929.8394 -2230.1652 0 881200 -2230.1973 -2230.1973 167.8353 534.98741 -111.18808 79.706572 -2230.1973 0 881300 -2230.1987 -2230.1987 -4.8395387 -9.1102568 -21.056583 15.648224 -2230.1987 0 881400 -2230.1988 -2230.1988 3.2040468 -17.790397 16.794958 10.607579 -2230.1988 0 881500 -2230.1988 -2230.1988 -2.4687912 -1.7459346 -3.700168 -1.9602711 -2230.1988 0 881600 -2230.1988 -2230.1988 0.17087484 0.14240823 0.18812638 0.18208991 -2230.1988 0 881700 -2230.1988 -2230.1988 -0.002471082 -0.029585753 -0.0044933472 0.026665854 -2230.1988 0 881800 -2230.1988 -2230.1988 0.0033613704 0.00051170055 0.0038245791 0.0057478314 -2230.1988 0 881900 -2230.1988 -2230.1988 9.7031421e-07 6.8650799e-06 7.7678206e-06 -1.1721958e-05 -2230.1988 0 881963 -2230.1988 -2230.1988 -1.1240134e-07 9.9209232e-09 -6.5907567e-08 -2.8121739e-07 -2230.1988 0 Loop time of 1.59175 on 1 procs for 831 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 = -2230.16515369 -2230.19878929 -2230.19878929 Force two-norm initial, final = 10.7271 1.36195e-09 Force max component initial, final = 9.65919 9.27163e-10 Final line search alpha, max atom move = 1 9.27163e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0195 | 1.0195 | 1.0195 | 0.0 | 64.05 Neigh | 0.33772 | 0.33772 | 0.33772 | 0.0 | 21.22 Comm | 0.076488 | 0.076488 | 0.076488 | 0.0 | 4.81 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.06 Other | | 0.1568 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 320 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881963 -2230.9755 -2230.9755 -1213.1836 933.09505 -1267.0558 -3305.59 -2230.9755 0 882000 -2231.0149 -2231.0149 -105.76514 -321.57071 -9.348029 13.623328 -2231.0149 0 882100 -2231.0179 -2231.0179 -53.7412 -107.73908 -33.264358 -20.220166 -2231.0179 0 882200 -2231.0181 -2231.0181 -0.8981527 0.28388377 -1.5971676 -1.3811742 -2231.0181 0 882300 -2231.0181 -2231.0181 -0.81056822 2.4221026 -4.6256005 -0.22820672 -2231.0181 0 882400 -2231.0181 -2231.0181 -0.15499199 -0.076737214 -0.34991631 -0.038322446 -2231.0181 0 882500 -2231.0182 -2231.0182 0.30192247 1.2276706 0.18131808 -0.50322133 -2231.0182 0 882600 -2231.0182 -2231.0182 -0.2288269 -0.16716969 0.16069464 -0.68000564 -2231.0182 0 882700 -2231.0182 -2231.0182 0.0031194391 0.00045489582 0.0017961246 0.0071072969 -2231.0182 0 882800 -2231.0182 -2231.0182 -5.2939202e-05 -2.3086824e-05 3.6323734e-05 -0.00017205452 -2231.0182 0 882900 -2231.0182 -2231.0182 5.5834944e-09 -3.0065104e-08 2.7506931e-08 1.9308656e-08 -2231.0182 0 882980 -2231.0182 -2231.0182 -8.3457277e-08 -2.8171797e-07 -1.3885893e-08 4.5232032e-08 -2231.0182 0 Loop time of 1.96198 on 1 procs for 1017 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 = -2230.97547523 -2231.01815155 -2231.01815155 Force two-norm initial, final = 12.2732 9.46669e-10 Force max component initial, final = 10.8955 9.2821e-10 Final line search alpha, max atom move = 1 9.2821e-10 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2515 | 1.2515 | 1.2515 | 0.0 | 63.79 Neigh | 0.47484 | 0.47484 | 0.47484 | 0.0 | 24.20 Comm | 0.081782 | 0.081782 | 0.081782 | 0.0 | 4.17 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.07 Other | | 0.1523 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 433 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882980 -2231.7918 -2231.7918 -1190.6504 1159.2673 -1469.4931 -3261.7254 -2231.7918 0 883000 -2231.8278 -2231.8278 323.56271 -392.50074 -298.39318 1661.5821 -2231.8278 0 883100 -2231.8337 -2231.8337 -9.3101047 6.7453839 6.5096137 -41.185312 -2231.8337 0 883200 -2231.8342 -2231.8342 -3.6578535 -2.7583436 -5.4946929 -2.720524 -2231.8342 0 883300 -2231.8342 -2231.8342 -4.7154308 -8.7037265 -2.6046392 -2.8379268 -2231.8342 0 883400 -2231.8342 -2231.8342 -0.33482357 -0.78593945 0.73413744 -0.95266869 -2231.8342 0 883500 -2231.8342 -2231.8342 1.7525268 0.84430272 2.540845 1.8724327 -2231.8342 0 883600 -2231.8342 -2231.8342 -0.19864032 -0.18112357 -0.28152109 -0.1332763 -2231.8342 0 883700 -2231.8342 -2231.8342 -0.11749028 -0.096569766 -0.11682224 -0.13907882 -2231.8342 0 883800 -2231.8342 -2231.8342 -0.00094188602 0.0074142871 -0.0034476623 -0.0067922828 -2231.8342 0 Loop time of 1.5228 on 1 procs for 820 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 = -2231.79183746 -2231.8341822 -2231.8341822 Force two-norm initial, final = 12.5906 4.29593e-05 Force max component initial, final = 10.7482 2.44216e-05 Final line search alpha, max atom move = 1 2.44216e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98865 | 0.98865 | 0.98865 | 0.0 | 64.92 Neigh | 0.34625 | 0.34625 | 0.34625 | 0.0 | 22.74 Comm | 0.064097 | 0.064097 | 0.064097 | 0.0 | 4.21 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.06 Other | | 0.1227 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 354 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883800 -2232.4686 -2232.4686 -952.30246 1374.759 -1615.937 -2615.7294 -2232.4686 0 883900 -2232.4962 -2232.4962 -30.660293 83.915553 -88.646259 -87.250172 -2232.4962 0 884000 -2232.4971 -2232.4971 19.583359 26.838031 22.777626 9.134419 -2232.4971 0 884100 -2232.4971 -2232.4971 0.45897555 0.689163 0.16119483 0.52656883 -2232.4971 0 884200 -2232.4971 -2232.4971 2.5072622 3.9172198 -1.0507386 4.6553054 -2232.4971 0 884300 -2232.4971 -2232.4971 0.0072556241 0.031423241 -0.011659649 0.0020032811 -2232.4971 0 884400 -2232.4971 -2232.4971 -0.0025103034 0.022887404 -0.0097724227 -0.020645891 -2232.4971 0 884500 -2232.4971 -2232.4971 -0.0013800425 -0.00100261 0.00011012662 -0.003247644 -2232.4971 0 884552 -2232.4971 -2232.4971 -5.3073158e-07 -1.0133416e-05 9.060675e-06 -5.1945396e-07 -2232.4971 0 Loop time of 1.42025 on 1 procs for 752 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 = -2232.46855619 -2232.49711036 -2232.49711036 Force two-norm initial, final = 11.245 7.908e-08 Force max component initial, final = 8.61742 3.33701e-08 Final line search alpha, max atom move = 1 3.33701e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88406 | 0.88406 | 0.88406 | 0.0 | 62.25 Neigh | 0.35622 | 0.35622 | 0.35622 | 0.0 | 25.08 Comm | 0.059211 | 0.059211 | 0.059211 | 0.0 | 4.17 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.05 Other | | 0.1198 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 358 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884552 -2232.8056 -2232.8056 -451.35067 1581.8595 -1655.2884 -1280.6231 -2232.8056 0 884600 -2232.8132 -2232.8132 -13.653264 -15.23779 -14.921826 -10.800176 -2232.8132 0 884700 -2232.8134 -2232.8134 -3.8215857 -5.163494 -7.3044074 1.0031443 -2232.8134 0 884800 -2232.8134 -2232.8134 5.7202402 1.0263255 9.3827013 6.7516937 -2232.8134 0 884900 -2232.8134 -2232.8134 -0.6298097 0.025147668 -1.2010478 -0.713529 -2232.8134 0 885000 -2232.8134 -2232.8134 0.11573886 0.21089241 0.073532982 0.062791201 -2232.8134 0 885100 -2232.8134 -2232.8134 0.20441697 0.23103221 0.29296362 0.089255068 -2232.8134 0 885169 -2232.8134 -2232.8134 0.00082058429 0.060294204 0.0055900705 -0.063422522 -2232.8134 0 Loop time of 1.09795 on 1 procs for 617 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 = -2232.80562168 -2232.81343107 -2232.81343107 Force two-norm initial, final = 8.68786 0.000353197 Force max component initial, final = 5.45225 0.000208911 Final line search alpha, max atom move = 1 0.000208911 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71085 | 0.71085 | 0.71085 | 0.0 | 64.74 Neigh | 0.23377 | 0.23377 | 0.23377 | 0.0 | 21.29 Comm | 0.046132 | 0.046132 | 0.046132 | 0.0 | 4.20 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.06 Other | | 0.1064 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48562 ave 48562 max 48562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48562 Ave neighs/atom = 418.638 Neighbor list builds = 246 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885169 -2232.5959 -2232.5959 338.15287 1711.3945 -1549.6374 852.70153 -2232.5959 0 885200 -2232.5996 -2232.5996 3.4155908 4.2571141 5.6543389 0.33531938 -2232.5996 0 885300 -2232.5999 -2232.5999 -1.50349 -1.6271173 -1.2433133 -1.6400393 -2232.5999 0 885400 -2232.5999 -2232.5999 5.0097485 8.4011805 1.5293336 5.0987312 -2232.5999 0 885500 -2232.5999 -2232.5999 -0.15569874 0.30349381 0.26817213 -1.0387622 -2232.5999 0 885600 -2232.5999 -2232.5999 -0.60815029 -1.2127071 -1.6147392 1.0029955 -2232.5999 0 885614 -2232.5999 -2232.5999 -0.0072549198 -0.24344694 0.47789286 -0.25621067 -2232.5999 0 Loop time of 0.908222 on 1 procs for 445 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 = -2232.59593705 -2232.59987492 -2232.59987492 Force two-norm initial, final = 8.12818 0.00196657 Force max component initial, final = 5.63657 0.00157443 Final line search alpha, max atom move = 1 0.00157443 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58768 | 0.58768 | 0.58768 | 0.0 | 64.71 Neigh | 0.21701 | 0.21701 | 0.21701 | 0.0 | 23.89 Comm | 0.037305 | 0.037305 | 0.037305 | 0.0 | 4.11 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.06 Other | | 0.06551 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 220 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885614 -2231.7311 -2231.7311 1295.6443 1671.1164 -1307.0491 3522.8655 -2231.7311 0 885700 -2231.7761 -2231.7761 -3.2027584 8.1690698 4.0340263 -21.811371 -2231.7761 0 885800 -2231.7769 -2231.7769 -24.279242 -41.710995 -17.722235 -13.404497 -2231.7769 0 885900 -2231.7769 -2231.7769 2.9318053 1.7873944 3.025647 3.9823744 -2231.7769 0 886000 -2231.7769 -2231.7769 -5.3436117 -3.6654166 1.0555435 -13.420962 -2231.7769 0 886100 -2231.7769 -2231.7769 0.2596126 0.056100777 0.55819542 0.16454159 -2231.7769 0 886200 -2231.7769 -2231.7769 0.072028969 0.33976951 -0.047742653 -0.075939951 -2231.7769 0 886300 -2231.7769 -2231.7769 0.1505147 0.033919368 0.38052447 0.03710025 -2231.7769 0 886400 -2231.7769 -2231.7769 0.0032447537 -0.0031392243 -0.0029717286 0.015845214 -2231.7769 0 886500 -2231.7769 -2231.7769 -0.034955074 0.083421945 -0.1209326 -0.067354566 -2231.7769 0 886600 -2231.7769 -2231.7769 0.011850548 0.0200287 -0.00061955418 0.016142498 -2231.7769 0 886700 -2231.7769 -2231.7769 -0.0060423476 -0.0054330139 -0.0023677424 -0.010326287 -2231.7769 0 886800 -2231.7769 -2231.7769 0.0016886899 0.0011678878 0.0017564371 0.0021417448 -2231.7769 0 886900 -2231.7769 -2231.7769 5.1929981e-07 1.0931451e-06 6.4705878e-06 -6.0058335e-06 -2231.7769 0 886983 -2231.7769 -2231.7769 -4.0254643e-08 8.6244318e-08 -2.082598e-08 -1.8618227e-07 -2231.7769 0 Loop time of 2.61148 on 1 procs for 1369 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.73109961 -2231.77688247 -2231.77688247 Force two-norm initial, final = 13.7699 1.24377e-09 Force max component initial, final = 11.6035 6.13196e-10 Final line search alpha, max atom move = 1 6.13196e-10 Iterations, force evaluations = 1369 2738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7918 | 1.7918 | 1.7918 | 0.0 | 68.61 Neigh | 0.46459 | 0.46459 | 0.46459 | 0.0 | 17.79 Comm | 0.10757 | 0.10757 | 0.10757 | 0.0 | 4.12 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Modify | 0.0015409 | 0.0015409 | 0.0015409 | 0.0 | 0.06 Other | | 0.2456 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 319 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886983 -2230.2983 -2230.2983 2207.358 1461.8839 -966.87126 6127.0613 -2230.2983 0 887000 -2230.4044 -2230.4044 1559.6663 668.41126 2657.6626 1352.9249 -2230.4044 0 887100 -2230.4256 -2230.4256 -58.171337 -135.08804 -271.47877 232.0528 -2230.4256 0 887200 -2230.4264 -2230.4264 16.922628 30.920594 5.8563607 13.990929 -2230.4264 0 887300 -2230.4264 -2230.4264 0.54017042 4.51233 2.1781273 -5.069946 -2230.4264 0 887400 -2230.4264 -2230.4264 0.15363268 0.13000262 0.23094474 0.099950667 -2230.4264 0 887500 -2230.4264 -2230.4264 -0.0010549148 -0.001342075 -0.0005436131 -0.0012790563 -2230.4264 0 887600 -2230.4264 -2230.4264 7.7049411e-05 0.00028874204 0.0014655337 -0.0015231275 -2230.4264 0 887700 -2230.4264 -2230.4264 1.6887538e-06 3.1241499e-06 1.832704e-06 1.0940739e-07 -2230.4264 0 887800 -2230.4264 -2230.4264 5.4281126e-08 4.9640499e-08 4.7704912e-08 6.5497967e-08 -2230.4264 0 887823 -2230.4264 -2230.4264 6.0327274e-09 5.449434e-09 -1.6586945e-09 1.4307443e-08 -2230.4264 0 Loop time of 1.509 on 1 procs for 840 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 = -2230.29828026 -2230.42637362 -2230.42637362 Force two-norm initial, final = 21.427 1.58162e-10 Force max component initial, final = 20.1858 4.71314e-11 Final line search alpha, max atom move = 1 4.71314e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0125 | 1.0125 | 1.0125 | 0.0 | 67.10 Neigh | 0.3036 | 0.3036 | 0.3036 | 0.0 | 20.12 Comm | 0.062062 | 0.062062 | 0.062062 | 0.0 | 4.11 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.07 Other | | 0.1296 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 294 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887823 -2228.5343 -2228.5343 2841.7878 1085.9289 -636.34955 8075.784 -2228.5343 0 887900 -2228.7364 -2228.7364 69.385176 -451.88249 388.77326 271.26476 -2228.7364 0 888000 -2228.7427 -2228.7427 -0.62263119 4.0503143 -1.2123386 -4.7058692 -2228.7427 0 888100 -2228.7428 -2228.7428 -16.268631 -6.9076571 -28.413362 -13.484874 -2228.7428 0 888200 -2228.7428 -2228.7428 -9.6431398 19.877741 -34.712912 -14.094248 -2228.7428 0 888300 -2228.7428 -2228.7428 -0.22629465 -0.62803119 -0.41818603 0.36733327 -2228.7428 0 888400 -2228.7428 -2228.7428 -0.013988014 0.37040392 0.18681629 -0.59918425 -2228.7428 0 888500 -2228.7428 -2228.7428 0.29741083 0.0043306949 0.27820521 0.60969659 -2228.7428 0 888600 -2228.7428 -2228.7428 0.026109728 0.11708239 0.035473211 -0.074226418 -2228.7428 0 888661 -2228.7428 -2228.7428 0.00050270849 -0.076618441 0.0077507619 0.070375805 -2228.7428 0 Loop time of 1.91638 on 1 procs for 838 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 = -2228.5343041 -2228.74277917 -2228.74277917 Force two-norm initial, final = 27.5039 0.000360402 Force max component initial, final = 26.6167 0.000252675 Final line search alpha, max atom move = 1 0.000252675 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2138 | 1.2138 | 1.2138 | 0.0 | 63.34 Neigh | 0.45525 | 0.45525 | 0.45525 | 0.0 | 23.76 Comm | 0.070776 | 0.070776 | 0.070776 | 0.0 | 3.69 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.05 Other | | 0.1753 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 360 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888661 -2226.6846 -2226.6846 3107.4691 665.85437 -372.44111 9028.9939 -2226.6846 0 888700 -2226.9217 -2226.9217 -18.993066 303.86474 35.256892 -396.10083 -2226.9217 0 888800 -2226.9336 -2226.9336 -68.925506 -26.53047 -87.674581 -92.571466 -2226.9336 0 888900 -2226.9348 -2226.9348 -98.815428 -67.936979 -151.99648 -76.512822 -2226.9348 0 889000 -2226.9349 -2226.9349 -2.2354404 -4.3398918 -0.92547864 -1.4409506 -2226.9349 0 889100 -2226.9349 -2226.9349 -2.1535566 6.7821595 -11.046172 -2.1966576 -2226.9349 0 889200 -2226.9349 -2226.9349 -0.70950798 -0.54765084 -0.75272327 -0.82814984 -2226.9349 0 889300 -2226.9349 -2226.9349 -0.18866012 -0.10272325 -0.21001413 -0.25324297 -2226.9349 0 889400 -2226.9349 -2226.9349 0.0048591175 0.012180558 -0.00070881695 0.0031056118 -2226.9349 0 889500 -2226.9349 -2226.9349 0.001147321 -0.0008087235 0.00032221931 0.0039284673 -2226.9349 0 889600 -2226.9349 -2226.9349 5.2690204e-06 5.812234e-06 7.6257183e-06 2.3691088e-06 -2226.9349 0 889691 -2226.9349 -2226.9349 -1.7417258e-07 1.1895549e-06 -2.1006033e-06 3.8853068e-07 -2226.9349 0 Loop time of 2.32134 on 1 procs for 1030 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 = -2226.68456978 -2226.93492353 -2226.93492353 Force two-norm initial, final = 30.5025 8.44677e-09 Force max component initial, final = 29.774 6.9309e-09 Final line search alpha, max atom move = 1 6.9309e-09 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.437 | 1.437 | 1.437 | 0.0 | 61.90 Neigh | 0.53891 | 0.53891 | 0.53891 | 0.0 | 23.22 Comm | 0.12042 | 0.12042 | 0.12042 | 0.0 | 5.19 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 0.06 Other | | 0.2233 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48474 ave 48474 max 48474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48474 Ave neighs/atom = 417.879 Neighbor list builds = 442 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889691 -2224.9081 -2224.9081 3084.6476 264.77134 -186.21937 9175.3907 -2224.9081 0 889700 -2225.0824 -2225.0824 630.03803 1235.5036 1418.6133 -764.00286 -2225.0824 0 889800 -2225.1585 -2225.1585 132.68932 865.45004 -471.61236 4.2302647 -2225.1585 0 889900 -2225.1599 -2225.1599 -1.6314034 -7.5142389 24.385917 -21.765888 -2225.1599 0 890000 -2225.16 -2225.16 4.3792713 1.4560943 4.102486 7.5792336 -2225.16 0 890100 -2225.1601 -2225.1601 1.9039355 1.1633815 4.9480245 -0.39959958 -2225.1601 0 890200 -2225.1601 -2225.1601 0.80592752 1.516646 1.6147154 -0.7135788 -2225.1601 0 890300 -2225.1601 -2225.1601 0.39245733 0.61776291 0.17389098 0.3857181 -2225.1601 0 890363 -2225.1601 -2225.1601 0.064588673 0.015202249 0.081174109 0.09738966 -2225.1601 0 Loop time of 1.46845 on 1 procs for 672 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 = -2224.90813458 -2225.16007597 -2225.16007597 Force two-norm initial, final = 30.9074 0.000429019 Force max component initial, final = 30.2746 0.000321319 Final line search alpha, max atom move = 1 0.000321319 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85273 | 0.85273 | 0.85273 | 0.0 | 58.07 Neigh | 0.43349 | 0.43349 | 0.43349 | 0.0 | 29.52 Comm | 0.063548 | 0.063548 | 0.063548 | 0.0 | 4.33 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.06 Other | | 0.1176 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 Neighbor list builds = 415 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890363 -2223.29 -2223.29 2889.121 2.6263805 -69.619179 8734.3558 -2223.29 0 890400 -2223.4968 -2223.4968 -541.25146 -905.31273 -114.33421 -604.10744 -2223.4968 0 890500 -2223.5142 -2223.5142 -134.97536 -5.5099096 -209.72012 -189.69606 -2223.5142 0 890600 -2223.5152 -2223.5152 -13.748432 -38.61165 9.5124281 -12.146074 -2223.5152 0 890700 -2223.5152 -2223.5152 -0.59452829 -4.0781851 5.4519034 -3.1573031 -2223.5152 0 890800 -2223.5153 -2223.5153 -1.9741884 -1.2476179 0.0046495148 -4.6795968 -2223.5153 0 890900 -2223.5153 -2223.5153 0.31292215 0.37016499 0.48117698 0.087424489 -2223.5153 0 891000 -2223.5153 -2223.5153 0.22130499 0.41009665 -0.036811328 0.29062963 -2223.5153 0 891100 -2223.5153 -2223.5153 -0.057178613 -0.072972134 -0.023254231 -0.075309474 -2223.5153 0 891132 -2223.5153 -2223.5153 -0.014966636 -0.023168746 -0.013721545 -0.008009618 -2223.5153 0 Loop time of 2.15248 on 1 procs for 769 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 = -2223.29004247 -2223.51525474 -2223.51525474 Force two-norm initial, final = 29.405 9.29506e-05 Force max component initial, final = 28.8372 7.65475e-05 Final line search alpha, max atom move = 1 7.65475e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.288 | 1.288 | 1.288 | 0.0 | 59.84 Neigh | 0.60571 | 0.60571 | 0.60571 | 0.0 | 28.14 Comm | 0.095594 | 0.095594 | 0.095594 | 0.0 | 4.44 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.05 Other | | 0.1618 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 448 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891132 -2221.8591 -2221.8591 2597.812 -181.1405 -10.708403 7985.285 -2221.8591 0 891200 -2222.0373 -2222.0373 -115.31655 -289.49153 -244.90695 188.44881 -2222.0373 0 891300 -2222.045 -2222.045 137.96686 82.55376 121.1574 210.18941 -2222.045 0 891400 -2222.0461 -2222.0461 5.7228001 -21.238246 4.1937425 34.212904 -2222.0461 0 891500 -2222.0461 -2222.0461 1.3815194 -3.1002515 11.75858 -4.5137707 -2222.0461 0 891600 -2222.0461 -2222.0461 3.8823151 1.6756051 13.978606 -4.0072662 -2222.0461 0 891700 -2222.0461 -2222.0461 -0.154774 -0.15650015 0.18772218 -0.49554404 -2222.0461 0 891800 -2222.0461 -2222.0461 -0.027399529 0.023862752 -0.0119355 -0.09412584 -2222.0461 0 891900 -2222.0461 -2222.0461 -0.037454082 -0.017821643 0.067236662 -0.16177726 -2222.0461 0 891947 -2222.0461 -2222.0461 0.026247372 0.01296292 -0.0048741564 0.070653352 -2222.0461 0 Loop time of 2.10036 on 1 procs for 815 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 = -2221.85912432 -2222.04612954 -2222.04612954 Force two-norm initial, final = 26.887 0.000241663 Force max component initial, final = 26.3799 0.000233402 Final line search alpha, max atom move = 1 0.000233402 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2118 | 1.2118 | 1.2118 | 0.0 | 57.69 Neigh | 0.61969 | 0.61969 | 0.61969 | 0.0 | 29.50 Comm | 0.090264 | 0.090264 | 0.090264 | 0.0 | 4.30 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.06 Other | | 0.1771 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 510 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891947 -2221.8771 -2221.8771 280.14935 84.664469 -93.043523 848.82712 -2221.8771 0 892000 -2221.8794 -2221.8794 -45.922322 -124.02703 14.431545 -28.171486 -2221.8794 0 892100 -2221.8794 -2221.8794 -2.0645403 -1.8990358 -1.6166409 -2.6779443 -2221.8794 0 892200 -2221.8794 -2221.8794 -2.0966982 -2.6220679 -2.4911586 -1.1768682 -2221.8794 0 892300 -2221.8794 -2221.8794 1.0159806 -1.2949863 4.5898626 -0.24693469 -2221.8794 0 892400 -2221.8794 -2221.8794 -0.058197857 -0.052540144 -0.043609884 -0.078443543 -2221.8794 0 892500 -2221.8794 -2221.8794 -0.11844616 -0.18133432 -0.17578754 0.0017833879 -2221.8794 0 892600 -2221.8794 -2221.8794 -0.088453729 -0.16914536 -0.067276343 -0.028939481 -2221.8794 0 892694 -2221.8794 -2221.8794 0.016303842 0.05590942 0.058747154 -0.065745048 -2221.8794 0 Loop time of 1.50822 on 1 procs for 747 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 = -2221.8770838 -2221.87944899 -2221.87944899 Force two-norm initial, final = 2.88703 0.000362349 Force max component initial, final = 2.80574 0.000217316 Final line search alpha, max atom move = 1 0.000217316 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0661 | 1.0661 | 1.0661 | 0.0 | 70.68 Neigh | 0.23023 | 0.23023 | 0.23023 | 0.0 | 15.27 Comm | 0.057427 | 0.057427 | 0.057427 | 0.0 | 3.81 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.07 Other | | 0.1532 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 174 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892694 -2220.4606 -2220.4606 2277.6376 -256.55481 4.2248352 7085.2427 -2220.4606 0 892700 -2220.5588 -2220.5588 -1285.1126 -2060.4846 -2117.0443 322.19105 -2220.5588 0 892800 -2220.6047 -2220.6047 -3.3493322 23.982396 -17.887955 -16.142438 -2220.6047 0 892900 -2220.6071 -2220.6071 29.99418 26.835969 30.789449 32.357121 -2220.6071 0 893000 -2220.6072 -2220.6072 5.8450875 0.61903096 14.240673 2.6755591 -2220.6072 0 893100 -2220.6072 -2220.6072 -1.1633176 -3.2532434 1.765798 -2.0025073 -2220.6072 0 893200 -2220.6072 -2220.6072 -0.25248612 -0.76398935 0.082123282 -0.075592285 -2220.6072 0 893266 -2220.6072 -2220.6072 -0.017744929 0.10054879 -0.078823344 -0.074960238 -2220.6072 0 Loop time of 1.38967 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.46061839 -2220.60718238 -2220.60718238 Force two-norm initial, final = 23.8643 0.000586421 Force max component initial, final = 23.4214 0.000332573 Final line search alpha, max atom move = 1 0.000332573 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77886 | 0.77886 | 0.77886 | 0.0 | 56.05 Neigh | 0.43378 | 0.43378 | 0.43378 | 0.0 | 31.21 Comm | 0.063776 | 0.063776 | 0.063776 | 0.0 | 4.59 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.06 Other | | 0.1122 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 380 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893266 -2219.4243 -2219.4243 1904.3944 -334.26775 11.144071 6036.3068 -2219.4243 0 893300 -2219.5242 -2219.5242 -469.68911 -1202.9082 748.89935 -955.05846 -2219.5242 0 893400 -2219.5318 -2219.5318 -1.2980884 1.1222584 3.9584148 -8.9749385 -2219.5318 0 893500 -2219.5319 -2219.5319 2.0798043 0.11729701 2.0828771 4.0392389 -2219.5319 0 893600 -2219.5319 -2219.5319 0.37503039 0.27553487 0.076932876 0.77262343 -2219.5319 0 893700 -2219.5319 -2219.5319 -1.198487 -1.4039959 -1.169469 -1.0219962 -2219.5319 0 893800 -2219.5319 -2219.5319 0.87724687 0.70264382 1.1582227 0.77087415 -2219.5319 0 893900 -2219.5319 -2219.5319 -0.091187235 -0.58914588 -0.14742665 0.46301083 -2219.5319 0 894000 -2219.5319 -2219.5319 -0.00054016217 -0.056384772 0.037946589 0.016817697 -2219.5319 0 894100 -2219.5319 -2219.5319 0.0062376641 0.01687162 0.0064048262 -0.004563454 -2219.5319 0 894200 -2219.5319 -2219.5319 -0.00015214411 0.00050203418 -0.00014753034 -0.00081093617 -2219.5319 0 894300 -2219.5319 -2219.5319 -0.0024598078 -0.0028928217 -0.0017991045 -0.0026874972 -2219.5319 0 894400 -2219.5319 -2219.5319 4.0881121e-08 1.3011039e-07 -2.1823791e-09 -5.2846426e-09 -2219.5319 0 894500 -2219.5319 -2219.5319 -2.9877551e-08 -1.2326249e-07 -1.1471064e-08 4.51009e-08 -2219.5319 0 894593 -2219.5319 -2219.5319 1.7227474e-08 1.6835651e-08 5.5478234e-08 -2.0631463e-08 -2219.5319 0 Loop time of 2.58511 on 1 procs for 1327 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 = -2219.42429104 -2219.53193688 -2219.53193688 Force two-norm initial, final = 20.3519 2.12464e-10 Force max component initial, final = 19.9642 1.8356e-10 Final line search alpha, max atom move = 1 1.8356e-10 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8283 | 1.8283 | 1.8283 | 0.0 | 70.72 Neigh | 0.39065 | 0.39065 | 0.39065 | 0.0 | 15.11 Comm | 0.10744 | 0.10744 | 0.10744 | 0.0 | 4.16 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.01 Modify | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 0.07 Other | | 0.2565 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 336 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894593 -2218.5705 -2218.5705 1559.4519 -354.03936 26.259211 5006.1358 -2218.5705 0 894600 -2218.6207 -2218.6207 109.50485 -98.616411 -106.46892 533.59989 -2218.6207 0 894700 -2218.6441 -2218.6441 -37.772467 -74.822223 -8.550771 -29.944406 -2218.6441 0 894800 -2218.6454 -2218.6454 -7.636294 2.0263652 -0.088235272 -24.847012 -2218.6454 0 894900 -2218.6454 -2218.6454 -5.8226125 -3.3644309 -4.3816629 -9.7217436 -2218.6454 0 895000 -2218.6454 -2218.6454 0.096456128 1.8048448 0.98815703 -2.5036334 -2218.6454 0 895100 -2218.6454 -2218.6454 -0.69892134 -0.032370022 -1.0513631 -1.0130309 -2218.6454 0 895200 -2218.6454 -2218.6454 -0.11105752 -0.13527447 -0.10136635 -0.096531731 -2218.6454 0 895300 -2218.6454 -2218.6454 -0.00016889006 0.15871514 -0.26899794 0.10977613 -2218.6454 0 895400 -2218.6454 -2218.6454 0.0020663398 -0.00063518483 0.00039113052 0.0064430738 -2218.6454 0 895500 -2218.6454 -2218.6454 0.0039836418 0.0032300453 0.0036054332 0.005115447 -2218.6454 0 895600 -2218.6454 -2218.6454 0.00017638054 0.00019180938 0.00033024678 7.0854605e-06 -2218.6454 0 895700 -2218.6454 -2218.6454 0.0015803439 -0.00022394897 0.0040762432 0.00088873756 -2218.6454 0 895731 -2218.6454 -2218.6454 -1.4705962e-06 -2.1192249e-05 -5.5599186e-06 2.2340379e-05 -2218.6454 0 Loop time of 2.51314 on 1 procs for 1138 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 = -2218.57049118 -2218.64540738 -2218.64540738 Force two-norm initial, final = 16.8962 1.48318e-07 Force max component initial, final = 16.5645 7.39209e-08 Final line search alpha, max atom move = 1 7.39209e-08 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6753 | 1.6753 | 1.6753 | 0.0 | 66.66 Neigh | 0.46643 | 0.46643 | 0.46643 | 0.0 | 18.56 Comm | 0.098879 | 0.098879 | 0.098879 | 0.0 | 3.93 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.01 Modify | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 0.06 Other | | 0.2706 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 412 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895731 -2217.8896 -2217.8896 1241.8261 -315.66131 33.80814 4007.3314 -2217.8896 0 895800 -2217.9369 -2217.9369 16.839443 58.367754 8.5798144 -16.429239 -2217.9369 0 895900 -2217.9382 -2217.9382 -3.7409579 -6.7617098 3.6767622 -8.1379262 -2217.9382 0 896000 -2217.9383 -2217.9383 3.9765839 0.78312903 6.9390815 4.2075413 -2217.9383 0 896100 -2217.9383 -2217.9383 0.20608323 -0.069440703 -0.15526518 0.84295559 -2217.9383 0 896200 -2217.9383 -2217.9383 0.078043322 0.11656766 0.46458013 -0.34701782 -2217.9383 0 896300 -2217.9383 -2217.9383 -0.037469849 -2.5055683 4.9891967 -2.5960379 -2217.9383 0 896400 -2217.9383 -2217.9383 -1.2140041 -3.2032698 0.051949523 -0.49069212 -2217.9383 0 896500 -2217.9383 -2217.9383 -0.026358 -0.036028351 -0.031958168 -0.011087482 -2217.9383 0 896600 -2217.9383 -2217.9383 -0.013021354 -0.016885924 0.011465922 -0.03364406 -2217.9383 0 896700 -2217.9383 -2217.9383 -0.0010910444 -0.0013491189 -0.0017648726 -0.00015914159 -2217.9383 0 896800 -2217.9383 -2217.9383 -0.0053868778 -0.0072066266 -0.003471784 -0.0054822229 -2217.9383 0 896900 -2217.9383 -2217.9383 -2.0947379e-07 -2.4303154e-06 -1.808615e-06 3.610509e-06 -2217.9383 0 896992 -2217.9383 -2217.9383 -2.8874985e-07 -2.5516185e-07 -1.9239952e-07 -4.1868819e-07 -2217.9383 0 Loop time of 2.42321 on 1 procs for 1261 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.8896383 -2217.93826664 -2217.93826664 Force two-norm initial, final = 13.5343 1.80431e-09 Force max component initial, final = 13.2647 1.38591e-09 Final line search alpha, max atom move = 1 1.38591e-09 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7088 | 1.7088 | 1.7088 | 0.0 | 70.52 Neigh | 0.37215 | 0.37215 | 0.37215 | 0.0 | 15.36 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 4.16 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.02 Modify | 0.0017765 | 0.0017765 | 0.0017765 | 0.0 | 0.07 Other | | 0.2392 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 326 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896992 -2217.3726 -2217.3726 930.78971 -252.16687 3.5066514 3041.0294 -2217.3726 0 897000 -2217.3915 -2217.3915 -97.415618 -30.834512 -30.923803 -230.48854 -2217.3915 0 897100 -2217.4007 -2217.4007 -12.201394 -14.686162 -6.0369359 -15.881084 -2217.4007 0 897200 -2217.401 -2217.401 34.851202 54.907813 38.089764 11.556031 -2217.401 0 897300 -2217.4011 -2217.4011 3.6238274 3.4764918 1.5978735 5.7971168 -2217.4011 0 897400 -2217.4011 -2217.4011 -1.6432003 0.050939224 -4.635135 -0.34540516 -2217.4011 0 897500 -2217.4011 -2217.4011 0.017570023 -0.26411302 0.75877454 -0.44195145 -2217.4011 0 897600 -2217.4011 -2217.4011 0.25138978 0.12910128 0.6205607 0.0045073637 -2217.4011 0 897605 -2217.4011 -2217.4011 -0.37588249 -0.39393632 -0.32046334 -0.41324782 -2217.4011 0 Loop time of 1.54111 on 1 procs for 613 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 = -2217.37261265 -2217.40107596 -2217.40107596 Force two-norm initial, final = 10.2744 0.00227124 Force max component initial, final = 10.0693 0.00136833 Final line search alpha, max atom move = 1 0.00136833 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88683 | 0.88683 | 0.88683 | 0.0 | 57.55 Neigh | 0.46761 | 0.46761 | 0.46761 | 0.0 | 30.34 Comm | 0.067033 | 0.067033 | 0.067033 | 0.0 | 4.35 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.06 Other | | 0.1186 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 388 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897605 -2217.0121 -2217.0121 629.94421 -208.08013 9.7633547 2088.1494 -2217.0121 0 897700 -2217.0258 -2217.0258 -11.465376 32.88325 94.63502 -161.9144 -2217.0258 0 897800 -2217.026 -2217.026 -1.1863194 -0.91899882 -1.3503323 -1.2896272 -2217.026 0 897900 -2217.026 -2217.026 -0.61121135 -1.0019072 0.042732842 -0.87445972 -2217.026 0 898000 -2217.026 -2217.026 1.8149217 1.5200208 5.1044689 -1.1797247 -2217.026 0 898100 -2217.026 -2217.026 0.012794057 0.036141429 0.12086406 -0.11862331 -2217.026 0 898152 -2217.026 -2217.026 0.026476866 0.019452411 0.025832145 0.034146041 -2217.026 0 Loop time of 1.18714 on 1 procs for 547 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 = -2217.01214821 -2217.02597157 -2217.02597157 Force two-norm initial, final = 7.06847 0.000234511 Force max component initial, final = 6.91582 0.00011309 Final line search alpha, max atom move = 1 0.00011309 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73641 | 0.73641 | 0.73641 | 0.0 | 62.03 Neigh | 0.29235 | 0.29235 | 0.29235 | 0.0 | 24.63 Comm | 0.053229 | 0.053229 | 0.053229 | 0.0 | 4.48 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.07 Other | | 0.1042 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 256 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898152 -2216.8032 -2216.8032 354.40308 -122.12612 -10.140404 1195.4758 -2216.8032 0 898200 -2216.8076 -2216.8076 21.482523 53.348464 -51.662289 62.761392 -2216.8076 0 898300 -2216.8078 -2216.8078 -7.3982844 -9.9651849 -5.8666262 -6.3630422 -2216.8078 0 898400 -2216.8078 -2216.8078 1.6030329 -0.42834663 3.2868987 1.9505465 -2216.8078 0 898500 -2216.8078 -2216.8078 -0.79949588 0.75450613 -0.36799991 -2.7849939 -2216.8078 0 898600 -2216.8078 -2216.8078 -0.47506264 -1.8342454 0.037384635 0.37167283 -2216.8078 0 898700 -2216.8078 -2216.8078 0.021631287 0.01631378 0.073729508 -0.025149427 -2216.8078 0 898800 -2216.8078 -2216.8078 0.013758521 0.0090807652 0.026142352 0.0060524458 -2216.8078 0 898900 -2216.8078 -2216.8078 0.006176949 0.031921467 -0.008735714 -0.0046549059 -2216.8078 0 899000 -2216.8078 -2216.8078 0.00018164701 0.00023671715 0.0001988344 0.00010938949 -2216.8078 0 899100 -2216.8078 -2216.8078 1.2662963e-05 -1.952923e-05 0.00013107317 -7.3555046e-05 -2216.8078 0 899165 -2216.8078 -2216.8078 -2.0287378e-06 1.2992362e-06 2.7048234e-06 -1.0090273e-05 -2216.8078 0 Loop time of 1.91556 on 1 procs for 1013 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.80316965 -2216.80783803 -2216.80783803 Force two-norm initial, final = 4.04922 7.36406e-08 Force max component initial, final = 3.96001 3.3424e-08 Final line search alpha, max atom move = 1 3.3424e-08 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3657 | 1.3657 | 1.3657 | 0.0 | 71.30 Neigh | 0.27748 | 0.27748 | 0.27748 | 0.0 | 14.49 Comm | 0.07987 | 0.07987 | 0.07987 | 0.0 | 4.17 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.02 Modify | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 0.08 Other | | 0.1907 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 242 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899165 -2216.7428 -2216.7428 132.88373 14.68231 4.9575014 379.01138 -2216.7428 0 899200 -2216.7432 -2216.7432 4.8710171 33.18154 -70.103679 51.53519 -2216.7432 0 899300 -2216.7432 -2216.7432 0.64396852 8.646274 2.7630823 -9.4774508 -2216.7432 0 899400 -2216.7432 -2216.7432 -0.66520681 -0.28851131 -0.86492301 -0.8421861 -2216.7432 0 899500 -2216.7432 -2216.7432 -0.48594823 -0.66791985 0.24652446 -1.0364493 -2216.7432 0 899600 -2216.7432 -2216.7432 -0.034545844 -0.067842349 -0.069482012 0.033686831 -2216.7432 0 899700 -2216.7432 -2216.7432 -0.0050932382 -0.00027325005 -0.01593895 0.00093248551 -2216.7432 0 899717 -2216.7432 -2216.7432 -0.00020132517 -0.00036360631 0.00046970636 -0.00071007555 -2216.7432 0 Loop time of 1.15479 on 1 procs for 552 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 = -2216.74275487 -2216.74320127 -2216.74320127 Force two-norm initial, final = 1.27622 1.01002e-05 Force max component initial, final = 1.25559 2.35236e-06 Final line search alpha, max atom move = 1 2.35236e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77928 | 0.77928 | 0.77928 | 0.0 | 67.48 Neigh | 0.22326 | 0.22326 | 0.22326 | 0.0 | 19.33 Comm | 0.046091 | 0.046091 | 0.046091 | 0.0 | 3.99 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.06 Other | | 0.1052 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 158 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899717 -2216.8288 -2216.8288 -139.80785 46.226028 -0.085752437 -465.56381 -2216.8288 0 899800 -2216.8295 -2216.8295 11.641536 9.9659296 26.157849 -1.1991707 -2216.8295 0 899900 -2216.8295 -2216.8295 -5.1600299 3.8487833 -15.84173 -3.4871426 -2216.8295 0 900000 -2216.8295 -2216.8295 -0.12356766 0.70809622 -0.78176635 -0.29703284 -2216.8295 0 900100 -2216.8295 -2216.8295 -0.10210639 -0.17167792 0.02327786 -0.1579191 -2216.8295 0 900200 -2216.8295 -2216.8295 0.0379811 -0.083569629 0.14734019 0.050172734 -2216.8295 0 900300 -2216.8295 -2216.8295 0.18665248 0.43533112 -0.048909728 0.17353604 -2216.8295 0 900400 -2216.8295 -2216.8295 -0.0025386077 -0.033036203 0.0036174342 0.021802946 -2216.8295 0 900500 -2216.8295 -2216.8295 -0.046001227 -0.05749505 -0.075899206 -0.0046094261 -2216.8295 0 900600 -2216.8295 -2216.8295 1.5523694e-05 -1.4757058e-05 2.8895753e-05 3.2432386e-05 -2216.8295 0 900700 -2216.8295 -2216.8295 3.7180243e-07 1.3024058e-06 4.8601132e-06 -5.0471117e-06 -2216.8295 0 900743 -2216.8295 -2216.8295 -1.0058688e-06 -2.9867133e-07 -6.9048632e-07 -2.0284487e-06 -2216.8295 0 Loop time of 1.9938 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.82875961 -2216.82949418 -2216.82949418 Force two-norm initial, final = 1.57622 7.18656e-09 Force max component initial, final = 1.54238 6.7201e-09 Final line search alpha, max atom move = 1 6.7201e-09 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4032 | 1.4032 | 1.4032 | 0.0 | 70.38 Neigh | 0.30819 | 0.30819 | 0.30819 | 0.0 | 15.46 Comm | 0.083567 | 0.083567 | 0.083567 | 0.0 | 4.19 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.02 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.07 Other | | 0.1971 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 266 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900743 -2217.0631 -2217.0631 -380.34747 124.47445 1.3739079 -1266.8908 -2217.0631 0 900800 -2217.0683 -2217.0683 9.0144834 19.533565 26.252392 -18.742507 -2217.0683 0 900900 -2217.0685 -2217.0685 10.365644 17.173664 6.1366844 7.7865839 -2217.0685 0 901000 -2217.0685 -2217.0685 0.44758665 0.3777316 0.7689862 0.19604215 -2217.0685 0 901100 -2217.0685 -2217.0685 -4.6851704 -1.6714953 -5.4456723 -6.9383435 -2217.0685 0 901183 -2217.0685 -2217.0685 -0.029107849 -0.04480152 -0.044296777 0.0017747488 -2217.0685 0 Loop time of 0.997859 on 1 procs for 440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.0630535 -2217.06854916 -2217.06854916 Force two-norm initial, final = 4.28865 0.000473778 Force max component initial, final = 4.19695 0.000148401 Final line search alpha, max atom move = 1 0.000148401 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60717 | 0.60717 | 0.60717 | 0.0 | 60.85 Neigh | 0.25892 | 0.25892 | 0.25892 | 0.0 | 25.95 Comm | 0.044727 | 0.044727 | 0.044727 | 0.0 | 4.48 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.06 Other | | 0.08629 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 224 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901183 -2217.4498 -2217.4498 -662.14379 149.77293 -41.094293 -2095.11 -2217.4498 0 901200 -2217.4623 -2217.4623 89.592411 599.12165 -240.40209 -89.942335 -2217.4623 0 901300 -2217.4646 -2217.4646 4.3375298 109.09019 -60.484337 -35.593265 -2217.4646 0 901400 -2217.4649 -2217.4649 -4.1482248 -0.83847503 -10.135076 -1.4711239 -2217.4649 0 901500 -2217.4649 -2217.4649 -1.67889 -5.5976538 2.6725239 -2.1115401 -2217.4649 0 901600 -2217.4649 -2217.4649 -0.22296069 -1.4930684 -0.44287224 1.2670585 -2217.4649 0 901700 -2217.4649 -2217.4649 -0.43060786 -0.71013012 -0.30573109 -0.27596236 -2217.4649 0 901800 -2217.4649 -2217.4649 0.0013406246 0.02763993 -0.027252987 0.0036349308 -2217.4649 0 901900 -2217.4649 -2217.4649 -0.027435312 -0.0017034597 -0.042623622 -0.037978854 -2217.4649 0 902000 -2217.4649 -2217.4649 -1.6163037e-05 6.7192746e-05 7.1579678e-05 -0.00018726153 -2217.4649 0 902005 -2217.4649 -2217.4649 0.0013712704 0.002345825 0.0048155625 -0.0030475762 -2217.4649 0 Loop time of 1.69566 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.44983565 -2217.46485796 -2217.46485796 Force two-norm initial, final = 7.07441 2.05059e-05 Force max component initial, final = 6.93992 1.59486e-05 Final line search alpha, max atom move = 1 1.59486e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1162 | 1.1162 | 1.1162 | 0.0 | 65.83 Neigh | 0.34785 | 0.34785 | 0.34785 | 0.0 | 20.51 Comm | 0.073056 | 0.073056 | 0.073056 | 0.0 | 4.31 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.02 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.07 Other | | 0.1571 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 300 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902005 -2217.995 -2217.995 -872.64901 241.37297 -7.0771534 -2852.2429 -2217.995 0 902100 -2218.023 -2218.023 100.9924 193.88425 123.32133 -14.22838 -2218.023 0 902200 -2218.0237 -2218.0237 7.2468706 -2.9466835 25.585693 -0.8983979 -2218.0237 0 902300 -2218.0237 -2218.0237 2.1180558 13.851628 -27.580357 20.082896 -2218.0237 0 902400 -2218.0238 -2218.0238 -0.02697609 -0.94053348 -3.8608457 4.7204509 -2218.0238 0 902500 -2218.0238 -2218.0238 0.22445032 0.029948033 0.28337525 0.36002767 -2218.0238 0 902600 -2218.0238 -2218.0238 -0.0014652343 0.010336932 -0.031830131 0.017097496 -2218.0238 0 902674 -2218.0238 -2218.0238 -0.0071972444 -0.0028961239 -0.013664415 -0.0050311948 -2218.0238 0 Loop time of 1.48398 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.99499628 -2218.02375148 -2218.02375148 Force two-norm initial, final = 9.64119 5.04747e-05 Force max component initial, final = 9.44613 4.5244e-05 Final line search alpha, max atom move = 1 4.5244e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91579 | 0.91579 | 0.91579 | 0.0 | 61.71 Neigh | 0.37226 | 0.37226 | 0.37226 | 0.0 | 25.08 Comm | 0.065858 | 0.065858 | 0.065858 | 0.0 | 4.44 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.07 Other | | 0.1287 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 324 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902674 -2218.7063 -2218.7063 -1133.5106 264.95532 -23.262105 -3642.2249 -2218.7063 0 902700 -2218.7476 -2218.7476 -909.86329 -516.77333 -870.79886 -1342.0177 -2218.7476 0 902800 -2218.7534 -2218.7534 4.2132642 35.402409 -17.618437 -5.1441795 -2218.7534 0 902900 -2218.7541 -2218.7541 2.5260922 -0.61254847 6.6701835 1.5206416 -2218.7541 0 903000 -2218.7541 -2218.7541 1.1415971 2.9014231 -1.1728598 1.696228 -2218.7541 0 903100 -2218.7541 -2218.7541 -0.02475575 -1.0072753 0.45609892 0.47690916 -2218.7541 0 903200 -2218.7541 -2218.7541 0.041329892 -0.88374186 1.0149475 -0.0072159768 -2218.7541 0 903300 -2218.7541 -2218.7541 0.0012746227 -0.0030733 -0.00068574351 0.0075829116 -2218.7541 0 903400 -2218.7541 -2218.7541 0.0018425104 0.001764773 0.0018662764 0.0018964819 -2218.7541 0 903500 -2218.7541 -2218.7541 0.00012498391 7.4914094e-05 0.00019392912 0.00010610852 -2218.7541 0 903600 -2218.7541 -2218.7541 -1.025089e-07 -9.9765971e-08 -4.1282654e-07 2.0506582e-07 -2218.7541 0 903602 -2218.7541 -2218.7541 -2.4077304e-09 2.7865389e-08 -6.9910606e-09 -2.8097519e-08 -2218.7541 0 Loop time of 1.9933 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.7063354 -2218.75410097 -2218.75410097 Force two-norm initial, final = 12.2982 2.91911e-10 Force max component initial, final = 12.0594 9.30303e-11 Final line search alpha, max atom move = 1 9.30303e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2613 | 1.2613 | 1.2613 | 0.0 | 63.28 Neigh | 0.4654 | 0.4654 | 0.4654 | 0.0 | 23.35 Comm | 0.087746 | 0.087746 | 0.087746 | 0.0 | 4.40 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.07 Other | | 0.1773 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 398 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903602 -2219.5934 -2219.5934 -1390.8734 273.14001 -18.786503 -4426.9737 -2219.5934 0 903700 -2219.6637 -2219.6637 -171.39217 -289.49334 -99.273204 -125.40997 -2219.6637 0 903800 -2219.6648 -2219.6648 -84.185162 -172.94322 -168.38264 88.770376 -2219.6648 0 903900 -2219.6648 -2219.6648 1.8802791 -7.1565848 8.2360202 4.5614018 -2219.6648 0 904000 -2219.6648 -2219.6648 -0.48335289 -1.2163627 0.035904431 -0.2696004 -2219.6648 0 904100 -2219.6648 -2219.6648 -1.2488499 -0.091175646 -1.3572903 -2.2980838 -2219.6648 0 904200 -2219.6648 -2219.6648 -0.12490099 -0.024035578 -0.16455869 -0.18610869 -2219.6648 0 904300 -2219.6648 -2219.6648 0.081660649 0.21083953 0.024481162 0.0096612524 -2219.6648 0 904400 -2219.6648 -2219.6648 0.039971058 0.052320882 0.024892766 0.042699527 -2219.6648 0 904500 -2219.6648 -2219.6648 -0.074613767 -0.092782379 -0.092793858 -0.038265064 -2219.6648 0 904542 -2219.6648 -2219.6648 0.0028097374 0.019031974 -0.022877216 0.012274454 -2219.6648 0 Loop time of 2.11097 on 1 procs for 940 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 = -2219.59337126 -2219.66483746 -2219.66483746 Force two-norm initial, final = 14.9342 0.000114435 Force max component initial, final = 14.653 7.56955e-05 Final line search alpha, max atom move = 1 7.56955e-05 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2908 | 1.2908 | 1.2908 | 0.0 | 61.15 Neigh | 0.55178 | 0.55178 | 0.55178 | 0.0 | 26.14 Comm | 0.089722 | 0.089722 | 0.089722 | 0.0 | 4.25 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.07 Other | | 0.177 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 428 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904542 -2220.6654 -2220.6654 -1632.6348 279.39073 -1.0264605 -5176.2687 -2220.6654 0 904600 -2220.7605 -2220.7605 -109.58543 -202.28402 -124.54909 -1.9231757 -2220.7605 0 904700 -2220.7651 -2220.7651 -22.730495 -4.2071343 -49.094306 -14.890045 -2220.7651 0 904800 -2220.7653 -2220.7653 20.588972 23.600005 18.594865 19.572047 -2220.7653 0 904900 -2220.7654 -2220.7654 0.56303787 0.87090599 0.65574587 0.16246174 -2220.7654 0 905000 -2220.7654 -2220.7654 -4.3327016 -2.4790722 -7.571763 -2.9472696 -2220.7654 0 905100 -2220.7654 -2220.7654 0.18283345 0.29932527 0.049800093 0.19937498 -2220.7654 0 905200 -2220.7654 -2220.7654 0.28824592 0.51427453 0.086009617 0.2644536 -2220.7654 0 905300 -2220.7654 -2220.7654 -0.34122839 -0.38890138 -0.21820393 -0.41657987 -2220.7654 0 905400 -2220.7654 -2220.7654 -0.1795106 -0.16408259 -0.15948607 -0.21496315 -2220.7654 0 905492 -2220.7654 -2220.7654 -0.11970841 -0.14959717 -0.059336453 -0.1501916 -2220.7654 0 Loop time of 2.1831 on 1 procs for 950 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 = -2220.66543532 -2220.76536365 -2220.76536365 Force two-norm initial, final = 17.4527 0.000956258 Force max component initial, final = 17.1264 0.000496931 Final line search alpha, max atom move = 1 0.000496931 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4311 | 1.4311 | 1.4311 | 0.0 | 65.55 Neigh | 0.46113 | 0.46113 | 0.46113 | 0.0 | 21.12 Comm | 0.089945 | 0.089945 | 0.089945 | 0.0 | 4.12 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.06 Other | | 0.1993 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 394 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905492 -2221.9308 -2221.9308 -1887.9164 223.82899 3.2206858 -5890.7989 -2221.9308 0 905500 -2222.0182 -2222.0182 156.55863 -60.584214 -50.189681 580.44979 -2222.0182 0 905600 -2222.0613 -2222.0613 113.99912 139.86068 23.470871 178.6658 -2222.0613 0 905700 -2222.063 -2222.063 33.025923 25.128664 38.094998 35.854106 -2222.063 0 905800 -2222.0631 -2222.0631 1.2648986 10.628254 -8.7673957 1.9338375 -2222.0631 0 905900 -2222.0631 -2222.0631 -2.529966 7.4792565 -19.339408 4.2702539 -2222.0631 0 906000 -2222.0631 -2222.0631 -0.23296344 -0.46535946 -0.9124015 0.67887066 -2222.0631 0 906100 -2222.0631 -2222.0631 0.026742062 0.082799308 -0.16658856 0.16401544 -2222.0631 0 906200 -2222.0631 -2222.0631 0.0054084421 0.0010790353 -0.013156358 0.028302649 -2222.0631 0 906300 -2222.0631 -2222.0631 0.00066044374 0.00043431435 0.0015041575 4.2859348e-05 -2222.0631 0 906400 -2222.0631 -2222.0631 3.4233306e-06 -8.2954422e-06 1.354487e-05 5.0205636e-06 -2222.0631 0 906500 -2222.0631 -2222.0631 9.7878074e-06 -4.8997187e-06 2.4515271e-05 9.7478702e-06 -2222.0631 0 906600 -2222.0631 -2222.0631 -2.1452553e-07 -2.2637902e-07 -1.911288e-07 -2.2606876e-07 -2222.0631 0 906610 -2222.0631 -2222.0631 6.1662369e-07 1.3415836e-06 -1.7485163e-07 6.8313907e-07 -2222.0631 0 Loop time of 2.5784 on 1 procs for 1118 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 = -2221.93083364 -2222.06311873 -2222.06311873 Force two-norm initial, final = 19.8464 5.05061e-09 Force max component initial, final = 19.4816 4.43417e-09 Final line search alpha, max atom move = 1 4.43417e-09 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6608 | 1.6608 | 1.6608 | 0.0 | 64.41 Neigh | 0.57962 | 0.57962 | 0.57962 | 0.0 | 22.48 Comm | 0.10212 | 0.10212 | 0.10212 | 0.0 | 3.96 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.01 Modify | 0.0016255 | 0.0016255 | 0.0016255 | 0.0 | 0.06 Other | | 0.2339 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 439 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906610 -2223.3909 -2223.3909 -2168.185 84.508135 15.592292 -6604.6553 -2223.3909 0 906700 -2223.5568 -2223.5568 69.389978 -55.797811 133.03396 130.93378 -2223.5568 0 906800 -2223.5587 -2223.5587 1.5581385 3.2428917 5.908405 -4.476881 -2223.5587 0 906900 -2223.5588 -2223.5588 7.2350465 13.534725 -6.2881316 14.458546 -2223.5588 0 907000 -2223.5589 -2223.5589 -5.6440918 -0.6478717 -19.470561 3.1861572 -2223.5589 0 907100 -2223.5589 -2223.5589 -0.7387264 3.4321156 -4.1961961 -1.4520986 -2223.5589 0 907200 -2223.5589 -2223.5589 0.4492109 1.7839792 0.24815289 -0.68449937 -2223.5589 0 907300 -2223.5589 -2223.5589 -0.033407668 -0.089728423 0.012880062 -0.023374643 -2223.5589 0 907400 -2223.5589 -2223.5589 -0.0022528367 0.025498449 -0.030772383 -0.001484576 -2223.5589 0 907500 -2223.5589 -2223.5589 -0.00019829016 -5.1449262e-05 -0.00068730306 0.00014388186 -2223.5589 0 907600 -2223.5589 -2223.5589 -4.5758994e-06 -2.3945094e-06 -3.2776258e-06 -8.055563e-06 -2223.5589 0 907700 -2223.5589 -2223.5589 -1.362805e-08 -6.0267894e-07 4.3809408e-07 1.2370071e-07 -2223.5589 0 907775 -2223.5589 -2223.5589 -5.5103644e-08 8.9395937e-08 -6.4191625e-08 -1.9051524e-07 -2223.5589 0 Loop time of 2.72148 on 1 procs for 1165 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 = -2223.39090402 -2223.55887378 -2223.55887378 Force two-norm initial, final = 22.229 7.35917e-10 Force max component initial, final = 21.8311 6.29746e-10 Final line search alpha, max atom move = 1 6.29746e-10 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7406 | 1.7406 | 1.7406 | 0.0 | 63.96 Neigh | 0.59167 | 0.59167 | 0.59167 | 0.0 | 21.74 Comm | 0.12095 | 0.12095 | 0.12095 | 0.0 | 4.44 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.01 Modify | 0.0016925 | 0.0016925 | 0.0016925 | 0.0 | 0.06 Other | | 0.2663 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 487 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907775 -2225.0351 -2225.0351 -2342.0208 -44.673086 80.792643 -7062.182 -2225.0351 0 907800 -2225.2139 -2225.2139 186.67961 475.79769 -120.57763 204.81875 -2225.2139 0 907900 -2225.2334 -2225.2334 -103.63162 -91.672804 -346.12214 126.9001 -2225.2334 0 908000 -2225.2345 -2225.2345 -24.669965 -37.579317 -9.9045103 -26.526067 -2225.2345 0 908100 -2225.2345 -2225.2345 -8.172692 -20.523615 -3.5050806 -0.48938061 -2225.2345 0 908200 -2225.2345 -2225.2345 0.21616685 0.34454635 0.14631145 0.15764274 -2225.2345 0 908300 -2225.2345 -2225.2345 -0.26324506 -0.3793658 -0.7177072 0.30733782 -2225.2345 0 908400 -2225.2345 -2225.2345 -0.061022814 -0.098601712 -0.11054887 0.026082138 -2225.2345 0 908500 -2225.2345 -2225.2345 -0.0065551251 -0.016229056 0.0016644859 -0.005100805 -2225.2345 0 908600 -2225.2345 -2225.2345 -0.011698014 -0.017238073 -0.010098214 -0.007757756 -2225.2345 0 908630 -2225.2345 -2225.2345 -0.0075339826 -0.0081412089 -0.0059758336 -0.0084849052 -2225.2345 0 Loop time of 2.14946 on 1 procs for 855 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 = -2225.03510778 -2225.23451397 -2225.23451397 Force two-norm initial, final = 23.7755 4.46501e-05 Force max component initial, final = 23.3299 2.80311e-05 Final line search alpha, max atom move = 1 2.80311e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3193 | 1.3193 | 1.3193 | 0.0 | 61.38 Neigh | 0.52657 | 0.52657 | 0.52657 | 0.0 | 24.50 Comm | 0.08735 | 0.08735 | 0.08735 | 0.0 | 4.06 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.06 Other | | 0.2146 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 418 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908630 -2226.8216 -2226.8216 -2494.368 -284.76821 165.98573 -7364.3215 -2226.8216 0 908700 -2227.0366 -2227.0366 82.275985 62.000209 114.70235 70.125392 -2227.0366 0 908800 -2227.0437 -2227.0437 6.0750934 -12.767544 24.136987 6.8558378 -2227.0437 0 908900 -2227.0442 -2227.0442 -5.9873533 -1.4602419 -12.873397 -3.6284208 -2227.0442 0 909000 -2227.0442 -2227.0442 -6.2834267 1.7156646 -11.746738 -8.8192064 -2227.0442 0 909100 -2227.0443 -2227.0443 -1.1731361 -1.4913164 -0.78895353 -1.2391384 -2227.0443 0 909200 -2227.0443 -2227.0443 -0.13980285 -0.69838945 -0.29111016 0.57009106 -2227.0443 0 909300 -2227.0443 -2227.0443 0.053850326 0.1860231 0.0333152 -0.057787324 -2227.0443 0 909400 -2227.0443 -2227.0443 0.17429855 -0.090571179 0.053208156 0.56025867 -2227.0443 0 909500 -2227.0443 -2227.0443 -0.026713254 -0.023424717 -0.028466158 -0.028248886 -2227.0443 0 909600 -2227.0443 -2227.0443 0.0080486608 0.028644089 0.016256275 -0.020754382 -2227.0443 0 909647 -2227.0443 -2227.0443 -0.029381535 -0.027323612 -0.012804353 -0.04801664 -2227.0443 0 Loop time of 2.62854 on 1 procs for 1017 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 = -2226.82155232 -2227.04425291 -2227.04425291 Force two-norm initial, final = 24.8142 0.000198045 Force max component initial, final = 24.3131 0.000158536 Final line search alpha, max atom move = 1 0.000158536 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6269 | 1.6269 | 1.6269 | 0.0 | 61.89 Neigh | 0.6436 | 0.6436 | 0.6436 | 0.0 | 24.49 Comm | 0.12802 | 0.12802 | 0.12802 | 0.0 | 4.87 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 0.06 Other | | 0.2282 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 499 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909647 -2228.6717 -2228.6717 -2512.1008 -567.53567 330.26332 -7299.0302 -2228.6717 0 909700 -2228.8794 -2228.8794 -108.58497 237.63785 -709.95592 146.56317 -2228.8794 0 909800 -2228.8934 -2228.8934 10.901635 16.134827 -10.34191 26.911986 -2228.8934 0 909900 -2228.894 -2228.894 -11.194609 -12.152789 -23.171662 1.7406235 -2228.894 0 910000 -2228.8941 -2228.8941 12.359757 8.2282405 20.689363 8.1616673 -2228.8941 0 910100 -2228.8941 -2228.8941 -0.26483758 -0.3696873 -0.17069701 -0.25412842 -2228.8941 0 910200 -2228.8941 -2228.8941 -0.076261668 -0.023057023 -0.12873007 -0.076997906 -2228.8941 0 910300 -2228.8941 -2228.8941 -0.21215014 -0.11158776 -0.26367027 -0.2611924 -2228.8941 0 910400 -2228.8941 -2228.8941 0.17858245 0.15089303 0.16607121 0.21878311 -2228.8941 0 910500 -2228.8941 -2228.8941 0.017128831 0.03233921 0.01703101 0.0020162734 -2228.8941 0 910600 -2228.8941 -2228.8941 0.0016803759 0.0076307631 0.0095638306 -0.012153466 -2228.8941 0 910664 -2228.8941 -2228.8941 -0.001201044 -0.018783464 -0.001206642 0.016386974 -2228.8941 0 Loop time of 1.91907 on 1 procs for 1017 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 = -2228.67167194 -2228.89409021 -2228.89409021 Force two-norm initial, final = 24.6678 8.98652e-05 Force max component initial, final = 24.0823 6.19296e-05 Final line search alpha, max atom move = 1 6.19296e-05 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.272 | 1.272 | 1.272 | 0.0 | 66.28 Neigh | 0.41807 | 0.41807 | 0.41807 | 0.0 | 21.78 Comm | 0.074765 | 0.074765 | 0.074765 | 0.0 | 3.90 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 0.06 Other | | 0.1527 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 349 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910664 -2230.4365 -2230.4365 -2369.3617 -938.42695 550.44869 -6720.1068 -2230.4365 0 910700 -2230.608 -2230.608 -921.38363 -1656.1421 -1690.2845 582.27573 -2230.608 0 910800 -2230.6261 -2230.6261 -57.848185 -101.76081 -17.244018 -54.53973 -2230.6261 0 910900 -2230.6274 -2230.6274 11.949171 8.0294751 9.8688327 17.949206 -2230.6274 0 911000 -2230.6274 -2230.6274 -2.4544291 8.7598557 -3.700425 -12.422718 -2230.6274 0 911100 -2230.6275 -2230.6275 -7.0686275 -7.7713987 -8.7641492 -4.6703346 -2230.6275 0 911200 -2230.6275 -2230.6275 -0.36701154 -0.63871038 0.16175931 -0.62408354 -2230.6275 0 911300 -2230.6275 -2230.6275 0.00078180951 -0.0037893313 -0.010170191 0.016304951 -2230.6275 0 911400 -2230.6275 -2230.6275 0.027536576 -0.017245433 0.030090093 0.069765069 -2230.6275 0 911500 -2230.6275 -2230.6275 0.0086460473 0.0049862001 -0.0001262751 0.021078217 -2230.6275 0 911600 -2230.6275 -2230.6275 0.00048447604 0.00053207577 -7.7226795e-05 0.00099857914 -2230.6275 0 911700 -2230.6275 -2230.6275 0.00011319862 0.00021750461 -5.4463542e-05 0.0001765548 -2230.6275 0 911796 -2230.6275 -2230.6275 6.2170107e-07 -6.7794076e-07 6.9854373e-07 1.8445002e-06 -2230.6275 0 Loop time of 2.13029 on 1 procs for 1132 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 = -2230.43650092 -2230.62745667 -2230.62745667 Force two-norm initial, final = 22.9062 7.05989e-09 Force max component initial, final = 22.1589 6.08276e-09 Final line search alpha, max atom move = 1 6.08276e-09 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3368 | 1.3368 | 1.3368 | 0.0 | 62.75 Neigh | 0.51006 | 0.51006 | 0.51006 | 0.0 | 23.94 Comm | 0.10981 | 0.10981 | 0.10981 | 0.0 | 5.15 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.07 Other | | 0.172 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 506 Dangerous builds = 373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911796 -2231.9132 -2231.9132 -1947.8062 -1311.6725 882.09431 -5413.8403 -2231.9132 0 911800 -2231.954 -2231.954 -2699.2726 2769.2577 -1832.8869 -9034.1886 -2231.954 0 911900 -2232.0355 -2232.0355 121.64984 16.194796 169.83227 178.92246 -2232.0355 0 912000 -2232.0374 -2232.0374 4.3158365 -9.4493327 5.6872188 16.709624 -2232.0374 0 912100 -2232.0375 -2232.0375 -0.58328683 -4.5906857 2.3390599 0.50176531 -2232.0375 0 912200 -2232.0375 -2232.0375 7.4444611 12.92558 4.343215 5.0645883 -2232.0375 0 912300 -2232.0375 -2232.0375 0.21846567 0.64401037 -1.4154136 1.4268002 -2232.0375 0 912390 -2232.0375 -2232.0375 0.0092212349 0.073074993 -0.52718797 0.48177668 -2232.0375 0 Loop time of 1.36014 on 1 procs for 594 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 = -2231.91324062 -2232.03747026 -2232.03747026 Force two-norm initial, final = 18.9605 0.00240485 Force max component initial, final = 17.8419 0.00173645 Final line search alpha, max atom move = 1 0.00173645 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75606 | 0.75606 | 0.75606 | 0.0 | 55.59 Neigh | 0.45183 | 0.45183 | 0.45183 | 0.0 | 33.22 Comm | 0.058599 | 0.058599 | 0.058599 | 0.0 | 4.31 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.06 Other | | 0.09273 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 412 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912390 -2232.8772 -2232.8772 -1332.2499 -1719.0314 1240.6767 -3518.3951 -2232.8772 0 912400 -2232.9106 -2232.9106 -22.986538 -274.13523 764.81684 -559.64122 -2232.9106 0 912500 -2232.9274 -2232.9274 167.40671 293.73517 -20.326546 228.81152 -2232.9274 0 912600 -2232.928 -2232.928 -4.7477851 -10.456603 -1.8560594 -1.9306928 -2232.928 0 912700 -2232.928 -2232.928 -0.64631908 2.0640814 -16.287986 12.284948 -2232.928 0 912800 -2232.928 -2232.928 6.5057115 20.266895 4.6376747 -5.3874352 -2232.928 0 912900 -2232.928 -2232.928 -0.4106274 -0.73092715 -0.52400877 0.02305373 -2232.928 0 913000 -2232.928 -2232.928 -0.10315623 0.062753395 -0.28426324 -0.087958833 -2232.928 0 913044 -2232.928 -2232.928 0.086686967 0.20824991 -0.073958076 0.12576907 -2232.928 0 Loop time of 1.46537 on 1 procs for 654 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 = -2232.87720816 -2232.92797566 -2232.92797566 Force two-norm initial, final = 13.7461 0.000876843 Force max component initial, final = 11.5904 0.000685936 Final line search alpha, max atom move = 1 0.000685936 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91258 | 0.91258 | 0.91258 | 0.0 | 62.28 Neigh | 0.38395 | 0.38395 | 0.38395 | 0.0 | 26.20 Comm | 0.058468 | 0.058468 | 0.058468 | 0.0 | 3.99 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.1093 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 344 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913044 -2233.2031 -2233.2031 -420.19516 -1787.9892 1619.9432 -1092.5395 -2233.2031 0 913100 -2233.209 -2233.209 -58.793296 -10.440262 -83.271329 -82.668296 -2233.209 0 913200 -2233.2092 -2233.2092 0.98585921 1.2553844 0.92048209 0.78171108 -2233.2092 0 913300 -2233.2093 -2233.2093 0.84014036 -1.3183327 0.93571898 2.9030348 -2233.2093 0 913400 -2233.2093 -2233.2093 0.0038760962 -0.66565542 0.41096743 0.26631628 -2233.2093 0 913500 -2233.2093 -2233.2093 0.034822615 -0.039112498 0.087546128 0.056034215 -2233.2093 0 913522 -2233.2093 -2233.2093 0.015083539 -0.011089419 0.010116687 0.046223351 -2233.2093 0 Loop time of 1.04343 on 1 procs for 478 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 = -2233.20314209 -2233.2092512 -2233.2092512 Force two-norm initial, final = 8.75664 0.000169534 Force max component initial, final = 5.88847 0.000152233 Final line search alpha, max atom move = 1 0.000152233 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.636 | 0.636 | 0.636 | 0.0 | 60.95 Neigh | 0.26635 | 0.26635 | 0.26635 | 0.0 | 25.53 Comm | 0.042706 | 0.042706 | 0.042706 | 0.0 | 4.09 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.06 Other | | 0.09766 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 218 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913522 -2232.945 -2232.945 388.41064 -1759.1164 1849.134 1075.2144 -2232.945 0 913600 -2232.9508 -2232.9508 -12.210314 -13.60643 -1.2164326 -21.808078 -2232.9508 0 913700 -2232.9509 -2232.9509 -0.55605917 3.4108909 -1.1447758 -3.9342926 -2232.9509 0 913800 -2232.9509 -2232.9509 2.6546593 1.7265048 2.8744959 3.3629771 -2232.9509 0 913900 -2232.9509 -2232.9509 0.060246953 -0.14506692 0.083065415 0.24274236 -2232.9509 0 914000 -2232.9509 -2232.9509 0.14850257 0.045738326 0.24697332 0.15279605 -2232.9509 0 914078 -2232.9509 -2232.9509 -0.0015630349 -0.051690266 0.040561899 0.0064392618 -2232.9509 0 Loop time of 1.16826 on 1 procs for 556 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 = -2232.94497472 -2232.9508785 -2232.9508785 Force two-norm initial, final = 9.15178 0.000297544 Force max component initial, final = 6.08936 0.000170278 Final line search alpha, max atom move = 1 0.000170278 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73272 | 0.73272 | 0.73272 | 0.0 | 62.72 Neigh | 0.25449 | 0.25449 | 0.25449 | 0.0 | 21.78 Comm | 0.047913 | 0.047913 | 0.047913 | 0.0 | 4.10 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.07 Other | | 0.1322 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 238 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914078 -2232.3087 -2232.3087 1001.2982 -1561.4877 1939.4914 2625.891 -2232.3087 0 914100 -2232.3311 -2232.3311 41.30343 -19.176692 43.281049 99.805932 -2232.3311 0 914200 -2232.3348 -2232.3348 -3.8871466 6.9875351 -8.968503 -9.6804717 -2232.3348 0 914300 -2232.335 -2232.335 -2.7082767 -6.8589985 -0.50333358 -0.76249808 -2232.335 0 914400 -2232.335 -2232.335 -0.77830712 -1.8925609 -2.9121888 2.4698283 -2232.335 0 914500 -2232.335 -2232.335 0.072402662 -0.042265464 0.052029232 0.20744422 -2232.335 0 914600 -2232.335 -2232.335 -0.069585318 0.020020041 -0.087826662 -0.14094933 -2232.335 0 914700 -2232.335 -2232.335 0.10823057 0.143069 0.084355098 0.097267619 -2232.335 0 914714 -2232.335 -2232.335 0.043883707 0.075803229 0.042024651 0.01382324 -2232.335 0 Loop time of 1.27233 on 1 procs for 636 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 = -2232.30868428 -2232.33495613 -2232.33495613 Force two-norm initial, final = 12.058 0.000324377 Force max component initial, final = 8.6479 0.00024975 Final line search alpha, max atom move = 1 0.00024975 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7902 | 0.7902 | 0.7902 | 0.0 | 62.11 Neigh | 0.31779 | 0.31779 | 0.31779 | 0.0 | 24.98 Comm | 0.057105 | 0.057105 | 0.057105 | 0.0 | 4.49 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.07 Other | | 0.1062 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 306 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914714 -2231.5181 -2231.5181 1286.302 -1297.7392 1773.2552 3383.3899 -2231.5181 0 914800 -2231.558 -2231.558 -418.91041 -494.18598 -836.73287 74.187638 -2231.558 0 914900 -2231.5593 -2231.5593 -27.198845 -130.73568 99.909812 -50.770662 -2231.5593 0 915000 -2231.5593 -2231.5593 -2.9353249 -0.99389696 -1.3802547 -6.4318229 -2231.5593 0 915100 -2231.5593 -2231.5593 0.43603068 7.371418 2.448685 -8.512011 -2231.5593 0 915200 -2231.5593 -2231.5593 -0.29506231 -0.33461208 -0.55145738 0.00088252774 -2231.5593 0 915300 -2231.5593 -2231.5593 -0.18234209 0.57641542 -0.19982283 -0.92361887 -2231.5593 0 915400 -2231.5593 -2231.5593 -0.080341608 0.00022926605 0.10112918 -0.34238326 -2231.5593 0 915500 -2231.5593 -2231.5593 0.092328153 -0.18239269 0.23447914 0.224898 -2231.5593 0 915600 -2231.5593 -2231.5593 0.053597469 -0.00065322616 0.13784214 0.02360349 -2231.5593 0 915700 -2231.5593 -2231.5593 0.09589476 0.093825742 0.12675236 0.067106175 -2231.5593 0 915795 -2231.5593 -2231.5593 0.01254366 -0.0079155008 0.0095370957 0.036009386 -2231.5593 0 Loop time of 2.14835 on 1 procs for 1081 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 = -2231.51807607 -2231.5593144 -2231.5593144 Force two-norm initial, final = 13.4927 0.000302578 Force max component initial, final = 11.1446 0.000118605 Final line search alpha, max atom move = 1 0.000118605 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5304 | 1.5304 | 1.5304 | 0.0 | 71.24 Neigh | 0.34459 | 0.34459 | 0.34459 | 0.0 | 16.04 Comm | 0.083078 | 0.083078 | 0.083078 | 0.0 | 3.87 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 0.07 Other | | 0.1885 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 307 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915795 -2230.733 -2230.733 1280.5213 -1096.9946 1499.8889 3438.6696 -2230.733 0 915800 -2230.7535 -2230.7535 -4459.3234 -7146.4248 -3762.6055 -2468.9397 -2230.7535 0 915900 -2230.7744 -2230.7744 -23.833407 -57.374017 -18.739674 4.6134684 -2230.7744 0 916000 -2230.7746 -2230.7746 -0.77904014 -1.0795777 17.603354 -18.860897 -2230.7746 0 916100 -2230.7746 -2230.7746 -2.7246686 -20.101381 4.2128021 7.7145726 -2230.7746 0 916200 -2230.7746 -2230.7746 -4.0386807 -7.5601123 -2.638876 -1.9170538 -2230.7746 0 916300 -2230.7746 -2230.7746 -0.021617755 -0.21414533 0.18090081 -0.031608747 -2230.7746 0 916400 -2230.7746 -2230.7746 0.98447851 1.4224105 0.41645544 1.1145696 -2230.7746 0 916500 -2230.7746 -2230.7746 1.3599182e-05 0.00010379888 -6.2559522e-05 -4.4181404e-07 -2230.7746 0 916600 -2230.7746 -2230.7746 1.2883072e-05 6.6103319e-05 -1.6127236e-05 -1.1326867e-05 -2230.7746 0 916700 -2230.7746 -2230.7746 3.1858056e-07 1.1895605e-05 -1.0561335e-05 -3.785288e-07 -2230.7746 0 916762 -2230.7746 -2230.7746 2.2285144e-07 3.3187462e-07 2.188314e-07 1.1784831e-07 -2230.7746 0 Loop time of 1.91991 on 1 procs for 967 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 = -2230.73298692 -2230.7746355 -2230.7746355 Force two-norm initial, final = 13.0936 1.51816e-09 Force max component initial, final = 11.3294 1.09384e-09 Final line search alpha, max atom move = 1 1.09384e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3233 | 1.3233 | 1.3233 | 0.0 | 68.93 Neigh | 0.33692 | 0.33692 | 0.33692 | 0.0 | 17.55 Comm | 0.074768 | 0.074768 | 0.074768 | 0.0 | 3.89 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.02 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.07 Other | | 0.1833 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 294 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916762 -2230.0464 -2230.0464 1147.5169 -831.64203 1229.6588 3044.5338 -2230.0464 0 916800 -2230.0767 -2230.0767 -43.881067 -40.241252 -79.474993 -11.926956 -2230.0767 0 916900 -2230.0791 -2230.0791 -15.958072 -19.35572 -18.009342 -10.509155 -2230.0791 0 917000 -2230.0792 -2230.0792 -2.7339797 1.7277143 -6.6988149 -3.2308385 -2230.0792 0 917100 -2230.0792 -2230.0792 0.092441026 0.10911229 0.051133197 0.11707759 -2230.0792 0 917200 -2230.0792 -2230.0792 0.073658561 -1.081678 0.77987715 0.52277657 -2230.0792 0 917300 -2230.0792 -2230.0792 -0.091807994 0.16902268 -0.3186093 -0.12583737 -2230.0792 0 917400 -2230.0792 -2230.0792 -0.002171456 -0.022992413 -0.0096353987 0.026113444 -2230.0792 0 917493 -2230.0792 -2230.0792 0.00044871272 0.0080546256 -0.0061648897 -0.00054359775 -2230.0792 0 Loop time of 1.5005 on 1 procs for 731 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 = -2230.04640953 -2230.07917835 -2230.07917835 Force two-norm initial, final = 11.3573 3.40275e-05 Force max component initial, final = 10.0332 2.65521e-05 Final line search alpha, max atom move = 1 2.65521e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97205 | 0.97205 | 0.97205 | 0.0 | 64.78 Neigh | 0.32939 | 0.32939 | 0.32939 | 0.0 | 21.95 Comm | 0.0646 | 0.0646 | 0.0646 | 0.0 | 4.31 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.07 Other | | 0.1331 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 295 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917493 -2229.5089 -2229.5089 884.42239 -616.84248 887.13926 2382.9704 -2229.5089 0 917500 -2229.5228 -2229.5228 247.06241 -37.808906 434.91758 344.07856 -2229.5228 0 917600 -2229.5291 -2229.5291 -78.167932 -172.07728 -64.179616 1.7531027 -2229.5291 0 917700 -2229.5292 -2229.5292 0.17158657 4.6479658 -1.1331365 -3.0000696 -2229.5292 0 917800 -2229.5292 -2229.5292 0.0058363674 -1.1526978 0.94432989 0.225877 -2229.5292 0 917900 -2229.5292 -2229.5292 -0.26498732 -0.72927111 -0.2949134 0.22922256 -2229.5292 0 918000 -2229.5292 -2229.5292 -0.81899527 -0.68355955 -0.82247582 -0.95095043 -2229.5292 0 918100 -2229.5292 -2229.5292 -0.0083406369 -0.01436303 -0.0085430208 -0.0021158601 -2229.5292 0 918200 -2229.5292 -2229.5292 -3.9698275e-05 3.5958741e-05 -0.00055991111 0.00040485754 -2229.5292 0 918300 -2229.5292 -2229.5292 0.00013838026 0.00019955794 9.4071733e-05 0.00012151112 -2229.5292 0 918400 -2229.5292 -2229.5292 1.1575781e-07 2.0014203e-08 9.3428089e-08 2.3383112e-07 -2229.5292 0 918464 -2229.5292 -2229.5292 2.8473221e-07 5.7437289e-07 1.2810831e-07 1.5171544e-07 -2229.5292 0 Loop time of 1.78181 on 1 procs for 971 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 = -2229.50885218 -2229.52918986 -2229.52918986 Force two-norm initial, final = 8.77973 2.0086e-09 Force max component initial, final = 7.85474 1.89369e-09 Final line search alpha, max atom move = 1 1.89369e-09 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2221 | 1.2221 | 1.2221 | 0.0 | 68.59 Neigh | 0.31902 | 0.31902 | 0.31902 | 0.0 | 17.90 Comm | 0.074802 | 0.074802 | 0.074802 | 0.0 | 4.20 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.02 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.07 Other | | 0.1643 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 292 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918464 -2229.1471 -2229.1471 608.35645 -377.85975 579.73437 1623.1947 -2229.1471 0 918500 -2229.1557 -2229.1557 -19.171618 1.6834349 -34.849287 -24.349002 -2229.1557 0 918600 -2229.1566 -2229.1566 -15.63076 -22.564139 -8.8153185 -15.512824 -2229.1566 0 918700 -2229.1566 -2229.1566 -1.7465499 0.66013711 -1.8119203 -4.0878665 -2229.1566 0 918800 -2229.1566 -2229.1566 0.30258812 -1.3182511 1.3727877 0.85322769 -2229.1566 0 918900 -2229.1566 -2229.1566 -0.74614418 -0.19826057 -0.99873602 -1.0414359 -2229.1566 0 919000 -2229.1566 -2229.1566 -0.026478358 -0.01623119 -0.021856918 -0.041346967 -2229.1566 0 919010 -2229.1566 -2229.1566 -0.043817472 -0.030988358 -0.07784505 -0.022619008 -2229.1566 0 Loop time of 1.03526 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.14713159 -2229.1565899 -2229.1565899 Force two-norm initial, final = 5.9219 0.000289645 Force max component initial, final = 5.35129 0.000256663 Final line search alpha, max atom move = 1 0.000256663 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66695 | 0.66695 | 0.66695 | 0.0 | 64.42 Neigh | 0.23489 | 0.23489 | 0.23489 | 0.0 | 22.69 Comm | 0.044573 | 0.044573 | 0.044573 | 0.0 | 4.31 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.06 Other | | 0.08809 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 228 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919010 -2228.9756 -2228.9756 292.82777 -201.84855 287.78444 792.54742 -2228.9756 0 919100 -2228.9778 -2228.9778 -8.3430418 -13.279874 -14.892657 3.1434056 -2228.9778 0 919200 -2228.9778 -2228.9778 -0.89232022 -1.6549438 0.028317599 -1.0503344 -2228.9778 0 919300 -2228.9778 -2228.9778 -1.3643673 -2.8618535 -1.1551576 -0.076090879 -2228.9778 0 919400 -2228.9778 -2228.9778 -0.52807241 -2.2368151 0.71994796 -0.067350114 -2228.9778 0 919500 -2228.9778 -2228.9778 0.00034100554 0.0032571034 -0.0016152079 -0.00061887884 -2228.9778 0 919600 -2228.9778 -2228.9778 0.0017751842 0.0036122115 -0.0047413202 0.0064546613 -2228.9778 0 919700 -2228.9778 -2228.9778 0.00053170393 0.005082727 0.0060441029 -0.0095317182 -2228.9778 0 919742 -2228.9778 -2228.9778 -0.00032635232 -0.0079385472 -0.0089285302 0.01588802 -2228.9778 0 Loop time of 1.32992 on 1 procs for 732 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.97559785 -2228.977838 -2228.977838 Force two-norm initial, final = 2.90819 6.56208e-05 Force max component initial, final = 2.61317 5.23851e-05 Final line search alpha, max atom move = 1 5.23851e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91086 | 0.91086 | 0.91086 | 0.0 | 68.49 Neigh | 0.23968 | 0.23968 | 0.23968 | 0.0 | 18.02 Comm | 0.05631 | 0.05631 | 0.05631 | 0.0 | 4.23 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.07 Other | | 0.1219 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 214 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919742 -2228.9965 -2228.9965 -36.270761 -3.9936926 -28.677308 -76.141283 -2228.9965 0 919800 -2228.9966 -2228.9966 -3.0743546 -6.8828369 -0.14255358 -2.1976734 -2228.9966 0 919900 -2228.9966 -2228.9966 -0.68468576 -0.65399196 0.11962633 -1.5196917 -2228.9966 0 919993 -2228.9966 -2228.9966 -0.097215734 -0.10983073 -0.074866258 -0.10695021 -2228.9966 0 Loop time of 0.477731 on 1 procs for 251 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.99654926 -2228.99656709 -2228.99656709 Force two-norm initial, final = 0.272334 0.000591789 Force max component initial, final = 0.251066 0.00036215 Final line search alpha, max atom move = 1 0.00036215 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31199 | 0.31199 | 0.31199 | 0.0 | 65.31 Neigh | 0.10356 | 0.10356 | 0.10356 | 0.0 | 21.68 Comm | 0.020443 | 0.020443 | 0.020443 | 0.0 | 4.28 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.06 Other | | 0.04141 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919993 -2229.21 -2229.21 -346.75526 193.15547 -316.73344 -916.68781 -2229.21 0 920000 -2229.212 -2229.212 -52.132915 -158.57461 -182.00684 184.1827 -2229.212 0 920100 -2229.213 -2229.213 -18.925791 -20.773092 -41.993718 5.9894358 -2229.213 0 920200 -2229.213 -2229.213 0.008286742 -11.109374 0.4194947 10.71474 -2229.213 0 920300 -2229.213 -2229.213 -1.4086375 -2.3086269 -1.6578751 -0.25941036 -2229.213 0 920400 -2229.213 -2229.213 -0.008864807 -0.063648919 0.024075964 0.012978534 -2229.213 0 920500 -2229.213 -2229.213 -0.0014354417 -0.018509234 0.0012457436 0.012957166 -2229.213 0 920552 -2229.213 -2229.213 -0.0015075492 -0.0044634497 0.0002073861 -0.00026658403 -2229.213 0 Loop time of 1.20641 on 1 procs for 559 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 = -2229.21002396 -2229.21304827 -2229.21304827 Force two-norm initial, final = 3.31686 1.52739e-05 Force max component initial, final = 3.02264 1.47162e-05 Final line search alpha, max atom move = 1 1.47162e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78853 | 0.78853 | 0.78853 | 0.0 | 65.36 Neigh | 0.28586 | 0.28586 | 0.28586 | 0.0 | 23.69 Comm | 0.043607 | 0.043607 | 0.043607 | 0.0 | 3.61 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.06 Other | | 0.08759 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 202 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920552 -2229.61 -2229.61 -593.75686 463.3291 -588.87579 -1655.7239 -2229.61 0 920600 -2229.6199 -2229.6199 -78.550797 -104.79194 51.044088 -181.90454 -2229.6199 0 920700 -2229.6204 -2229.6204 9.3757321 2.3880101 17.877224 7.8619618 -2229.6204 0 920800 -2229.6205 -2229.6205 1.1003927 1.2939336 1.6759865 0.33125815 -2229.6205 0 920900 -2229.6205 -2229.6205 0.44697046 0.51915534 0.79867762 0.023078426 -2229.6205 0 921000 -2229.6205 -2229.6205 -9.817262e-05 -0.020065845 0.0061350343 0.013636292 -2229.6205 0 921100 -2229.6205 -2229.6205 0.0020677691 0.0046824304 0.00012511706 0.0013957598 -2229.6205 0 921200 -2229.6205 -2229.6205 1.9974709e-05 0.00014798029 -0.00025558797 0.0001675318 -2229.6205 0 921265 -2229.6205 -2229.6205 -4.5406679e-06 3.6983424e-06 3.1550069e-06 -2.0475353e-05 -2229.6205 0 Loop time of 1.27503 on 1 procs for 713 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 = -2229.6099824 -2229.62045438 -2229.62045438 Force two-norm initial, final = 6.09782 1.61126e-07 Force max component initial, final = 5.4591 6.7511e-08 Final line search alpha, max atom move = 1 6.7511e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89011 | 0.89011 | 0.89011 | 0.0 | 69.81 Neigh | 0.23226 | 0.23226 | 0.23226 | 0.0 | 18.22 Comm | 0.050608 | 0.050608 | 0.050608 | 0.0 | 3.97 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.06 Other | | 0.1011 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 238 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921265 -2230.1811 -2230.1811 -882.83691 587.12234 -874.00536 -2361.6277 -2230.1811 0 921300 -2230.201 -2230.201 -26.33564 -4.3071846 -29.295439 -45.404298 -2230.201 0 921400 -2230.2024 -2230.2024 19.933055 12.419063 11.958106 35.421996 -2230.2024 0 921500 -2230.2025 -2230.2025 8.3444784 17.340389 7.041888 0.65115766 -2230.2025 0 921600 -2230.2025 -2230.2025 0.24647913 0.43789981 0.086449707 0.21508788 -2230.2025 0 921700 -2230.2025 -2230.2025 0.0088646775 0.73886296 -0.8305523 0.11828337 -2230.2025 0 921800 -2230.2025 -2230.2025 -0.050399286 0.062361431 -0.1082046 -0.10535469 -2230.2025 0 921900 -2230.2025 -2230.2025 0.0064205935 0.0063349333 -0.002788931 0.015715778 -2230.2025 0 922000 -2230.2025 -2230.2025 -0.0035734271 0.00050633371 -0.0043745957 -0.0068520193 -2230.2025 0 922100 -2230.2025 -2230.2025 -0.00020248033 -0.00066327835 0.00047325653 -0.00041741916 -2230.2025 0 922186 -2230.2025 -2230.2025 -5.7361972e-05 -0.00013021101 -0.00012166899 7.9794083e-05 -2230.2025 0 Loop time of 1.65389 on 1 procs for 921 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 = -2230.18107002 -2230.20245771 -2230.20245771 Force two-norm initial, final = 8.67338 6.55363e-07 Force max component initial, final = 7.78558 4.2916e-07 Final line search alpha, max atom move = 1 4.2916e-07 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1339 | 1.1339 | 1.1339 | 0.0 | 68.56 Neigh | 0.30463 | 0.30463 | 0.30463 | 0.0 | 18.42 Comm | 0.06744 | 0.06744 | 0.06744 | 0.0 | 4.08 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.06 Other | | 0.1466 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 290 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922186 -2230.891 -2230.891 -1058.5555 814.22764 -1133.9669 -2855.9274 -2230.891 0 922200 -2230.9176 -2230.9176 67.014447 -218.86037 319.63777 100.26594 -2230.9176 0 922300 -2230.9233 -2230.9233 -25.035858 -25.711575 -14.526034 -34.869964 -2230.9233 0 922400 -2230.9234 -2230.9234 -0.44022693 -3.3643029 -0.42373944 2.4673615 -2230.9234 0 922500 -2230.9234 -2230.9234 1.5257935 -0.70931687 -1.3028218 6.589519 -2230.9234 0 922572 -2230.9234 -2230.9234 -0.16783309 -0.19247997 -0.11686679 -0.19415251 -2230.9234 0 Loop time of 0.895241 on 1 procs for 386 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 = -2230.8910177 -2230.92337964 -2230.92337964 Force two-norm initial, final = 10.6604 0.00111467 Force max component initial, final = 9.41341 0.000639972 Final line search alpha, max atom move = 1 0.000639972 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47767 | 0.47767 | 0.47767 | 0.0 | 53.36 Neigh | 0.31254 | 0.31254 | 0.31254 | 0.0 | 34.91 Comm | 0.042097 | 0.042097 | 0.042097 | 0.0 | 4.70 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.06 Other | | 0.06231 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 305 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922572 -2231.6809 -2231.6809 -1177.7296 1024.9508 -1387.3923 -3170.7473 -2231.6809 0 922600 -2231.7168 -2231.7168 77.731036 136.58064 17.938842 78.673631 -2231.7168 0 922700 -2231.7204 -2231.7204 9.9798432 -37.950181 28.438722 39.450989 -2231.7204 0 922800 -2231.7206 -2231.7206 4.3623042 1.2148194 8.2824341 3.5896589 -2231.7206 0 922900 -2231.7206 -2231.7206 -4.7199564 0.15170334 -6.8317356 -7.4798369 -2231.7206 0 923000 -2231.7206 -2231.7206 0.081536881 3.3076243 -1.2696975 -1.7933162 -2231.7206 0 923076 -2231.7206 -2231.7206 -0.018873082 -0.045408441 -0.072181706 0.060970901 -2231.7206 0 Loop time of 1.27326 on 1 procs for 504 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 = -2231.68092285 -2231.72064936 -2231.72064936 Force two-norm initial, final = 12.0897 0.000645817 Force max component initial, final = 10.4488 0.000237831 Final line search alpha, max atom move = 1 0.000237831 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70095 | 0.70095 | 0.70095 | 0.0 | 55.05 Neigh | 0.42317 | 0.42317 | 0.42317 | 0.0 | 33.23 Comm | 0.051908 | 0.051908 | 0.051908 | 0.0 | 4.08 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.05 Other | | 0.09644 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 380 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923076 -2232.4518 -2232.4518 -1131.158 1249.4416 -1607.8555 -3035.0601 -2232.4518 0 923100 -2232.4841 -2232.4841 -47.602434 -100.3166 -55.339864 12.84916 -2232.4841 0 923200 -2232.4885 -2232.4885 -6.7578071 57.119183 -18.467968 -58.924636 -2232.4885 0 923300 -2232.4888 -2232.4888 10.243572 1.6567734 13.371121 15.702823 -2232.4888 0 923400 -2232.4888 -2232.4888 -7.0522128 -8.4634405 -5.4320894 -7.2611085 -2232.4888 0 923500 -2232.4889 -2232.4889 -0.61820949 -0.49334217 -0.70483496 -0.65645133 -2232.4889 0 923600 -2232.4889 -2232.4889 -0.5721797 -0.88502023 -1.1684246 0.33690573 -2232.4889 0 923700 -2232.4889 -2232.4889 -0.89758537 -0.87273251 -1.8709997 0.050976152 -2232.4889 0 923800 -2232.4889 -2232.4889 0.033502492 -0.054756049 0.0081989765 0.14706455 -2232.4889 0 923856 -2232.4889 -2232.4889 0.10354755 -0.040962518 0.13383913 0.21776602 -2232.4889 0 Loop time of 1.47084 on 1 procs for 780 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 = -2232.45175811 -2232.48885504 -2232.48885504 Force two-norm initial, final = 12.22 0.000854884 Force max component initial, final = 9.99927 0.000717492 Final line search alpha, max atom move = 1 0.000717492 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91505 | 0.91505 | 0.91505 | 0.0 | 62.21 Neigh | 0.36997 | 0.36997 | 0.36997 | 0.0 | 25.15 Comm | 0.06623 | 0.06623 | 0.06623 | 0.0 | 4.50 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.06 Other | | 0.1185 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 384 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923856 -2233.0442 -2233.0442 -834.58873 1503.1483 -1753.804 -2253.1105 -2233.0442 0 923900 -2233.0647 -2233.0647 208.63196 204.23647 281.06387 140.59554 -2233.0647 0 924000 -2233.0659 -2233.0659 -34.621411 -52.871097 -16.272442 -34.720693 -2233.0659 0 924100 -2233.0659 -2233.0659 -1.05361 -4.6916127 2.6122772 -1.0814946 -2233.0659 0 924200 -2233.066 -2233.066 1.6923539 -6.5871739 0.76864724 10.895588 -2233.066 0 924300 -2233.066 -2233.066 0.002228149 0.0048092612 0.01823251 -0.016357325 -2233.066 0 924346 -2233.066 -2233.066 -0.0020394729 0.025667686 -4.659551e-05 -0.031739509 -2233.066 0 Loop time of 1.06272 on 1 procs for 490 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 = -2233.04421652 -2233.06595167 -2233.06595167 Force two-norm initial, final = 10.7456 0.000155317 Force max component initial, final = 7.4214 0.00010455 Final line search alpha, max atom move = 1 0.00010455 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62828 | 0.62828 | 0.62828 | 0.0 | 59.12 Neigh | 0.31031 | 0.31031 | 0.31031 | 0.0 | 29.20 Comm | 0.044347 | 0.044347 | 0.044347 | 0.0 | 4.17 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.05 Other | | 0.07909 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 288 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924346 -2233.2498 -2233.2498 -268.55667 1729.5012 -1779.9747 -755.19653 -2233.2498 0 924400 -2233.2535 -2233.2535 -4.1298556 -2.2828053 -2.8620817 -7.2446799 -2233.2535 0 924500 -2233.2536 -2233.2536 1.1851877 -1.1047051 3.242307 1.4179611 -2233.2536 0 924600 -2233.2536 -2233.2536 -1.8802815 -3.3602017 0.74876764 -3.0294103 -2233.2536 0 924700 -2233.2536 -2233.2536 0.29821979 0.23923733 0.18887769 0.46654434 -2233.2536 0 924800 -2233.2536 -2233.2536 0.0027392138 0.0014604661 0.0047163197 0.0020408554 -2233.2536 0 924900 -2233.2536 -2233.2536 1.3500462e-05 2.0243322e-05 8.9058059e-06 1.1352257e-05 -2233.2536 0 925000 -2233.2536 -2233.2536 8.4723103e-09 1.813022e-08 7.056691e-09 2.3001999e-10 -2233.2536 0 925017 -2233.2536 -2233.2536 5.6379985e-09 2.2208337e-09 2.0658201e-08 -5.9650391e-09 -2233.2536 0 Loop time of 1.16915 on 1 procs for 671 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 = -2233.24984486 -2233.25359679 -2233.25359679 Force two-norm initial, final = 8.56013 1.16661e-10 Force max component initial, final = 5.86202 6.8047e-11 Final line search alpha, max atom move = 1 6.8047e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79946 | 0.79946 | 0.79946 | 0.0 | 68.38 Neigh | 0.19688 | 0.19688 | 0.19688 | 0.0 | 16.84 Comm | 0.04767 | 0.04767 | 0.04767 | 0.0 | 4.08 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.07 Other | | 0.1241 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 Neighbor list builds = 204 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925017 -2232.8707 -2232.8707 578.75827 1860.6062 -1646.5167 1522.1854 -2232.8707 0 925100 -2232.8807 -2232.8807 7.4172041 4.175136 9.1252289 8.9512476 -2232.8807 0 925200 -2232.8808 -2232.8808 1.6439036 2.7863426 0.67353959 1.4718285 -2232.8808 0 925300 -2232.8808 -2232.8808 9.5284206 9.3295676 8.8422333 10.413461 -2232.8808 0 925400 -2232.8808 -2232.8808 -0.54742549 0.78064473 -4.1675531 1.7446319 -2232.8808 0 925500 -2232.8808 -2232.8808 0.059266707 0.23137466 -0.035930476 -0.017644066 -2232.8808 0 925600 -2232.8808 -2232.8808 0.10000821 -0.0738619 0.38452715 -0.010640633 -2232.8808 0 925700 -2232.8808 -2232.8808 -0.0014104862 0.019105874 -0.024396131 0.0010587979 -2232.8808 0 925800 -2232.8808 -2232.8808 -1.8142341e-05 -0.00015119504 -0.00017828571 0.00027505373 -2232.8808 0 925900 -2232.8808 -2232.8808 -3.3658939e-07 1.3015726e-05 2.0858888e-05 -3.4884382e-05 -2232.8808 0 925965 -2232.8808 -2232.8808 2.0351999e-08 -4.4999445e-07 2.4798621e-07 2.6306424e-07 -2232.8808 0 Loop time of 1.83758 on 1 procs for 948 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 = -2232.87074481 -2232.88083462 -2232.88083462 Force two-norm initial, final = 9.65564 2.10221e-09 Force max component initial, final = 6.12725 1.48173e-09 Final line search alpha, max atom move = 1 1.48173e-09 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2059 | 1.2059 | 1.2059 | 0.0 | 65.62 Neigh | 0.40643 | 0.40643 | 0.40643 | 0.0 | 22.12 Comm | 0.06735 | 0.06735 | 0.06735 | 0.0 | 3.67 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.06 Other | | 0.1566 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48562 ave 48562 max 48562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48562 Ave neighs/atom = 418.638 Neighbor list builds = 280 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925965 -2231.8332 -2231.8332 1555.9647 1797.5614 -1372.2671 4242.5998 -2231.8332 0 926000 -2231.8922 -2231.8922 -742.98472 -1291.7959 -640.01997 -297.13831 -2231.8922 0 926100 -2231.8983 -2231.8983 12.037649 -19.848215 22.848237 33.112925 -2231.8983 0 926200 -2231.8984 -2231.8984 -7.0704376 -7.1125213 -13.523557 -0.57523462 -2231.8984 0 926300 -2231.8984 -2231.8984 -0.75129834 -1.0888326 -0.91012291 -0.25493955 -2231.8984 0 926400 -2231.8984 -2231.8984 -11.46134 -10.278926 -11.243652 -12.861442 -2231.8984 0 926500 -2231.8984 -2231.8984 -0.22964658 0.028642647 -0.34518792 -0.37239446 -2231.8984 0 926600 -2231.8984 -2231.8984 0.0062616154 -0.067786108 0.066197343 0.020373611 -2231.8984 0 926700 -2231.8984 -2231.8984 0.011585372 0.027204923 -0.019697413 0.027248604 -2231.8984 0 926800 -2231.8984 -2231.8984 0.010941235 -0.0040334507 0.062439952 -0.025582797 -2231.8984 0 926900 -2231.8984 -2231.8984 0.0030455011 -0.00045936038 0.0015658279 0.0080300357 -2231.8984 0 927000 -2231.8984 -2231.8984 0.0043063798 0.0065269809 0.00085467218 0.0055374864 -2231.8984 0 927100 -2231.8984 -2231.8984 7.6118394e-05 7.8751272e-05 7.1953557e-05 7.7650354e-05 -2231.8984 0 927199 -2231.8984 -2231.8984 2.0834797e-07 -7.3948112e-07 1.2102429e-06 1.5428211e-07 -2231.8984 0 Loop time of 2.17541 on 1 procs for 1234 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 = -2231.83320666 -2231.89838904 -2231.89838904 Force two-norm initial, final = 16.1143 4.94477e-09 Force max component initial, final = 13.973 3.98783e-09 Final line search alpha, max atom move = 1 3.98783e-09 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5137 | 1.5137 | 1.5137 | 0.0 | 69.58 Neigh | 0.37949 | 0.37949 | 0.37949 | 0.0 | 17.44 Comm | 0.095063 | 0.095063 | 0.095063 | 0.0 | 4.37 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.02 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.07 Other | | 0.1854 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 342 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927199 -2230.2633 -2230.2633 2464.4433 1558.14 -987.72085 6822.9108 -2230.2633 0 927200 -2230.2709 -2230.2709 -1415.8608 -1360.7695 -2120.5278 -766.28516 -2230.2709 0 927300 -2230.4158 -2230.4158 -19.952079 -6.2465395 -21.145089 -32.46461 -2230.4158 0 927400 -2230.4181 -2230.4181 1.7756625 3.7680771 0.56151182 0.99739849 -2230.4181 0 927500 -2230.4181 -2230.4181 -1.9616685 1.4138167 -4.4228386 -2.8759836 -2230.4181 0 927600 -2230.4181 -2230.4181 0.16654705 0.98259874 -2.8189233 2.3359657 -2230.4181 0 927700 -2230.4181 -2230.4181 0.29152135 0.56277761 0.58522882 -0.27344237 -2230.4181 0 927800 -2230.4181 -2230.4181 0.12545937 0.061178646 0.35731278 -0.042113303 -2230.4181 0 927900 -2230.4181 -2230.4181 0.57695694 0.59538803 0.18491494 0.95056785 -2230.4181 0 928000 -2230.4181 -2230.4181 -0.042436202 0.033573791 0.017206943 -0.17808934 -2230.4181 0 928100 -2230.4181 -2230.4181 -0.0041957622 -0.0058854836 -0.0049180442 -0.0017837588 -2230.4181 0 928200 -2230.4181 -2230.4181 0.019492345 0.020190098 0.039844247 -0.0015573117 -2230.4181 0 928299 -2230.4181 -2230.4181 7.3873321e-07 2.1009313e-05 9.2567079e-06 -2.8049821e-05 -2230.4181 0 Loop time of 1.95142 on 1 procs for 1100 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 = -2230.2633188 -2230.41811315 -2230.41811315 Force two-norm initial, final = 23.7611 1.61247e-06 Force max component initial, final = 22.4774 3.21715e-07 Final line search alpha, max atom move = 1 3.21715e-07 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2827 | 1.2827 | 1.2827 | 0.0 | 65.73 Neigh | 0.42444 | 0.42444 | 0.42444 | 0.0 | 21.75 Comm | 0.083394 | 0.083394 | 0.083394 | 0.0 | 4.27 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.07 Other | | 0.1594 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48514 ave 48514 max 48514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48514 Ave neighs/atom = 418.224 Neighbor list builds = 426 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928299 -2228.4146 -2228.4146 3041.721 1143.6976 -652.73478 8634.2003 -2228.4146 0 928300 -2228.4261 -2228.4261 -1706.8934 -1886.6756 -2380.0889 -853.91576 -2228.4261 0 928400 -2228.6453 -2228.6453 -33.570931 -14.948974 -30.802385 -54.961434 -2228.6453 0 928500 -2228.6469 -2228.6469 -9.3471118 -13.944172 -1.8979662 -12.199197 -2228.6469 0 928600 -2228.6471 -2228.6471 -2.2966297 -2.8111608 -6.7032901 2.6245619 -2228.6471 0 928700 -2228.6471 -2228.6471 -0.37080487 -1.6443097 -0.033208537 0.56510363 -2228.6471 0 928800 -2228.6471 -2228.6471 0.73485376 1.0295734 0.22667815 0.94830973 -2228.6471 0 928900 -2228.6471 -2228.6471 0.085181588 0.0064132128 0.26367734 -0.014545789 -2228.6471 0 929000 -2228.6471 -2228.6471 0.0099887131 0.17441628 0.10185019 -0.24630033 -2228.6471 0 929100 -2228.6471 -2228.6471 -0.80305117 -0.42801915 -0.67101794 -1.3101164 -2228.6471 0 929200 -2228.6471 -2228.6471 -0.067214874 0.15309217 -0.068061548 -0.28667525 -2228.6471 0 929300 -2228.6471 -2228.6471 -0.077223855 -0.30118124 0.051862764 0.017646916 -2228.6471 0 929400 -2228.6471 -2228.6471 -0.078137596 0.12806071 -0.032352123 -0.33012137 -2228.6471 0 929500 -2228.6471 -2228.6471 -0.0029597709 -0.0094423108 0.0037464498 -0.0031834517 -2228.6471 0 929533 -2228.6471 -2228.6471 0.00048485341 0.00071047124 0.00045023229 0.0002938567 -2228.6471 0 Loop time of 2.16758 on 1 procs for 1234 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 = -2228.41457992 -2228.64708148 -2228.64708148 Force two-norm initial, final = 29.3815 3.53719e-06 Force max component initial, final = 28.457 2.3431e-06 Final line search alpha, max atom move = 1 2.3431e-06 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.477 | 1.477 | 1.477 | 0.0 | 68.14 Neigh | 0.41283 | 0.41283 | 0.41283 | 0.0 | 19.05 Comm | 0.090347 | 0.090347 | 0.090347 | 0.0 | 4.17 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.02 Modify | 0.0015645 | 0.0015645 | 0.0015645 | 0.0 | 0.07 Other | | 0.1855 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 406 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929533 -2226.5218 -2226.5218 3227.8469 717.61419 -395.05522 9360.9818 -2226.5218 0 929600 -2226.7817 -2226.7817 68.414561 -267.16097 500.00464 -27.59999 -2226.7817 0 929700 -2226.7879 -2226.7879 44.041516 4.2323039 16.876679 111.01556 -2226.7879 0 929800 -2226.7881 -2226.7881 2.7927159 0.10431716 7.8565654 0.41726518 -2226.7881 0 929900 -2226.7882 -2226.7882 -0.066919329 0.03407331 -1.3409029 1.1060716 -2226.7882 0 930000 -2226.7882 -2226.7882 0.0074710231 0.32204077 -0.19563812 -0.10398958 -2226.7882 0 930100 -2226.7882 -2226.7882 0.020456907 -0.20962254 -0.028878794 0.29987205 -2226.7882 0 930200 -2226.7882 -2226.7882 -0.092955476 -0.16747278 0.010253881 -0.12164753 -2226.7882 0 930232 -2226.7882 -2226.7882 -0.084815156 -0.076949581 -0.10650544 -0.070990448 -2226.7882 0 Loop time of 1.38491 on 1 procs for 699 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 = -2226.52177643 -2226.78815516 -2226.78815516 Force two-norm initial, final = 31.6287 0.000562118 Force max component initial, final = 30.8696 0.00035143 Final line search alpha, max atom move = 1 0.00035143 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82439 | 0.82439 | 0.82439 | 0.0 | 59.53 Neigh | 0.39425 | 0.39425 | 0.39425 | 0.0 | 28.47 Comm | 0.060965 | 0.060965 | 0.060965 | 0.0 | 4.40 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.06 Other | | 0.1043 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 371 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930232 -2224.7283 -2224.7283 3123.3236 258.43945 -214.65511 9326.1864 -2224.7283 0 930300 -2224.978 -2224.978 617.60935 870.20986 330.41045 652.20776 -2224.978 0 930400 -2224.9883 -2224.9883 -5.0167592 -4.3683597 4.6230838 -15.305002 -2224.9883 0 930500 -2224.9886 -2224.9886 -25.714403 -12.68001 -9.6097561 -54.853443 -2224.9886 0 930600 -2224.9886 -2224.9886 0.10943721 -0.26365791 -0.32463538 0.9166049 -2224.9886 0 930700 -2224.9886 -2224.9886 -0.82558151 0.82036122 -0.85560881 -2.4414969 -2224.9886 0 930800 -2224.9886 -2224.9886 2.287118 0.1704546 4.9597042 1.7311953 -2224.9886 0 930900 -2224.9886 -2224.9886 0.69931888 2.6736649 -1.3264018 0.75069362 -2224.9886 0 931000 -2224.9886 -2224.9886 -0.036030078 0.1989923 -0.20558668 -0.10149585 -2224.9886 0 931100 -2224.9886 -2224.9886 -0.0037087554 -0.0028108272 -0.0085802325 0.00026479348 -2224.9886 0 931200 -2224.9886 -2224.9886 0.00037143363 -0.0025883982 0.0042685292 -0.00056583009 -2224.9886 0 931300 -2224.9886 -2224.9886 2.6852527e-05 -0.0011361612 -0.0010863475 0.0023030663 -2224.9886 0 931320 -2224.9886 -2224.9886 -9.7185795e-05 0.00050906793 0.00049131153 -0.0012919369 -2224.9886 0 Loop time of 2.37408 on 1 procs for 1088 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 = -2224.72830624 -2224.98864541 -2224.98864541 Force two-norm initial, final = 31.4187 4.88585e-06 Force max component initial, final = 30.7737 4.26273e-06 Final line search alpha, max atom move = 1 4.26273e-06 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5628 | 1.5628 | 1.5628 | 0.0 | 65.83 Neigh | 0.46955 | 0.46955 | 0.46955 | 0.0 | 19.78 Comm | 0.088528 | 0.088528 | 0.088528 | 0.0 | 3.73 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 0.06 Other | | 0.2516 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 464 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931320 -2223.1047 -2223.1047 2915.3872 14.477856 -93.318762 8825.0025 -2223.1047 0 931400 -2223.3305 -2223.3305 -348.30377 -828.48004 -98.057011 -118.37427 -2223.3305 0 931500 -2223.3336 -2223.3336 46.462492 -16.469807 102.22208 53.635203 -2223.3336 0 931600 -2223.3337 -2223.3337 4.1194519 10.249746 2.7060477 -0.59743832 -2223.3337 0 931700 -2223.3338 -2223.3338 0.70143323 -4.4001907 5.9556619 0.54882848 -2223.3338 0 931800 -2223.3338 -2223.3338 0.90363327 0.96637838 -0.23486434 1.9793858 -2223.3338 0 931900 -2223.3338 -2223.3338 -0.24162877 -0.22780574 -0.28741934 -0.20966122 -2223.3338 0 932000 -2223.3338 -2223.3338 -0.063673229 -0.090804129 -0.02835889 -0.071856669 -2223.3338 0 932100 -2223.3338 -2223.3338 -0.00061318275 0.012495543 0.00047450045 -0.014809592 -2223.3338 0 932200 -2223.3338 -2223.3338 0.0042812064 0.031882643 0.011919404 -0.030958428 -2223.3338 0 932300 -2223.3338 -2223.3338 -0.00051332924 -0.0044917022 -0.011856187 0.014807902 -2223.3338 0 932400 -2223.3338 -2223.3338 0.0015440851 0.0087275779 0.0065603952 -0.010655718 -2223.3338 0 932500 -2223.3338 -2223.3338 1.1537673e-06 9.4376729e-05 -3.515008e-05 -5.5765347e-05 -2223.3338 0 932551 -2223.3338 -2223.3338 -1.1380215e-07 -2.2856103e-07 -1.6814701e-08 -9.6030721e-08 -2223.3338 0 Loop time of 2.9481 on 1 procs for 1231 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 = -2223.10473837 -2223.33377361 -2223.33377361 Force two-norm initial, final = 29.7108 1.40906e-08 Force max component initial, final = 29.1383 3.02592e-09 Final line search alpha, max atom move = 1 3.02592e-09 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.034 | 2.034 | 2.034 | 0.0 | 68.99 Neigh | 0.5334 | 0.5334 | 0.5334 | 0.0 | 18.09 Comm | 0.14459 | 0.14459 | 0.14459 | 0.0 | 4.90 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.01 Modify | 0.0015724 | 0.0015724 | 0.0015724 | 0.0 | 0.05 Other | | 0.2342 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 366 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932551 -2221.6752 -2221.6752 2617.6973 -151.7142 -26.85339 8031.6594 -2221.6752 0 932600 -2221.8512 -2221.8512 237.87729 626.08732 -127.01605 214.56059 -2221.8512 0 932700 -2221.8634 -2221.8634 -9.2321803 -17.312598 -27.453118 17.069175 -2221.8634 0 932800 -2221.8638 -2221.8638 -3.3575542 -2.4499565 -5.2909249 -2.3317812 -2221.8638 0 932900 -2221.8638 -2221.8638 -0.099871637 -0.045035133 -0.8209556 0.56637582 -2221.8638 0 933000 -2221.8638 -2221.8638 0.024872226 0.079091025 0.044803694 -0.04927804 -2221.8638 0 933100 -2221.8638 -2221.8638 -0.18586431 0.044075593 -0.39418993 -0.20747861 -2221.8638 0 933165 -2221.8638 -2221.8638 0.040809027 0.048401503 0.047506824 0.026518755 -2221.8638 0 Loop time of 1.37906 on 1 procs for 614 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 = -2221.67520832 -2221.863809 -2221.863809 Force two-norm initial, final = 27.0406 0.000388449 Force max component initial, final = 26.5349 0.000160013 Final line search alpha, max atom move = 1 0.000160013 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8018 | 0.8018 | 0.8018 | 0.0 | 58.14 Neigh | 0.39577 | 0.39577 | 0.39577 | 0.0 | 28.70 Comm | 0.069267 | 0.069267 | 0.069267 | 0.0 | 5.02 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.05 Other | | 0.1113 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 344 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933165 -2221.7519 -2221.7519 178.46023 42.562832 -65.81397 558.63183 -2221.7519 0 933200 -2221.7529 -2221.7529 4.4035383 91.012762 -22.837987 -54.96416 -2221.7529 0 933300 -2221.7529 -2221.7529 5.8266408 16.652792 0.066446971 0.76068386 -2221.7529 0 933400 -2221.7529 -2221.7529 1.4097313 1.4908386 0.39388527 2.34447 -2221.7529 0 933500 -2221.7529 -2221.7529 0.31388621 0.4411808 0.11313789 0.38733993 -2221.7529 0 933600 -2221.7529 -2221.7529 -0.1056203 -0.24051303 0.24326573 -0.3196136 -2221.7529 0 933700 -2221.7529 -2221.7529 -0.040986267 0.066463538 0.0043775675 -0.19379991 -2221.7529 0 933800 -2221.7529 -2221.7529 -0.030514157 0.11099126 -0.12878163 -0.073752095 -2221.7529 0 933900 -2221.7529 -2221.7529 0.00049779958 0.004259139 -0.0040319075 0.0012661673 -2221.7529 0 934000 -2221.7529 -2221.7529 0.00046149617 0.00039900243 9.9482778e-05 0.00088600331 -2221.7529 0 934083 -2221.7529 -2221.7529 -0.00012370292 -0.00012775808 -0.0001329102 -0.00011044047 -2221.7529 0 Loop time of 1.59461 on 1 procs for 918 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 = -2221.75189834 -2221.75293468 -2221.75293468 Force two-norm initial, final = 1.89841 9.26374e-07 Force max component initial, final = 1.84666 4.39379e-07 Final line search alpha, max atom move = 1 4.39379e-07 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1965 | 1.1965 | 1.1965 | 0.0 | 75.03 Neigh | 0.19194 | 0.19194 | 0.19194 | 0.0 | 12.04 Comm | 0.058454 | 0.058454 | 0.058454 | 0.0 | 3.67 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.07 Other | | 0.1464 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 198 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934083 -2220.3372 -2220.3372 2275.8754 -251.97143 -7.8757325 7087.4735 -2220.3372 0 934100 -2220.4633 -2220.4633 -505.31131 -897.911 -972.94376 354.92081 -2220.4633 0 934200 -2220.4822 -2220.4822 9.8873853 -165.23611 100.58698 94.311294 -2220.4822 0 934300 -2220.4837 -2220.4837 -4.5327146 -12.175846 -0.87104471 -0.55125349 -2220.4837 0 934400 -2220.4837 -2220.4837 3.2302049 -0.46957746 12.374236 -2.2140441 -2220.4837 0 934500 -2220.4837 -2220.4837 0.083930789 -0.10419745 0.29507944 0.060910374 -2220.4837 0 934600 -2220.4837 -2220.4837 -0.036337642 -0.094989644 -0.077344389 0.063321106 -2220.4837 0 934700 -2220.4837 -2220.4837 -0.12148125 -0.20053824 -0.16393839 3.2875963e-05 -2220.4837 0 934800 -2220.4837 -2220.4837 0.1812241 0.20379691 0.17667818 0.16319721 -2220.4837 0 934818 -2220.4837 -2220.4837 0.0075415669 -0.043724649 0.0626977 0.0036516499 -2220.4837 0 Loop time of 1.40488 on 1 procs for 735 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 = -2220.33723766 -2220.48370904 -2220.48370904 Force two-norm initial, final = 23.8714 0.00026392 Force max component initial, final = 23.4299 0.000207363 Final line search alpha, max atom move = 1 0.000207363 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89979 | 0.89979 | 0.89979 | 0.0 | 64.05 Neigh | 0.32504 | 0.32504 | 0.32504 | 0.0 | 23.14 Comm | 0.055219 | 0.055219 | 0.055219 | 0.0 | 3.93 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.06 Other | | 0.1237 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 310 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934818 -2219.3051 -2219.3051 1905.5102 -325.41047 12.057762 6029.8833 -2219.3051 0 934900 -2219.4099 -2219.4099 -127.07316 -97.845097 -85.787584 -197.58679 -2219.4099 0 935000 -2219.4123 -2219.4123 9.6394152 1.7768478 28.09619 -0.95479252 -2219.4123 0 935100 -2219.4124 -2219.4124 -5.4576873 -2.3336536 -16.693467 2.6540593 -2219.4124 0 935200 -2219.4124 -2219.4124 -5.7432997 -2.0347081 -14.814104 -0.38108665 -2219.4124 0 935300 -2219.4124 -2219.4124 -0.32887293 -0.017630605 -0.83733981 -0.13164837 -2219.4124 0 935400 -2219.4124 -2219.4124 0.13215251 0.0093798496 0.33578646 0.05129123 -2219.4124 0 935500 -2219.4124 -2219.4124 0.20210932 0.57134585 0.34004495 -0.30506284 -2219.4124 0 935600 -2219.4124 -2219.4124 -0.0058314379 -0.015836025 0.0047377187 -0.0063960073 -2219.4124 0 935700 -2219.4124 -2219.4124 -0.0036771216 -0.0024527433 -0.0092057178 0.00062709619 -2219.4124 0 935800 -2219.4124 -2219.4124 -0.00019635187 -0.00025133137 -0.00017368034 -0.0001640439 -2219.4124 0 935900 -2219.4124 -2219.4124 -7.3166782e-07 -6.9614575e-06 3.5610166e-05 -3.0843712e-05 -2219.4124 0 936000 -2219.4124 -2219.4124 3.8341198e-08 1.6487329e-07 1.3267135e-07 -1.8252105e-07 -2219.4124 0 936002 -2219.4124 -2219.4124 5.601967e-09 3.6979191e-08 -3.3236858e-08 1.3063568e-08 -2219.4124 0 Loop time of 2.69138 on 1 procs for 1184 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 = -2219.30510011 -2219.41242334 -2219.41242334 Force two-norm initial, final = 20.3289 2.10127e-10 Force max component initial, final = 19.944 1.22371e-10 Final line search alpha, max atom move = 1 1.22371e-10 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8438 | 1.8438 | 1.8438 | 0.0 | 68.51 Neigh | 0.52705 | 0.52705 | 0.52705 | 0.0 | 19.58 Comm | 0.1175 | 0.1175 | 0.1175 | 0.0 | 4.37 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Modify | 0.0015087 | 0.0015087 | 0.0015087 | 0.0 | 0.06 Other | | 0.2013 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 430 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936002 -2218.4556 -2218.4556 1548.5272 -354.47256 7.217522 4992.8368 -2218.4556 0 936100 -2218.5291 -2218.5291 -54.401687 -104.00775 27.644578 -86.841884 -2218.5291 0 936200 -2218.53 -2218.53 -6.8016037 41.445012 4.2987427 -66.148566 -2218.53 0 936300 -2218.53 -2218.53 -1.3865977 -6.64239 -0.70795062 3.1905476 -2218.53 0 936400 -2218.53 -2218.53 -0.19254871 10.18854 -15.148208 4.382022 -2218.53 0 936500 -2218.53 -2218.53 -0.19260924 0.2420531 0.25441518 -1.074296 -2218.53 0 936600 -2218.53 -2218.53 0.063981723 -0.10277995 0.090070676 0.20465445 -2218.53 0 936700 -2218.53 -2218.53 -0.020246086 0.016572177 -0.088499567 0.011189131 -2218.53 0 936800 -2218.53 -2218.53 7.1410809e-05 -0.0003797084 0.0022622113 -0.0016682705 -2218.53 0 936900 -2218.53 -2218.53 -0.0020866254 -0.00033397142 -0.0026861317 -0.0032397731 -2218.53 0 937000 -2218.53 -2218.53 0.00033561645 -8.8268229e-05 0.0014635078 -0.00036839024 -2218.53 0 937052 -2218.53 -2218.53 -0.00046794718 -0.00031054806 -0.00044206281 -0.00065123066 -2218.53 0 Loop time of 1.92943 on 1 procs for 1050 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 = -2218.45557346 -2218.53003998 -2218.53003998 Force two-norm initial, final = 16.8516 3.1448e-06 Force max component initial, final = 16.5214 2.15493e-06 Final line search alpha, max atom move = 1 2.15493e-06 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3386 | 1.3386 | 1.3386 | 0.0 | 69.38 Neigh | 0.33801 | 0.33801 | 0.33801 | 0.0 | 17.52 Comm | 0.076832 | 0.076832 | 0.076832 | 0.0 | 3.98 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.06 Other | | 0.1745 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 352 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937052 -2217.779 -2217.779 1236.0586 -319.291 33.932975 3993.5338 -2217.779 0 937100 -2217.8257 -2217.8257 -30.304409 -41.954747 -38.83334 -10.12514 -2217.8257 0 937200 -2217.8271 -2217.8271 -5.2111885 -3.2846349 -6.3907645 -5.9581662 -2217.8271 0 937300 -2217.8272 -2217.8272 -4.3079844 -10.212727 -8.4387381 5.7275121 -2217.8272 0 937400 -2217.8272 -2217.8272 4.7453298 -3.2003544 8.3363369 9.100007 -2217.8272 0 937500 -2217.8272 -2217.8272 0.7348631 0.94222563 0.30973548 0.95262819 -2217.8272 0 937600 -2217.8272 -2217.8272 -0.52346231 -0.44214535 -0.52725809 -0.6009835 -2217.8272 0 937700 -2217.8272 -2217.8272 -0.13700435 0.055032221 0.014491541 -0.48053681 -2217.8272 0 937800 -2217.8272 -2217.8272 -0.12735379 -0.19336571 -0.14459674 -0.044098917 -2217.8272 0 937900 -2217.8272 -2217.8272 0.19176363 0.36093122 0.025904076 0.18845559 -2217.8272 0 937977 -2217.8272 -2217.8272 0.027655425 0.020170549 0.007882354 0.054913371 -2217.8272 0 Loop time of 1.61973 on 1 procs for 925 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 = -2217.77896743 -2217.82723738 -2217.82723738 Force two-norm initial, final = 13.489 0.000209592 Force max component initial, final = 13.2197 0.000181779 Final line search alpha, max atom move = 1 0.000181779 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1031 | 1.1031 | 1.1031 | 0.0 | 68.10 Neigh | 0.31024 | 0.31024 | 0.31024 | 0.0 | 19.15 Comm | 0.068284 | 0.068284 | 0.068284 | 0.0 | 4.22 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0014477 | 0.0014477 | 0.0014477 | 0.0 | 0.09 Other | | 0.1364 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 303 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937977 -2217.2655 -2217.2655 941.95135 -237.91831 27.519732 3036.2526 -2217.2655 0 938000 -2217.2911 -2217.2911 -108.15381 -186.53837 -94.80552 -43.117549 -2217.2911 0 938100 -2217.2936 -2217.2936 4.6701513 -71.035051 22.536334 62.509171 -2217.2936 0 938200 -2217.2937 -2217.2937 -0.13679673 5.7399466 2.3439374 -8.4942742 -2217.2937 0 938300 -2217.2937 -2217.2937 0.94815553 1.628199 0.53627469 0.67999287 -2217.2937 0 938400 -2217.2937 -2217.2937 0.74332224 0.51589223 2.0073462 -0.2932717 -2217.2937 0 938500 -2217.2937 -2217.2937 -3.5145718 -2.13996 -7.2769756 -1.1267797 -2217.2937 0 938600 -2217.2937 -2217.2937 -0.11554726 -0.24674969 -0.082580321 -0.017311759 -2217.2937 0 938700 -2217.2937 -2217.2937 -0.0098924095 -0.40483177 0.37577346 -0.00061892536 -2217.2937 0 938740 -2217.2937 -2217.2937 0.034332715 0.10627747 -0.0005464979 -0.0027328228 -2217.2937 0 Loop time of 1.46712 on 1 procs for 763 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 = -2217.26548423 -2217.29373517 -2217.29373517 Force two-norm initial, final = 10.2545 0.000357454 Force max component initial, final = 10.0539 0.000352009 Final line search alpha, max atom move = 1 0.000352009 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89548 | 0.89548 | 0.89548 | 0.0 | 61.04 Neigh | 0.38475 | 0.38475 | 0.38475 | 0.0 | 26.22 Comm | 0.068221 | 0.068221 | 0.068221 | 0.0 | 4.65 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.08 Other | | 0.1173 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 390 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938740 -2216.9077 -2216.9077 625.92743 -205.94987 2.046489 2081.6857 -2216.9077 0 938800 -2216.9207 -2216.9207 -21.647888 -37.699037 -20.665348 -6.5792801 -2216.9207 0 938900 -2216.9214 -2216.9214 14.223478 -7.7456156 13.645741 36.770308 -2216.9214 0 939000 -2216.9214 -2216.9214 -0.52993815 -0.66554988 -0.85935727 -0.064907287 -2216.9214 0 939100 -2216.9214 -2216.9214 0.17733128 1.5798271 -0.55173082 -0.4961025 -2216.9214 0 939200 -2216.9214 -2216.9214 -0.077456551 -0.082416494 -0.045963473 -0.10398969 -2216.9214 0 939300 -2216.9214 -2216.9214 0.031696691 0.019982827 0.047801527 0.02730572 -2216.9214 0 939400 -2216.9214 -2216.9214 0.0037300603 -0.01053432 0.012582939 0.009141562 -2216.9214 0 939404 -2216.9214 -2216.9214 -0.00082747088 -0.00473415 0.0034323465 -0.0011806092 -2216.9214 0 Loop time of 1.15895 on 1 procs for 664 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 = -2216.907739 -2216.9214263 -2216.9214263 Force two-norm initial, final = 7.04541 3.40917e-05 Force max component initial, final = 6.89476 1.56828e-05 Final line search alpha, max atom move = 1 1.56828e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75855 | 0.75855 | 0.75855 | 0.0 | 65.45 Neigh | 0.25242 | 0.25242 | 0.25242 | 0.0 | 21.78 Comm | 0.050232 | 0.050232 | 0.050232 | 0.0 | 4.33 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.07 Other | | 0.09673 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 260 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939404 -2216.7015 -2216.7015 355.73117 -110.39324 -7.2311972 1184.818 -2216.7015 0 939500 -2216.706 -2216.706 -1.2530343 -16.251544 1.7952544 10.697187 -2216.706 0 939600 -2216.7061 -2216.7061 -0.25430896 -0.32428773 -0.22806604 -0.21057312 -2216.7061 0 939700 -2216.7061 -2216.7061 -0.95601273 -0.18529195 -1.5693573 -1.1133889 -2216.7061 0 939800 -2216.7061 -2216.7061 -0.26826676 -0.2370368 0.38713059 -0.95489405 -2216.7061 0 939900 -2216.7061 -2216.7061 -0.19999146 -0.12864438 -0.23017098 -0.24115901 -2216.7061 0 940000 -2216.7061 -2216.7061 -0.12433137 -0.10176081 -0.091161622 -0.18007168 -2216.7061 0 940100 -2216.7061 -2216.7061 -0.1152569 -0.16366267 -0.16090895 -0.021199067 -2216.7061 0 940200 -2216.7061 -2216.7061 -0.023403255 0.058003043 -0.02221273 -0.10600008 -2216.7061 0 940274 -2216.7061 -2216.7061 -0.0040380201 0.0037619689 0.003828214 -0.019704243 -2216.7061 0 Loop time of 1.46163 on 1 procs for 870 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 = -2216.70148133 -2216.70606649 -2216.70606649 Force two-norm initial, final = 4.00976 6.93161e-05 Force max component initial, final = 3.9249 6.52735e-05 Final line search alpha, max atom move = 1 6.52735e-05 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0366 | 1.0366 | 1.0366 | 0.0 | 70.92 Neigh | 0.22923 | 0.22923 | 0.22923 | 0.0 | 15.68 Comm | 0.060866 | 0.060866 | 0.060866 | 0.0 | 4.16 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.07 Other | | 0.1337 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 224 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940274 -2216.6427 -2216.6427 118.91529 5.6934807 -10.195628 361.24801 -2216.6427 0 940300 -2216.643 -2216.643 39.082017 84.027349 13.727547 19.491154 -2216.643 0 940400 -2216.6431 -2216.6431 12.851953 5.7291757 10.563365 22.263319 -2216.6431 0 940500 -2216.6431 -2216.6431 -0.37541608 0.091416249 -0.72679941 -0.49086506 -2216.6431 0 940600 -2216.6431 -2216.6431 -0.46477815 0.28011832 -0.93278431 -0.74166845 -2216.6431 0 940700 -2216.6431 -2216.6431 -0.0023275849 -0.0052489447 0.0016275081 -0.0033613182 -2216.6431 0 940800 -2216.6431 -2216.6431 -9.6551982e-06 -1.4856263e-05 -3.9552127e-06 -1.0154119e-05 -2216.6431 0 940900 -2216.6431 -2216.6431 2.504997e-07 4.2056934e-07 8.882589e-08 2.4210385e-07 -2216.6431 0 940921 -2216.6431 -2216.6431 -1.085821e-07 -1.2867851e-07 -6.7646945e-08 -1.2942086e-07 -2216.6431 0 Loop time of 1.05689 on 1 procs for 647 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.64268729 -2216.64309971 -2216.64309971 Force two-norm initial, final = 1.21659 7.44948e-10 Force max component initial, final = 1.19681 4.2877e-10 Final line search alpha, max atom move = 1 4.2877e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74205 | 0.74205 | 0.74205 | 0.0 | 70.21 Neigh | 0.17539 | 0.17539 | 0.17539 | 0.0 | 16.60 Comm | 0.044948 | 0.044948 | 0.044948 | 0.0 | 4.25 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.08 Other | | 0.0935 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 170 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940921 -2216.73 -2216.73 -147.75597 41.585324 -2.3221376 -482.53109 -2216.73 0 941000 -2216.7307 -2216.7307 -67.898619 -48.004652 -64.64362 -91.047586 -2216.7307 0 941100 -2216.7307 -2216.7307 0.99646107 2.3202652 1.6800638 -1.0109459 -2216.7307 0 941200 -2216.7307 -2216.7307 0.22408366 0.67074722 0.13097428 -0.12947051 -2216.7307 0 941300 -2216.7307 -2216.7307 0.006059785 0.059592021 0.066570718 -0.10798338 -2216.7307 0 941400 -2216.7307 -2216.7307 -0.018309558 -0.03085957 0.012962827 -0.03703193 -2216.7307 0 941500 -2216.7307 -2216.7307 -0.019185896 0.089733999 0.032923279 -0.18021496 -2216.7307 0 941600 -2216.7307 -2216.7307 -0.048301484 -0.04765737 -0.016737408 -0.080509673 -2216.7307 0 941700 -2216.7307 -2216.7307 8.0816386e-05 -8.074952e-05 9.8540153e-05 0.00022465852 -2216.7307 0 941800 -2216.7307 -2216.7307 3.3854524e-05 4.1524278e-05 -4.7104113e-05 0.00010714341 -2216.7307 0 941900 -2216.7307 -2216.7307 4.3544286e-06 3.0933148e-06 5.7448102e-06 4.2251608e-06 -2216.7307 0 941941 -2216.7307 -2216.7307 -1.0549644e-05 -1.1471132e-05 -1.9033569e-05 -1.1442293e-06 -2216.7307 0 Loop time of 1.54817 on 1 procs for 1020 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 = -2216.72997159 -2216.73073516 -2216.73073516 Force two-norm initial, final = 1.63087 7.47148e-08 Force max component initial, final = 1.59867 6.30575e-08 Final line search alpha, max atom move = 1 6.30575e-08 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.179 | 1.179 | 1.179 | 0.0 | 76.15 Neigh | 0.15677 | 0.15677 | 0.15677 | 0.0 | 10.13 Comm | 0.062325 | 0.062325 | 0.062325 | 0.0 | 4.03 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.07 Other | | 0.1487 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 160 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941941 -2216.9645 -2216.9645 -398.25337 111.76377 -23.611146 -1282.9127 -2216.9645 0 942000 -2216.9699 -2216.9699 -29.321112 10.779498 -41.575907 -57.166927 -2216.9699 0 942100 -2216.9701 -2216.9701 -10.37354 19.618117 -29.229091 -21.509646 -2216.9701 0 942200 -2216.9701 -2216.9701 0.40343448 0.16631396 0.62354546 0.42044401 -2216.9701 0 942300 -2216.9701 -2216.9701 0.0078133441 0.0024326449 0.014709736 0.0062976517 -2216.9701 0 942365 -2216.9701 -2216.9701 -0.091341093 -0.16928443 -0.04067809 -0.064060757 -2216.9701 0 Loop time of 0.80857 on 1 procs for 424 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 = -2216.96450162 -2216.97010565 -2216.97010565 Force two-norm initial, final = 4.33872 0.000618343 Force max component initial, final = 4.25022 0.000560764 Final line search alpha, max atom move = 1 0.000560764 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5008 | 0.5008 | 0.5008 | 0.0 | 61.94 Neigh | 0.20587 | 0.20587 | 0.20587 | 0.0 | 25.46 Comm | 0.03564 | 0.03564 | 0.03564 | 0.0 | 4.41 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.06 Other | | 0.06561 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 212 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942365 -2217.352 -2217.352 -631.11247 178.80828 3.7410443 -2075.8867 -2217.352 0 942400 -2217.3654 -2217.3654 -355.20757 -46.562721 -232.99857 -786.06142 -2217.3654 0 942500 -2217.3668 -2217.3668 3.8468352 -0.73022318 8.1404035 4.1303252 -2217.3668 0 942600 -2217.3669 -2217.3669 0.40575709 0.27312274 0.82990358 0.11424497 -2217.3669 0 942700 -2217.3669 -2217.3669 -0.37563898 -0.25817141 -0.98372195 0.11497643 -2217.3669 0 942800 -2217.3669 -2217.3669 0.070361749 -0.020452838 0.27986195 -0.048323864 -2217.3669 0 942900 -2217.3669 -2217.3669 -0.007535193 -0.0020550866 0.0014695503 -0.022020043 -2217.3669 0 942909 -2217.3669 -2217.3669 -0.023600313 -0.022858228 -0.023432368 -0.024510343 -2217.3669 0 Loop time of 0.965628 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.35197151 -2217.36687736 -2217.36687736 Force two-norm initial, final = 7.01813 0.000139523 Force max component initial, final = 6.87654 8.11921e-05 Final line search alpha, max atom move = 1 8.11921e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61692 | 0.61692 | 0.61692 | 0.0 | 63.89 Neigh | 0.22692 | 0.22692 | 0.22692 | 0.0 | 23.50 Comm | 0.042763 | 0.042763 | 0.042763 | 0.0 | 4.43 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.07 Other | | 0.07823 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 236 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942909 -2217.8973 -2217.8973 -911.96581 212.53325 -48.85673 -2899.574 -2217.8973 0 943000 -2217.9261 -2217.9261 57.658192 75.146453 1.8176977 96.010424 -2217.9261 0 943100 -2217.9265 -2217.9265 -2.2324725 -14.25197 16.370269 -8.815717 -2217.9265 0 943200 -2217.9265 -2217.9265 -1.787329 0.81950242 -3.7560148 -2.4254747 -2217.9265 0 943300 -2217.9265 -2217.9265 0.081382607 0.20614391 -0.050934834 0.088938749 -2217.9265 0 943400 -2217.9265 -2217.9265 -0.1944117 0.38821577 -0.35954027 -0.61191062 -2217.9265 0 943497 -2217.9265 -2217.9265 0.0011129228 0.0049528518 -0.0016250953 1.1012063e-05 -2217.9265 0 Loop time of 1.12671 on 1 procs for 588 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 = -2217.89731733 -2217.92649533 -2217.92649533 Force two-norm initial, final = 9.79019 2.17218e-05 Force max component initial, final = 9.60335 1.63992e-05 Final line search alpha, max atom move = 1 1.63992e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68574 | 0.68574 | 0.68574 | 0.0 | 60.86 Neigh | 0.30197 | 0.30197 | 0.30197 | 0.0 | 26.80 Comm | 0.05041 | 0.05041 | 0.05041 | 0.0 | 4.47 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.06 Other | | 0.08769 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 316 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943497 -2218.6085 -2218.6085 -1139.9034 271.36693 -25.338141 -3665.739 -2218.6085 0 943500 -2218.6118 -2218.6118 280.56437 -767.54179 -338.45543 1947.6903 -2218.6118 0 943600 -2218.6555 -2218.6555 28.088532 10.295336 -31.015447 104.98571 -2218.6555 0 943700 -2218.6564 -2218.6564 1.340733 -1.3865021 0.57601614 4.832685 -2218.6564 0 943800 -2218.6564 -2218.6564 0.026743967 1.749896 -5.6786911 4.0090269 -2218.6564 0 943900 -2218.6564 -2218.6564 -0.12320836 -5.658139 -0.94862346 6.2371373 -2218.6564 0 944000 -2218.6564 -2218.6564 0.12421277 0.15006435 0.054341442 0.16823253 -2218.6564 0 944100 -2218.6564 -2218.6564 -0.16072819 -0.72158778 -0.53600708 0.77541029 -2218.6564 0 944200 -2218.6564 -2218.6564 -0.095250869 -0.21894585 0.13902478 -0.20583153 -2218.6564 0 944300 -2218.6564 -2218.6564 0.19576388 0.1365552 0.0082701092 0.44246631 -2218.6564 0 944400 -2218.6564 -2218.6564 0.0099905098 0.000177513 -0.0039565276 0.033750544 -2218.6564 0 944500 -2218.6564 -2218.6564 -0.10259111 -0.11351043 -0.16031929 -0.033943603 -2218.6564 0 944600 -2218.6564 -2218.6564 0.001814933 -0.0024121634 0.0066867294 0.001170233 -2218.6564 0 944700 -2218.6564 -2218.6564 0.00076135615 -0.0071827463 0.003633983 0.0058328317 -2218.6564 0 944800 -2218.6564 -2218.6564 0.00017559427 0.00038825431 7.7515199e-05 6.101329e-05 -2218.6564 0 944807 -2218.6564 -2218.6564 -0.00011365969 -0.00019181623 -7.542376e-05 -7.3739092e-05 -2218.6564 0 Loop time of 2.24985 on 1 procs for 1310 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 = -2218.60854811 -2218.65639083 -2218.65639083 Force two-norm initial, final = 12.3771 9.17539e-07 Force max component initial, final = 12.1378 6.34906e-07 Final line search alpha, max atom move = 1 6.34906e-07 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5418 | 1.5418 | 1.5418 | 0.0 | 68.53 Neigh | 0.41127 | 0.41127 | 0.41127 | 0.0 | 18.28 Comm | 0.095715 | 0.095715 | 0.095715 | 0.0 | 4.25 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.02 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.07 Other | | 0.1992 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 410 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944807 -2219.4954 -2219.4954 -1392.2132 274.04617 -9.0137435 -4441.6721 -2219.4954 0 944900 -2219.5647 -2219.5647 -13.868395 -86.604306 131.41978 -86.420656 -2219.5647 0 945000 -2219.5669 -2219.5669 38.889043 113.50399 -5.9555594 9.1187033 -2219.5669 0 945100 -2219.567 -2219.567 12.870717 15.379273 7.9737754 15.259102 -2219.567 0 945200 -2219.5671 -2219.5671 -3.5110314 -0.023653303 -3.9771819 -6.5322591 -2219.5671 0 945300 -2219.5671 -2219.5671 3.5414837 0.32122157 3.8182136 6.4850159 -2219.5671 0 945400 -2219.5671 -2219.5671 -0.085738854 -2.3047929 -0.18029613 2.2278725 -2219.5671 0 945500 -2219.5671 -2219.5671 0.12258018 0.14414503 0.095334607 0.1282609 -2219.5671 0 945600 -2219.5671 -2219.5671 0.0034121816 0.019136646 0.010544485 -0.019444585 -2219.5671 0 945673 -2219.5671 -2219.5671 0.047918154 0.047013213 0.039708929 0.057032319 -2219.5671 0 Loop time of 1.6454 on 1 procs for 866 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.49539411 -2219.56706679 -2219.56706679 Force two-norm initial, final = 14.9829 0.000284779 Force max component initial, final = 14.7022 0.000188781 Final line search alpha, max atom move = 1 0.000188781 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.021 | 1.021 | 1.021 | 0.0 | 62.05 Neigh | 0.41529 | 0.41529 | 0.41529 | 0.0 | 25.24 Comm | 0.073767 | 0.073767 | 0.073767 | 0.0 | 4.48 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.07 Other | | 0.1341 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 426 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945673 -2220.5681 -2220.5681 -1640.5266 269.87637 -3.2573895 -5188.1988 -2220.5681 0 945700 -2220.6589 -2220.6589 209.78846 139.02633 87.146969 403.19207 -2220.6589 0 945800 -2220.668 -2220.668 50.720805 -50.582415 164.33323 38.411598 -2220.668 0 945900 -2220.6683 -2220.6683 -1.6746268 -2.9212119 -0.019515431 -2.0831532 -2220.6683 0 946000 -2220.6683 -2220.6683 -0.7457408 -0.59665243 -1.3608812 -0.2796888 -2220.6683 0 946100 -2220.6683 -2220.6683 1.8329136 0.55417906 2.2927242 2.6518375 -2220.6683 0 946200 -2220.6683 -2220.6683 -1.0125338 -0.67647415 -1.3046476 -1.0564796 -2220.6683 0 946300 -2220.6683 -2220.6683 -0.042401261 0.039809571 0.096447086 -0.26346044 -2220.6683 0 946400 -2220.6683 -2220.6683 0.00076098773 -0.011411681 0.017122546 -0.0034279016 -2220.6683 0 946500 -2220.6683 -2220.6683 0.00059536005 -0.0011938969 -0.00080415173 0.0037841288 -2220.6683 0 946600 -2220.6683 -2220.6683 0.00011931816 0.00047814998 3.1341471e-05 -0.00015153696 -2220.6683 0 946603 -2220.6683 -2220.6683 -2.8302326e-05 -4.4992983e-05 -8.5877156e-05 4.5963159e-05 -2220.6683 0 Loop time of 1.73208 on 1 procs for 930 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 = -2220.56810918 -2220.66831563 -2220.66831563 Force two-norm initial, final = 17.4913 4.05775e-07 Force max component initial, final = 17.1666 2.84032e-07 Final line search alpha, max atom move = 1 2.84032e-07 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1102 | 1.1102 | 1.1102 | 0.0 | 64.10 Neigh | 0.39898 | 0.39898 | 0.39898 | 0.0 | 23.04 Comm | 0.076736 | 0.076736 | 0.076736 | 0.0 | 4.43 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.07 Other | | 0.1446 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 402 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946603 -2221.8348 -2221.8348 -1902.8336 202.0452 3.9317131 -5914.4778 -2221.8348 0 946700 -2221.9655 -2221.9655 5.581509 401.25942 -195.34407 -189.17082 -2221.9655 0 946800 -2221.9676 -2221.9676 -46.737571 -108.26911 -16.165852 -15.77775 -2221.9676 0 946900 -2221.968 -2221.968 -1.4072953 -2.7104462 -0.79646909 -0.71497076 -2221.968 0 947000 -2221.968 -2221.968 0.045556606 -1.7847663 1.1609201 0.76051602 -2221.968 0 947100 -2221.968 -2221.968 0.49381142 0.051693942 0.64072824 0.78901209 -2221.968 0 947200 -2221.968 -2221.968 0.18274609 0.028490608 0.24088226 0.2788654 -2221.968 0 947300 -2221.968 -2221.968 -0.066662007 -0.057312586 -0.1069069 -0.035766534 -2221.968 0 947400 -2221.968 -2221.968 -0.0013691088 -0.010298797 0.0057649783 0.00042649188 -2221.968 0 947407 -2221.968 -2221.968 -0.010459014 -0.033191915 -0.0093616364 0.01117651 -2221.968 0 Loop time of 1.59668 on 1 procs for 804 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 = -2221.83481905 -2221.96802426 -2221.96802426 Force two-norm initial, final = 19.9231 0.000167522 Force max component initial, final = 19.5607 0.000109709 Final line search alpha, max atom move = 1 0.000109709 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94952 | 0.94952 | 0.94952 | 0.0 | 59.47 Neigh | 0.41583 | 0.41583 | 0.41583 | 0.0 | 26.04 Comm | 0.067905 | 0.067905 | 0.067905 | 0.0 | 4.25 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.06 Other | | 0.1622 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 407 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947407 -2223.299 -2223.299 -2165.2935 93.365992 36.434158 -6625.6807 -2223.299 0 947500 -2223.4633 -2223.4633 -3.8967231 -89.844811 9.4602525 68.694389 -2223.4633 0 947600 -2223.4682 -2223.4682 7.266649 12.812301 10.008623 -1.0209773 -2223.4682 0 947700 -2223.4682 -2223.4682 5.7377438 2.6650462 8.5685466 5.9796385 -2223.4682 0 947800 -2223.4682 -2223.4682 8.149689 6.0989873 8.8177513 9.5323285 -2223.4682 0 947900 -2223.4682 -2223.4682 0.0097676066 0.17125222 0.4575668 -0.5995162 -2223.4682 0 948000 -2223.4682 -2223.4682 0.019440986 0.20758628 -0.69868856 0.54942524 -2223.4682 0 948100 -2223.4682 -2223.4682 -0.10105809 -0.23747627 0.010633319 -0.076331325 -2223.4682 0 948109 -2223.4682 -2223.4682 -0.066953174 -0.064607703 -0.090939193 -0.045312626 -2223.4682 0 Loop time of 1.39171 on 1 procs for 702 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.29895282 -2223.46820491 -2223.46820491 Force two-norm initial, final = 22.3011 0.000572194 Force max component initial, final = 21.9014 0.000300446 Final line search alpha, max atom move = 1 0.000300446 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86537 | 0.86537 | 0.86537 | 0.0 | 62.18 Neigh | 0.35137 | 0.35137 | 0.35137 | 0.0 | 25.25 Comm | 0.061288 | 0.061288 | 0.061288 | 0.0 | 4.40 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.06 Other | | 0.1126 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 350 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948109 -2224.9521 -2224.9521 -2357.0396 -54.428221 93.515538 -7110.2061 -2224.9521 0 948200 -2225.1497 -2225.1497 -81.108832 -58.131733 -68.697077 -116.49768 -2225.1497 0 948300 -2225.1539 -2225.1539 39.766971 39.119672 -8.8788291 89.060072 -2225.1539 0 948400 -2225.1542 -2225.1542 5.6521159 17.244719 54.431953 -54.720324 -2225.1542 0 948500 -2225.1542 -2225.1542 -0.42979746 0.2228621 -0.17677567 -1.3354788 -2225.1542 0 948600 -2225.1542 -2225.1542 -0.1990012 -1.8390149 1.3845847 -0.14257338 -2225.1542 0 948700 -2225.1542 -2225.1542 0.072634789 0.14111195 0.13712399 -0.060331564 -2225.1542 0 948800 -2225.1542 -2225.1542 0.050997245 -0.14670761 0.075893252 0.22380609 -2225.1542 0 948900 -2225.1542 -2225.1542 -0.087230844 0.0032966688 -0.10185354 -0.16313567 -2225.1542 0 949000 -2225.1542 -2225.1542 -0.073617678 -0.092934061 -0.084644719 -0.043274255 -2225.1542 0 949100 -2225.1542 -2225.1542 -0.14706255 -0.23883044 -0.067920499 -0.13443671 -2225.1542 0 949200 -2225.1542 -2225.1542 -0.026214235 -0.034087243 0.018994037 -0.063549499 -2225.1542 0 949300 -2225.1542 -2225.1542 0.0025751863 0.0017460044 0.003745523 0.0022340316 -2225.1542 0 949400 -2225.1542 -2225.1542 0.00072105617 -0.001460983 0.0012801478 0.0023440037 -2225.1542 0 949500 -2225.1542 -2225.1542 -5.5954851e-05 -3.6920096e-06 -6.5305988e-05 -9.8866556e-05 -2225.1542 0 949515 -2225.1542 -2225.1542 -1.9007986e-05 0.00010148316 0.00019946197 -0.00035796908 -2225.1542 0 Loop time of 2.41643 on 1 procs for 1406 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 = -2224.95207643 -2225.15420145 -2225.15420145 Force two-norm initial, final = 23.9379 1.40415e-06 Force max component initial, final = 23.4893 1.18264e-06 Final line search alpha, max atom move = 1 1.18264e-06 Iterations, force evaluations = 1406 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6668 | 1.6668 | 1.6668 | 0.0 | 68.98 Neigh | 0.4432 | 0.4432 | 0.4432 | 0.0 | 18.34 Comm | 0.099482 | 0.099482 | 0.099482 | 0.0 | 4.12 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Modify | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.07 Other | | 0.2049 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 431 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949515 -2226.7567 -2226.7567 -2520.9125 -298.22713 179.93147 -7444.4417 -2226.7567 0 949600 -2226.9769 -2226.9769 -281.7044 -232.50776 -32.90884 -579.69661 -2226.9769 0 949700 -2226.983 -2226.983 -13.828575 -50.488772 114.88152 -105.87847 -2226.983 0 949800 -2226.9836 -2226.9836 9.2410793 16.969354 9.0342173 1.7196671 -2226.9836 0 949900 -2226.9836 -2226.9836 -1.8686028 -2.4631589 1.9666903 -5.1093398 -2226.9836 0 950000 -2226.9836 -2226.9836 1.8499105 0.51872446 2.2042225 2.8267846 -2226.9836 0 950100 -2226.9836 -2226.9836 -0.93122557 -1.5465824 -0.14113416 -1.1059602 -2226.9836 0 950200 -2226.9836 -2226.9836 0.010368556 -0.38867758 0.24818243 0.17160082 -2226.9836 0 950300 -2226.9836 -2226.9836 0.0022759735 0.0034179394 0.0018337638 0.0015762171 -2226.9836 0 950400 -2226.9836 -2226.9836 5.5271862e-05 9.6564137e-05 -5.8475154e-06 7.5098965e-05 -2226.9836 0 950500 -2226.9836 -2226.9836 2.9383093e-06 -2.5651005e-05 2.7231356e-05 7.2345768e-06 -2226.9836 0 950600 -2226.9836 -2226.9836 -2.3246685e-07 -5.927788e-07 -1.1561457e-06 1.0515239e-06 -2226.9836 0 950655 -2226.9836 -2226.9836 -5.2035713e-08 -5.8445433e-08 -6.6039996e-08 -3.1621709e-08 -2226.9836 0 Loop time of 2.07976 on 1 procs for 1140 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 = -2226.7567471 -2226.98362146 -2226.98362146 Force two-norm initial, final = 25.0863 3.26843e-10 Force max component initial, final = 24.5783 2.17908e-10 Final line search alpha, max atom move = 1 2.17908e-10 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3441 | 1.3441 | 1.3441 | 0.0 | 64.63 Neigh | 0.47027 | 0.47027 | 0.47027 | 0.0 | 22.61 Comm | 0.090556 | 0.090556 | 0.090556 | 0.0 | 4.35 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.07 Other | | 0.1732 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 465 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950655 -2228.6375 -2228.6375 -2588.1209 -590.56506 302.52492 -7476.3226 -2228.6375 0 950700 -2228.8512 -2228.8512 -115.80889 -554.29602 342.23294 -135.36361 -2228.8512 0 950800 -2228.8688 -2228.8688 78.259867 148.36416 49.307314 37.108128 -2228.8688 0 950900 -2228.8692 -2228.8692 4.3570416 6.1521976 2.7439795 4.1749478 -2228.8692 0 951000 -2228.8692 -2228.8692 6.2192095 8.3998349 12.216087 -1.9582934 -2228.8692 0 951100 -2228.8692 -2228.8692 -2.0599698 -4.4197425 -1.8856979 0.12553104 -2228.8692 0 951200 -2228.8692 -2228.8692 -3.5425727 5.6429157 -5.9807953 -10.289839 -2228.8692 0 951300 -2228.8692 -2228.8692 0.041120625 -0.0078042013 0.29304978 -0.16188371 -2228.8692 0 951400 -2228.8692 -2228.8692 0.13180727 -0.031925655 0.17135867 0.2559888 -2228.8692 0 951500 -2228.8692 -2228.8692 0.04771939 -0.056465977 0.16782218 0.031801971 -2228.8692 0 951589 -2228.8692 -2228.8692 -0.072379497 -0.099389852 -0.031342355 -0.086406283 -2228.8692 0 Loop time of 1.81822 on 1 procs for 934 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.63753577 -2228.86922626 -2228.86922626 Force two-norm initial, final = 25.2581 0.000469862 Force max component initial, final = 24.6679 0.000327692 Final line search alpha, max atom move = 1 0.000327692 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1403 | 1.1403 | 1.1403 | 0.0 | 62.72 Neigh | 0.44753 | 0.44753 | 0.44753 | 0.0 | 24.61 Comm | 0.088853 | 0.088853 | 0.088853 | 0.0 | 4.89 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.02 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.06 Other | | 0.14 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 Neighbor list builds = 446 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951589 -2230.4576 -2230.4576 -2423.9449 -953.68109 581.05226 -6899.2058 -2230.4576 0 951600 -2230.6197 -2230.6197 -2045.6148 -2856.4131 -1905.9779 -1374.4533 -2230.6197 0 951700 -2230.6565 -2230.6565 -187.3821 -159.72051 -433.9514 31.525602 -2230.6565 0 951800 -2230.6607 -2230.6607 2.6160042 1.2540052 2.566371 4.0276363 -2230.6607 0 951900 -2230.6608 -2230.6608 9.9490939 0.040763013 -1.9487661 31.755285 -2230.6608 0 952000 -2230.6608 -2230.6608 3.1500888 1.1865324 4.8013901 3.462344 -2230.6608 0 952100 -2230.6608 -2230.6608 -0.73754577 -1.5005007 0.36628829 -1.0784249 -2230.6608 0 952200 -2230.6608 -2230.6608 -0.077750723 -0.35519143 0.26441937 -0.1424801 -2230.6608 0 952300 -2230.6608 -2230.6608 0.0044655909 0.044829193 0.0062417484 -0.037674168 -2230.6608 0 952400 -2230.6608 -2230.6608 0.058552651 0.11283183 0.017392132 0.045433996 -2230.6608 0 952500 -2230.6608 -2230.6608 0.055240869 0.12409063 0.040102691 0.0015292904 -2230.6608 0 952600 -2230.6608 -2230.6608 0.0372075 0.054762047 0.02688814 0.029972312 -2230.6608 0 952640 -2230.6608 -2230.6608 0.045370841 0.065132602 0.037684761 0.033295158 -2230.6608 0 Loop time of 1.93275 on 1 procs for 1051 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 = -2230.45763562 -2230.6608043 -2230.6608043 Force two-norm initial, final = 23.5192 0.000354025 Force max component initial, final = 22.7495 0.000214632 Final line search alpha, max atom move = 1 0.000214632 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2637 | 1.2637 | 1.2637 | 0.0 | 65.38 Neigh | 0.41635 | 0.41635 | 0.41635 | 0.0 | 21.54 Comm | 0.082869 | 0.082869 | 0.082869 | 0.0 | 4.29 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.07 Other | | 0.1683 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 Neighbor list builds = 421 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952640 -2232.0159 -2232.0159 -2089.6871 -1364.6065 874.40351 -5778.8582 -2232.0159 0 952700 -2232.1492 -2232.1492 -74.648008 155.83046 113.2381 -493.01258 -2232.1492 0 952800 -2232.1551 -2232.1551 13.140034 8.2994589 16.859128 14.261514 -2232.1551 0 952900 -2232.1552 -2232.1552 48.972004 87.544385 53.333411 6.0382162 -2232.1552 0 953000 -2232.1553 -2232.1553 2.9148502 -1.2751366 5.9153102 4.1043769 -2232.1553 0 953100 -2232.1553 -2232.1553 -1.3890325 5.6243614 -7.3713048 -2.4201542 -2232.1553 0 953200 -2232.1553 -2232.1553 0.13078785 0.32028732 0.27395318 -0.20187695 -2232.1553 0 953300 -2232.1553 -2232.1553 -0.079014555 0.091121662 0.067766249 -0.39593158 -2232.1553 0 953400 -2232.1553 -2232.1553 0.026707633 0.038268282 0.012368402 0.029486216 -2232.1553 0 953426 -2232.1553 -2232.1553 -0.002191689 -0.0012001813 -0.010630944 0.0052560584 -2232.1553 0 Loop time of 1.65152 on 1 procs for 786 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 = -2232.01589595 -2232.15527652 -2232.15527652 Force two-norm initial, final = 20.1701 4.13058e-05 Force max component initial, final = 19.0446 3.50148e-05 Final line search alpha, max atom move = 1 3.50148e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0508 | 1.0508 | 1.0508 | 0.0 | 63.63 Neigh | 0.40887 | 0.40887 | 0.40887 | 0.0 | 24.76 Comm | 0.069068 | 0.069068 | 0.069068 | 0.0 | 4.18 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.06 Other | | 0.1215 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 406 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953426 -2233.0863 -2233.0863 -1470.8708 -1800.9912 1276.6806 -3888.3019 -2233.0863 0 953500 -2233.1472 -2233.1472 111.39186 -45.459384 283.12712 96.507863 -2233.1472 0 953600 -2233.1486 -2233.1486 -1.9340679 0.46139928 -4.3307386 -1.9328645 -2233.1486 0 953700 -2233.1487 -2233.1487 -8.0051198 -13.461512 3.1026386 -13.656486 -2233.1487 0 953800 -2233.1487 -2233.1487 -0.47401486 -1.0277619 -0.25095353 -0.14332915 -2233.1487 0 953900 -2233.1487 -2233.1487 2.2823442 1.4468614 1.0415975 4.3585737 -2233.1487 0 954000 -2233.1487 -2233.1487 0.048223609 0.073613927 0.038801517 0.032255385 -2233.1487 0 954100 -2233.1487 -2233.1487 0.0077375917 0.011787694 0.0083734081 0.0030516733 -2233.1487 0 954163 -2233.1487 -2233.1487 -0.0081367397 -0.0030125421 -0.01046188 -0.010935797 -2233.1487 0 Loop time of 2.1148 on 1 procs for 737 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.08634712 -2233.14869318 -2233.14869318 Force two-norm initial, final = 14.9705 9.80011e-05 Force max component initial, final = 12.8085 3.60266e-05 Final line search alpha, max atom move = 1 3.60266e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2945 | 1.2945 | 1.2945 | 0.0 | 61.21 Neigh | 0.57364 | 0.57364 | 0.57364 | 0.0 | 27.12 Comm | 0.066806 | 0.066806 | 0.066806 | 0.0 | 3.16 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.05 Other | | 0.1786 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 366 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954163 -2233.5215 -2233.5215 -556.4724 -1858.4597 1677.199 -1488.1564 -2233.5215 0 954200 -2233.531 -2233.531 -34.688309 -268.70956 41.996244 122.64838 -2233.531 0 954300 -2233.5317 -2233.5317 -26.18342 -109.13242 -21.880546 52.462703 -2233.5317 0 954400 -2233.5319 -2233.5319 -2.2152605 0.738906 -9.1952679 1.8105805 -2233.5319 0 954500 -2233.5319 -2233.5319 -2.0757422 -2.5791073 -3.1619867 -0.48613268 -2233.5319 0 954600 -2233.5319 -2233.5319 0.16711091 0.98865558 0.14707526 -0.63439811 -2233.5319 0 954700 -2233.5319 -2233.5319 -0.12659329 -0.20862111 -0.19426219 0.023103443 -2233.5319 0 954799 -2233.5319 -2233.5319 0.0065555834 -0.20303087 0.17746629 0.045231328 -2233.5319 0 Loop time of 1.91549 on 1 procs for 636 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 = -2233.52145162 -2233.5318547 -2233.5318547 Force two-norm initial, final = 9.64827 0.00105188 Force max component initial, final = 6.12017 0.000668694 Final line search alpha, max atom move = 1 0.000668694 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2726 | 1.2726 | 1.2726 | 0.0 | 66.44 Neigh | 0.3771 | 0.3771 | 0.3771 | 0.0 | 19.69 Comm | 0.12575 | 0.12575 | 0.12575 | 0.0 | 6.56 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.05 Other | | 0.139 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 Neighbor list builds = 268 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954799 -2233.3529 -2233.3529 264.6622 -1848.618 1925.3193 717.28532 -2233.3529 0 954800 -2233.3547 -2233.3547 -372.79554 -280.12883 -331.21566 -507.04212 -2233.3547 0 954900 -2233.3565 -2233.3565 -10.905667 -18.818452 6.8681 -20.766649 -2233.3565 0 955000 -2233.3566 -2233.3566 -0.31267059 -4.5192059 5.856608 -2.2754139 -2233.3566 0 955100 -2233.3566 -2233.3566 -0.020048028 0.035554678 -0.04299809 -0.052700671 -2233.3566 0 955200 -2233.3566 -2233.3566 0.00060266329 0.0037457215 -0.002352212 0.00041448041 -2233.3566 0 955237 -2233.3566 -2233.3566 -0.064592778 -0.0030422785 -0.18629025 -0.0044458062 -2233.3566 0 Loop time of 0.932733 on 1 procs for 438 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 = -2233.35294774 -2233.35657187 -2233.35657187 Force two-norm initial, final = 9.11497 0.000619845 Force max component initial, final = 6.33969 0.000613288 Final line search alpha, max atom move = 1 0.000613288 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57075 | 0.57075 | 0.57075 | 0.0 | 61.19 Neigh | 0.24558 | 0.24558 | 0.24558 | 0.0 | 26.33 Comm | 0.04003 | 0.04003 | 0.04003 | 0.0 | 4.29 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.06 Other | | 0.07563 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 Neighbor list builds = 210 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955237 -2232.7748 -2232.7748 874.19676 -1671.7481 1979.533 2314.8054 -2232.7748 0 955300 -2232.7957 -2232.7957 -124.58797 -61.929106 -23.309194 -288.52562 -2232.7957 0 955400 -2232.7962 -2232.7962 18.185427 36.906708 31.593835 -13.944263 -2232.7962 0 955500 -2232.7962 -2232.7962 4.3975031 4.4215773 2.949538 5.8213938 -2232.7962 0 955600 -2232.7962 -2232.7962 0.16300792 -1.7678347 2.0085045 0.24835401 -2232.7962 0 955700 -2232.7962 -2232.7962 -0.038109417 -0.3375841 0.26590918 -0.042653332 -2232.7962 0 955800 -2232.7962 -2232.7962 -0.081238292 -0.11574931 -0.043022287 -0.084943284 -2232.7962 0 955900 -2232.7962 -2232.7962 -0.032404711 -0.080912586 -0.17421123 0.15790968 -2232.7962 0 955958 -2232.7962 -2232.7962 -0.098508426 -0.029718623 -0.16950418 -0.096302475 -2232.7962 0 Loop time of 1.92102 on 1 procs for 721 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 = -2232.77480983 -2232.7962124 -2232.7962124 Force two-norm initial, final = 11.5583 0.000715436 Force max component initial, final = 7.62255 0.000558142 Final line search alpha, max atom move = 1 0.000558142 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.349 | 1.349 | 1.349 | 0.0 | 70.22 Neigh | 0.33494 | 0.33494 | 0.33494 | 0.0 | 17.44 Comm | 0.083479 | 0.083479 | 0.083479 | 0.0 | 4.35 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.05 Other | | 0.1525 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 270 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955958 -2232.0152 -2232.0152 1243.6474 -1357.4931 1886.7741 3201.6613 -2232.0152 0 956000 -2232.0496 -2232.0496 95.195512 207.28095 -4.582689 82.888273 -2232.0496 0 956100 -2232.0522 -2232.0522 16.628562 29.680883 45.908791 -25.703988 -2232.0522 0 956200 -2232.0524 -2232.0524 -6.2707226 -20.026177 -2.0286766 3.242686 -2232.0524 0 956300 -2232.0524 -2232.0524 0.068231755 -0.96697606 -0.49460392 1.6662752 -2232.0524 0 956400 -2232.0524 -2232.0524 -0.82220304 -1.2320314 -1.7536683 0.51909064 -2232.0524 0 956500 -2232.0524 -2232.0524 0.56336249 0.96222117 0.51005641 0.21780989 -2232.0524 0 956600 -2232.0524 -2232.0524 -0.17602573 0.31499238 -0.51994776 -0.3231218 -2232.0524 0 956700 -2232.0524 -2232.0524 0.032614276 -0.090380823 0.093176748 0.095046904 -2232.0524 0 956800 -2232.0524 -2232.0524 0.0076258837 0.0054929789 0.017967612 -0.00058294011 -2232.0524 0 956886 -2232.0524 -2232.0524 0.028277393 -8.4731543e-05 0.020303243 0.064613669 -2232.0524 0 Loop time of 3.13767 on 1 procs for 928 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 = -2232.01521994 -2232.05244494 -2232.05244494 Force two-norm initial, final = 13.2173 0.000230249 Force max component initial, final = 10.5446 0.000212792 Final line search alpha, max atom move = 1 0.000212792 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9431 | 1.9431 | 1.9431 | 0.0 | 61.93 Neigh | 0.79021 | 0.79021 | 0.79021 | 0.0 | 25.18 Comm | 0.14439 | 0.14439 | 0.14439 | 0.0 | 4.60 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.04 Other | | 0.2583 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 382 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956886 -2231.2449 -2231.2449 1301.8498 -1126.6449 1631.6555 3400.5387 -2231.2449 0 956900 -2231.2768 -2231.2768 -97.1347 -61.228472 -87.840783 -142.33485 -2231.2768 0 957000 -2231.2847 -2231.2847 -15.516198 111.2915 -77.387433 -80.452655 -2231.2847 0 957100 -2231.2849 -2231.2849 -1.2135351 -1.7019576 -1.5194998 -0.41914787 -2231.2849 0 957200 -2231.285 -2231.285 -15.178705 -16.536661 3.082847 -32.082299 -2231.285 0 957300 -2231.285 -2231.285 -0.23232628 0.19841687 -1.5830764 0.68768072 -2231.285 0 957400 -2231.285 -2231.285 -0.50510294 -0.31802363 -0.6556353 -0.5416499 -2231.285 0 957500 -2231.285 -2231.285 0.10744811 0.28511857 0.012606632 0.02461914 -2231.285 0 957600 -2231.285 -2231.285 -0.23226043 -0.29945657 -0.10117295 -0.29615178 -2231.285 0 957699 -2231.285 -2231.285 8.6575255e-05 -0.012247291 -0.013268551 0.025775567 -2231.285 0 Loop time of 1.56907 on 1 procs for 813 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 = -2231.24489546 -2231.28496155 -2231.28496155 Force two-norm initial, final = 13.1697 0.000113852 Force max component initial, final = 11.2021 8.49059e-05 Final line search alpha, max atom move = 1 8.49059e-05 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99118 | 0.99118 | 0.99118 | 0.0 | 63.17 Neigh | 0.38602 | 0.38602 | 0.38602 | 0.0 | 24.60 Comm | 0.065892 | 0.065892 | 0.065892 | 0.0 | 4.20 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.07 Other | | 0.1247 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 372 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957699 -2230.5665 -2230.5665 1105.9247 -895.61112 1275.4418 2937.9435 -2230.5665 0 957700 -2230.5682 -2230.5682 -710.83495 -1124.6927 -496.77562 -511.03652 -2230.5682 0 957800 -2230.5975 -2230.5975 9.7803934 24.786744 51.765528 -47.211091 -2230.5975 0 957900 -2230.5977 -2230.5977 -2.6334465 20.32853 -25.873853 -2.3550164 -2230.5977 0 958000 -2230.5978 -2230.5978 -1.2638934 -2.0379814 -1.5047103 -0.24898856 -2230.5978 0 958100 -2230.5978 -2230.5978 -0.10603322 -0.10778625 0.038034537 -0.24834795 -2230.5978 0 958200 -2230.5978 -2230.5978 0.021801587 -3.131335 0.098166047 3.0985737 -2230.5978 0 958272 -2230.5978 -2230.5978 0.028513358 0.031013013 0.025783018 0.028744042 -2230.5978 0 Loop time of 1.23863 on 1 procs for 573 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 = -2230.56648221 -2230.59777887 -2230.59777887 Force two-norm initial, final = 11.1481 0.000237858 Force max component initial, final = 9.68054 0.00010222 Final line search alpha, max atom move = 1 0.00010222 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68309 | 0.68309 | 0.68309 | 0.0 | 55.15 Neigh | 0.40641 | 0.40641 | 0.40641 | 0.0 | 32.81 Comm | 0.05156 | 0.05156 | 0.05156 | 0.0 | 4.16 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.06 Other | | 0.09674 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 Neighbor list builds = 356 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958272 -2230.0313 -2230.0313 878.6121 -643.45591 943.43731 2335.8549 -2230.0313 0 958300 -2230.0491 -2230.0491 58.27961 59.352253 378.94389 -263.45731 -2230.0491 0 958400 -2230.051 -2230.051 -99.967389 44.327541 -208.92382 -135.30589 -2230.051 0 958500 -2230.0511 -2230.0511 -0.32789389 -0.36599071 -3.8933595 3.2756685 -2230.0511 0 958600 -2230.0511 -2230.0511 0.62369176 0.55593553 1.0036803 0.31145949 -2230.0511 0 958700 -2230.0511 -2230.0511 0.34184227 0.55931095 0.17684796 0.28936789 -2230.0511 0 958800 -2230.0511 -2230.0511 -0.12933147 -0.20575149 -0.216962 0.034719097 -2230.0511 0 958900 -2230.0511 -2230.0511 0.0063267672 0.0073020923 0.0094920524 0.002186157 -2230.0511 0 959000 -2230.0511 -2230.0511 0.00018523686 0.00020723038 0.00012535879 0.00022312142 -2230.0511 0 959010 -2230.0511 -2230.0511 6.9187291e-06 -0.00013860945 0.00021869625 -5.9330617e-05 -2230.0511 0 Loop time of 1.49982 on 1 procs for 738 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 = -2230.03129453 -2230.05110605 -2230.05110605 Force two-norm initial, final = 8.72067 4.92078e-06 Force max component initial, final = 7.69825 8.92281e-07 Final line search alpha, max atom move = 1 8.92281e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94806 | 0.94806 | 0.94806 | 0.0 | 63.21 Neigh | 0.35077 | 0.35077 | 0.35077 | 0.0 | 23.39 Comm | 0.058726 | 0.058726 | 0.058726 | 0.0 | 3.92 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.06 Other | | 0.1412 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 318 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959010 -2229.6716 -2229.6716 621.3899 -388.66304 637.05784 1615.7749 -2229.6716 0 959100 -2229.6807 -2229.6807 -92.71619 -92.718186 -64.025243 -121.40514 -2229.6807 0 959200 -2229.6809 -2229.6809 -1.4599917 -3.0356843 -1.1383951 -0.20589577 -2229.6809 0 959300 -2229.6809 -2229.6809 0.44915417 1.1243695 -0.079375372 0.3024684 -2229.6809 0 959400 -2229.6809 -2229.6809 0.34716542 -0.25735397 -1.5515303 2.8503806 -2229.6809 0 959500 -2229.6809 -2229.6809 0.041875243 0.017897808 -0.046928323 0.15465624 -2229.6809 0 959600 -2229.6809 -2229.6809 0.018693697 0.0045299439 0.011425944 0.040125203 -2229.6809 0 959700 -2229.6809 -2229.6809 0.0099699644 0.031739206 -0.012299533 0.01047022 -2229.6809 0 959800 -2229.6809 -2229.6809 0.0017324772 0.0063621841 -0.0013657706 0.00020101829 -2229.6809 0 959900 -2229.6809 -2229.6809 -2.0198164e-05 -3.5484412e-06 -4.2684532e-06 -5.2777597e-05 -2229.6809 0 960000 -2229.6809 -2229.6809 -3.6155807e-06 -2.8297352e-06 -3.1069796e-06 -4.9100273e-06 -2229.6809 0 960100 -2229.6809 -2229.6809 4.1719354e-08 6.8468212e-08 -3.0817577e-09 5.9771609e-08 -2229.6809 0 960109 -2229.6809 -2229.6809 -3.7122608e-07 1.5618753e-06 -2.6515379e-06 -2.4015571e-08 -2229.6809 0 Loop time of 1.8344 on 1 procs for 1099 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 = -2229.67161935 -2229.68090761 -2229.68090761 Force two-norm initial, final = 5.96796 1.01869e-08 Force max component initial, final = 5.326 8.74102e-09 Final line search alpha, max atom move = 1 8.74102e-09 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2894 | 1.2894 | 1.2894 | 0.0 | 70.29 Neigh | 0.29961 | 0.29961 | 0.29961 | 0.0 | 16.33 Comm | 0.07113 | 0.07113 | 0.07113 | 0.0 | 3.88 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.02 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.07 Other | | 0.1727 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 272 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960109 -2229.5017 -2229.5017 273.63274 -211.77765 280.82827 751.8476 -2229.5017 0 960200 -2229.5037 -2229.5037 -9.9057361 -21.804167 -34.235399 26.322358 -2229.5037 0 960300 -2229.5038 -2229.5038 -0.051626788 0.72007156 -0.51329729 -0.36165464 -2229.5038 0 960400 -2229.5038 -2229.5038 0.18326623 0.32065768 0.049799646 0.17934135 -2229.5038 0 960500 -2229.5038 -2229.5038 2.2018874 2.0775732 3.1025435 1.4255456 -2229.5038 0 960600 -2229.5038 -2229.5038 -0.011816863 0.18120174 -0.2251326 0.0084802714 -2229.5038 0 960693 -2229.5038 -2229.5038 -0.045175838 -0.035242507 0.062277253 -0.16256226 -2229.5038 0 Loop time of 1.37169 on 1 procs for 584 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 = -2229.50168199 -2229.50380001 -2229.50380001 Force two-norm initial, final = 2.78595 0.000691639 Force max component initial, final = 2.47858 0.000535906 Final line search alpha, max atom move = 1 0.000535906 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80926 | 0.80926 | 0.80926 | 0.0 | 59.00 Neigh | 0.37259 | 0.37259 | 0.37259 | 0.0 | 27.16 Comm | 0.064706 | 0.064706 | 0.064706 | 0.0 | 4.72 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.06 Other | | 0.1241 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 252 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960693 -2229.5252 -2229.5252 -40.182697 -1.3839365 -33.563736 -85.600418 -2229.5252 0 960700 -2229.5252 -2229.5252 10.277514 4.977733 -3.3285894 29.1834 -2229.5252 0 960800 -2229.5252 -2229.5252 1.3181041 1.6546097 2.5300961 -0.2303936 -2229.5252 0 960900 -2229.5252 -2229.5252 -0.3746507 -0.7763549 -0.57436395 0.22676675 -2229.5252 0 961000 -2229.5252 -2229.5252 -0.23239781 -0.25475943 -0.50086873 0.058434725 -2229.5252 0 961079 -2229.5252 -2229.5252 -0.023694241 0.019742608 -0.029827184 -0.060998146 -2229.5252 0 Loop time of 0.785913 on 1 procs for 386 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.52522287 -2229.52524606 -2229.52524606 Force two-norm initial, final = 0.307481 0.000317153 Force max component initial, final = 0.28221 0.000201101 Final line search alpha, max atom move = 1 0.000201101 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54746 | 0.54746 | 0.54746 | 0.0 | 69.66 Neigh | 0.14305 | 0.14305 | 0.14305 | 0.0 | 18.20 Comm | 0.027512 | 0.027512 | 0.027512 | 0.0 | 3.50 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.06 Other | | 0.06732 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 128 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961079 -2229.7414 -2229.7414 -350.96543 205.45507 -341.65008 -916.70129 -2229.7414 0 961100 -2229.7441 -2229.7441 -40.153254 52.873846 -61.711422 -111.62219 -2229.7441 0 961200 -2229.7444 -2229.7444 -1.6202044 -6.480418 1.0382645 0.58154023 -2229.7444 0 961300 -2229.7445 -2229.7445 1.8523858 -2.4198148 5.5974681 2.3795041 -2229.7445 0 961400 -2229.7445 -2229.7445 -0.26410514 -0.50972401 0.010770574 -0.29336197 -2229.7445 0 961500 -2229.7445 -2229.7445 0.29935522 -0.12256273 0.62980003 0.39082837 -2229.7445 0 961600 -2229.7445 -2229.7445 -0.11476507 0.077255554 -0.14420218 -0.27734858 -2229.7445 0 961700 -2229.7445 -2229.7445 0.039185562 0.039297716 0.0095024642 0.068756505 -2229.7445 0 961800 -2229.7445 -2229.7445 0.010492927 0.023358877 0.019766181 -0.011646278 -2229.7445 0 961900 -2229.7445 -2229.7445 -0.00078642685 -0.0023299801 -0.00092571862 0.00089641821 -2229.7445 0 961902 -2229.7445 -2229.7445 -0.010546544 -0.011624501 -0.0083442904 -0.011670842 -2229.7445 0 Loop time of 2.09098 on 1 procs for 823 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 = -2229.74141506 -2229.74447317 -2229.74447317 Force two-norm initial, final = 3.35169 6.14037e-05 Force max component initial, final = 3.02219 3.84769e-05 Final line search alpha, max atom move = 1 3.84769e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6214 | 1.6214 | 1.6214 | 0.0 | 77.54 Neigh | 0.20659 | 0.20659 | 0.20659 | 0.0 | 9.88 Comm | 0.057062 | 0.057062 | 0.057062 | 0.0 | 2.73 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.05 Other | | 0.2045 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 206 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961902 -2230.144 -2230.144 -624.90435 440.89826 -641.75506 -1673.8562 -2230.144 0 962000 -2230.1543 -2230.1543 -78.601963 -22.223162 -139.48793 -74.094797 -2230.1543 0 962100 -2230.1545 -2230.1545 2.0461602 3.8458416 6.64586 -4.353221 -2230.1545 0 962200 -2230.1545 -2230.1545 1.3020743 -0.022291406 2.0145805 1.9139338 -2230.1545 0 962300 -2230.1545 -2230.1545 -0.46836612 -0.52297779 -0.87975632 -0.0023642562 -2230.1545 0 962400 -2230.1545 -2230.1545 0.045535737 -0.095719554 0.11955866 0.1127681 -2230.1545 0 962500 -2230.1545 -2230.1545 -0.038417277 -0.14950355 -0.011396076 0.045647795 -2230.1545 0 962600 -2230.1545 -2230.1545 0.025662479 0.011616211 0.13140525 -0.066034019 -2230.1545 0 962700 -2230.1545 -2230.1545 0.078258922 0.012245209 0.15252469 0.070006869 -2230.1545 0 962800 -2230.1545 -2230.1545 0.0071368911 0.0036050583 -0.019822173 0.037627788 -2230.1545 0 962819 -2230.1545 -2230.1545 -0.0076826932 -0.0091914622 -0.0079261855 -0.0059304318 -2230.1545 0 Loop time of 2.03086 on 1 procs for 917 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 = -2230.14396513 -2230.15454044 -2230.15454044 Force two-norm initial, final = 6.19002 4.81804e-05 Force max component initial, final = 5.51799 3.02951e-05 Final line search alpha, max atom move = 1 3.02951e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3734 | 1.3734 | 1.3734 | 0.0 | 67.63 Neigh | 0.38751 | 0.38751 | 0.38751 | 0.0 | 19.08 Comm | 0.089175 | 0.089175 | 0.089175 | 0.0 | 4.39 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.02 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.06 Other | | 0.1793 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48555 ave 48555 max 48555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48555 Ave neighs/atom = 418.578 Neighbor list builds = 303 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962819 -2230.716 -2230.716 -856.10015 663.93285 -928.58183 -2303.6515 -2230.716 0 962900 -2230.7366 -2230.7366 5.9095627 19.590059 -5.8511372 3.9897661 -2230.7366 0 963000 -2230.7369 -2230.7369 -2.0883022 -11.707607 -2.9493698 8.3920707 -2230.7369 0 963100 -2230.7369 -2230.7369 -0.20099862 3.8070668 -2.6262718 -1.7837909 -2230.7369 0 963200 -2230.7369 -2230.7369 0.4159688 0.31993579 0.4553424 0.47262821 -2230.7369 0 963300 -2230.7369 -2230.7369 0.028725894 -0.25413205 0.85436544 -0.51405571 -2230.7369 0 963400 -2230.7369 -2230.7369 -0.016584039 -0.012846024 -0.031202024 -0.0057040705 -2230.7369 0 963440 -2230.7369 -2230.7369 0.0016954304 0.0031001986 0.0015123682 0.00047372452 -2230.7369 0 Loop time of 1.22291 on 1 procs for 621 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 = -2230.71598269 -2230.73685913 -2230.73685913 Force two-norm initial, final = 8.62151 1.44528e-05 Force max component initial, final = 7.59318 1.02162e-05 Final line search alpha, max atom move = 1 1.02162e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77599 | 0.77599 | 0.77599 | 0.0 | 63.45 Neigh | 0.28537 | 0.28537 | 0.28537 | 0.0 | 23.34 Comm | 0.056143 | 0.056143 | 0.056143 | 0.0 | 4.59 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.08 Other | | 0.1043 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 268 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963440 -2231.4201 -2231.4201 -1050.1474 860.33209 -1214.2293 -2796.545 -2231.4201 0 963500 -2231.4496 -2231.4496 -73.92206 -41.89551 -160.70724 -19.163431 -2231.4496 0 963600 -2231.4514 -2231.4514 -4.7802715 -6.3275414 -12.082647 4.0693737 -2231.4514 0 963700 -2231.4515 -2231.4515 -1.1165534 -1.096601 -1.3054107 -0.94764853 -2231.4515 0 963800 -2231.4515 -2231.4515 -0.43474934 -5.4195129 -0.96774386 5.0830088 -2231.4515 0 963900 -2231.4515 -2231.4515 0.078508174 0.12548522 -0.058723894 0.1687632 -2231.4515 0 964000 -2231.4515 -2231.4515 0.013222277 -0.0086959669 -0.036492007 0.084854804 -2231.4515 0 964054 -2231.4515 -2231.4515 0.02480091 -0.040816205 0.030639779 0.084579157 -2231.4515 0 Loop time of 1.29938 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.4201245 -2231.45147269 -2231.45147269 Force two-norm initial, final = 10.6173 0.000376568 Force max component initial, final = 9.21621 0.000278749 Final line search alpha, max atom move = 1 0.000278749 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78887 | 0.78887 | 0.78887 | 0.0 | 60.71 Neigh | 0.34357 | 0.34357 | 0.34357 | 0.0 | 26.44 Comm | 0.057266 | 0.057266 | 0.057266 | 0.0 | 4.41 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.06 Other | | 0.1088 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 322 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964054 -2232.1928 -2232.1928 -1174.6104 1075.8933 -1483.4618 -3116.2627 -2232.1928 0 964100 -2232.2283 -2232.2283 112.9563 105.07415 71.462483 162.33228 -2232.2283 0 964200 -2232.2303 -2232.2303 19.848802 59.780872 42.314177 -42.548644 -2232.2303 0 964300 -2232.2305 -2232.2305 -42.051813 -3.4312582 -111.87395 -10.85023 -2232.2305 0 964400 -2232.2306 -2232.2306 -0.79445676 -0.9077039 -0.25231843 -1.223348 -2232.2306 0 964500 -2232.2306 -2232.2306 0.013590981 0.048067099 0.080359352 -0.08765351 -2232.2306 0 964600 -2232.2306 -2232.2306 0.71950632 0.20671588 0.61597798 1.3358251 -2232.2306 0 964700 -2232.2306 -2232.2306 0.052428463 0.35453507 0.82123724 -1.0184869 -2232.2306 0 964800 -2232.2306 -2232.2306 -0.21855474 -0.32498102 -0.086013909 -0.24466929 -2232.2306 0 964874 -2232.2306 -2232.2306 0.012509041 0.0082126925 0.018445532 0.010868898 -2232.2306 0 Loop time of 1.6568 on 1 procs for 820 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 = -2232.19279966 -2232.23057989 -2232.23057989 Force two-norm initial, final = 12.0951 8.60643e-05 Force max component initial, final = 10.2677 6.07675e-05 Final line search alpha, max atom move = 1 6.07675e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0601 | 1.0601 | 1.0601 | 0.0 | 63.99 Neigh | 0.4094 | 0.4094 | 0.4094 | 0.0 | 24.71 Comm | 0.064503 | 0.064503 | 0.064503 | 0.0 | 3.89 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.05 Other | | 0.1217 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 358 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964874 -2232.9267 -2232.9267 -1056.9331 1342.9612 -1710.8402 -2802.9202 -2232.9267 0 964900 -2232.9558 -2232.9558 60.5777 210.82716 -81.100096 52.006039 -2232.9558 0 965000 -2232.9591 -2232.9591 -507.47956 -729.94962 -419.70019 -372.78887 -2232.9591 0 965100 -2232.9596 -2232.9596 -14.248867 -5.7784864 4.3047473 -41.272863 -2232.9596 0 965200 -2232.9596 -2232.9596 -0.18646117 -0.18245159 -0.31609516 -0.060836776 -2232.9596 0 965300 -2232.9596 -2232.9596 -0.13595271 -0.081339981 -0.054983537 -0.27153461 -2232.9596 0 965400 -2232.9596 -2232.9596 0.061001283 -0.0072720638 0.35985824 -0.16958233 -2232.9596 0 965500 -2232.9596 -2232.9596 -0.0080282194 -0.15783939 0.1700052 -0.036250463 -2232.9596 0 965600 -2232.9596 -2232.9596 0.0061206478 0.11910477 -0.093940089 -0.006802739 -2232.9596 0 965700 -2232.9596 -2232.9596 5.0344195e-05 -0.00017762442 0.00014620073 0.00018245628 -2232.9596 0 965730 -2232.9596 -2232.9596 0.0015776948 0.0059257341 -0.004161066 0.0029684163 -2232.9596 0 Loop time of 1.43432 on 1 procs for 856 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 = -2232.92670958 -2232.9595699 -2232.9595699 Force two-norm initial, final = 11.8507 2.58056e-05 Force max component initial, final = 9.23309 1.95118e-05 Final line search alpha, max atom move = 1 1.95118e-05 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99191 | 0.99191 | 0.99191 | 0.0 | 69.16 Neigh | 0.25333 | 0.25333 | 0.25333 | 0.0 | 17.66 Comm | 0.061375 | 0.061375 | 0.061375 | 0.0 | 4.28 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.02 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.07 Other | | 0.1264 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 262 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965730 -2233.4519 -2233.4519 -741.66342 1602.7847 -1857.4121 -1970.3629 -2233.4519 0 965800 -2233.4685 -2233.4685 24.393439 12.273388 93.133526 -32.226598 -2233.4685 0 965900 -2233.469 -2233.469 -4.5726386 -3.9648872 -25.51598 15.762952 -2233.469 0 966000 -2233.469 -2233.469 0.94007402 1.5420888 4.9543119 -3.6761786 -2233.469 0 966100 -2233.469 -2233.469 -2.0214704 -3.7670267 -0.092408769 -2.2049758 -2233.469 0 966200 -2233.469 -2233.469 0.059558941 0.23707311 0.58165365 -0.64004994 -2233.469 0 966300 -2233.469 -2233.469 0.16164056 0.15691575 0.2814588 0.046547124 -2233.469 0 966400 -2233.469 -2233.469 -0.044715016 -0.11703681 0.046227654 -0.063335893 -2233.469 0 966492 -2233.469 -2233.469 0.012996377 0.01036448 0.016724515 0.011900135 -2233.469 0 Loop time of 1.7493 on 1 procs for 762 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 = -2233.45186045 -2233.46896917 -2233.46896917 Force two-norm initial, final = 10.456 9.04137e-05 Force max component initial, final = 6.48923 5.50849e-05 Final line search alpha, max atom move = 1 5.50849e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1092 | 1.1092 | 1.1092 | 0.0 | 63.41 Neigh | 0.38925 | 0.38925 | 0.38925 | 0.0 | 22.25 Comm | 0.10465 | 0.10465 | 0.10465 | 0.0 | 5.98 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.06 Other | | 0.1449 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48619 ave 48619 max 48619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48619 Ave neighs/atom = 419.129 Neighbor list builds = 288 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966492 -2233.556 -2233.556 -127.39422 1841.7028 -1870.9014 -352.98408 -2233.556 0 966500 -2233.558 -2233.558 -30.801243 -48.926621 -6.1486124 -37.328495 -2233.558 0 966600 -2233.5582 -2233.5582 14.485285 -6.5276075 16.928428 33.055035 -2233.5582 0 966700 -2233.5582 -2233.5582 0.32344564 0.88796284 -0.65167933 0.73405342 -2233.5582 0 966800 -2233.5582 -2233.5582 -0.71645868 -0.26592747 -1.2504119 -0.63303668 -2233.5582 0 966900 -2233.5582 -2233.5582 -0.11632852 -0.10235239 -0.11863067 -0.12800252 -2233.5582 0 967000 -2233.5582 -2233.5582 -0.00031397308 0.00013559727 0.0019850965 -0.003062613 -2233.5582 0 967100 -2233.5582 -2233.5582 -0.001213436 -0.0011995871 -0.00315775 0.00071702905 -2233.5582 0 967119 -2233.5582 -2233.5582 0.0082364356 0.012218128 0.0042548047 0.0082363743 -2233.5582 0 Loop time of 1.05995 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.55604126 -2233.55817541 -2233.55817541 Force two-norm initial, final = 8.72634 5.09744e-05 Force max component initial, final = 6.16079 4.02218e-05 Final line search alpha, max atom move = 1 4.02218e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72446 | 0.72446 | 0.72446 | 0.0 | 68.35 Neigh | 0.19805 | 0.19805 | 0.19805 | 0.0 | 18.68 Comm | 0.044819 | 0.044819 | 0.044819 | 0.0 | 4.23 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.07 Other | | 0.09169 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48618 ave 48618 max 48618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48618 Ave neighs/atom = 419.121 Neighbor list builds = 210 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967119 -2233.051 -2233.051 753.39367 1959.9372 -1719.5217 2019.7655 -2233.051 0 967200 -2233.0675 -2233.0675 38.245983 131.971 39.943511 -57.176558 -2233.0675 0 967300 -2233.0679 -2233.0679 -4.0240782 -2.164572 -3.3569774 -6.5506852 -2233.0679 0 967400 -2233.0679 -2233.0679 -2.2159125 -1.5851634 -4.4691764 -0.59339762 -2233.0679 0 967500 -2233.0679 -2233.0679 0.52345614 0.35167766 0.61032125 0.60836951 -2233.0679 0 967600 -2233.0679 -2233.0679 0.42570684 1.5728767 -0.061774454 -0.23398169 -2233.0679 0 967653 -2233.0679 -2233.0679 -0.093272074 -0.082099498 -0.10730525 -0.09041148 -2233.0679 0 Loop time of 1.02655 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.05104407 -2233.06785959 -2233.06785959 Force two-norm initial, final = 10.9544 0.000572242 Force max component initial, final = 6.65083 0.000353483 Final line search alpha, max atom move = 1 0.000353483 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6092 | 0.6092 | 0.6092 | 0.0 | 59.34 Neigh | 0.29018 | 0.29018 | 0.29018 | 0.0 | 28.27 Comm | 0.048107 | 0.048107 | 0.048107 | 0.0 | 4.69 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.07 Other | | 0.07819 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48570 ave 48570 max 48570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48570 Ave neighs/atom = 418.707 Neighbor list builds = 306 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967653 -2231.8908 -2231.8908 1749.3044 1896.9604 -1410.7054 4761.6581 -2231.8908 0 967700 -2231.9674 -2231.9674 45.703037 84.965652 33.182356 18.961104 -2231.9674 0 967800 -2231.9719 -2231.9719 -19.525177 -52.628329 4.9204835 -10.867685 -2231.9719 0 967900 -2231.9722 -2231.9722 9.4450627 11.511303 15.288812 1.5350734 -2231.9722 0 968000 -2231.9722 -2231.9722 -60.313645 -58.478708 -49.170493 -73.291736 -2231.9722 0 968100 -2231.9722 -2231.9722 -0.21986945 -2.4442134 1.2404828 0.54412219 -2231.9722 0 968200 -2231.9722 -2231.9722 -1.3353794 -1.2166544 -1.5468947 -1.2425891 -2231.9722 0 968300 -2231.9722 -2231.9722 -0.030115069 -0.022112267 -0.073585199 0.0053522575 -2231.9722 0 968400 -2231.9722 -2231.9722 -0.00022972245 -0.00025963377 -0.0002587057 -0.00017082788 -2231.9722 0 968500 -2231.9722 -2231.9722 -1.2956264e-06 -1.2399145e-06 -1.5226798e-06 -1.1242849e-06 -2231.9722 0 968575 -2231.9722 -2231.9722 1.5801321e-08 8.0519335e-09 9.8124826e-09 2.9539547e-08 -2231.9722 0 Loop time of 2.5036 on 1 procs for 922 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 = -2231.89084622 -2231.97224896 -2231.97224896 Force two-norm initial, final = 17.8282 1.30274e-10 Force max component initial, final = 15.6816 9.72735e-11 Final line search alpha, max atom move = 1 9.72735e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7551 | 1.7551 | 1.7551 | 0.0 | 70.10 Neigh | 0.41963 | 0.41963 | 0.41963 | 0.0 | 16.76 Comm | 0.090782 | 0.090782 | 0.090782 | 0.0 | 3.63 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.05 Other | | 0.2366 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 397 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968575 -2230.2284 -2230.2284 2618.3449 1616.5514 -1029.6478 7268.131 -2230.2284 0 968600 -2230.3828 -2230.3828 -25.523562 239.88058 -51.507896 -264.94337 -2230.3828 0 968700 -2230.4021 -2230.4021 -7.5269793 -12.672265 -4.917604 -4.9910692 -2230.4021 0 968800 -2230.4028 -2230.4028 -0.76608289 -3.6079368 -3.1532212 4.4629093 -2230.4028 0 968900 -2230.4029 -2230.4029 0.95330955 -1.9594957 2.0940536 2.7253707 -2230.4029 0 969000 -2230.4029 -2230.4029 -1.0394404 -3.4356772 -1.0031672 1.3205233 -2230.4029 0 969100 -2230.4029 -2230.4029 0.084513834 0.31522816 -0.20641863 0.14473197 -2230.4029 0 969200 -2230.4029 -2230.4029 0.018590039 0.041357801 0.10523285 -0.090820534 -2230.4029 0 969300 -2230.4029 -2230.4029 -0.11646583 -0.14545359 -0.08826769 -0.11567621 -2230.4029 0 969389 -2230.4029 -2230.4029 0.011505979 0.011251457 -0.011343563 0.034610044 -2230.4029 0 Loop time of 1.83838 on 1 procs for 814 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 = -2230.22843738 -2230.40287149 -2230.40287149 Force two-norm initial, final = 25.2716 0.00016337 Force max component initial, final = 23.9436 0.000114003 Final line search alpha, max atom move = 1 0.000114003 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1994 | 1.1994 | 1.1994 | 0.0 | 65.24 Neigh | 0.42699 | 0.42699 | 0.42699 | 0.0 | 23.23 Comm | 0.085019 | 0.085019 | 0.085019 | 0.0 | 4.62 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.05 Other | | 0.1257 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48514 ave 48514 max 48514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48514 Ave neighs/atom = 418.224 Neighbor list builds = 398 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969389 -2228.3248 -2228.3248 3131.6889 1175.5125 -683.22387 8902.7781 -2228.3248 0 969400 -2228.5215 -2228.5215 1142.1241 -1055.9151 137.1801 4345.1071 -2228.5215 0 969500 -2228.571 -2228.571 2.9182768 42.507054 -0.35510637 -33.397117 -2228.571 0 969600 -2228.573 -2228.573 -19.514055 -29.311575 27.920021 -57.150611 -2228.573 0 969700 -2228.5732 -2228.5732 16.137945 42.771626 20.624735 -14.982527 -2228.5732 0 969800 -2228.5732 -2228.5732 0.80261946 0.27210225 1.2595459 0.8762102 -2228.5732 0 969900 -2228.5732 -2228.5732 0.25278258 -0.4715106 1.3345097 -0.10465139 -2228.5732 0 970000 -2228.5732 -2228.5732 -0.73411485 -0.14011097 -1.0778338 -0.98439974 -2228.5732 0 970100 -2228.5732 -2228.5732 0.0065891195 -0.16926194 0.31462237 -0.12559308 -2228.5732 0 970190 -2228.5732 -2228.5732 0.0045989828 0.014438067 -0.002732584 0.0020914655 -2228.5732 0 Loop time of 1.52798 on 1 procs for 801 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 = -2228.32482689 -2228.57321234 -2228.57321234 Force two-norm initial, final = 30.3036 5.45748e-05 Force max component initial, final = 29.3423 4.76173e-05 Final line search alpha, max atom move = 1 4.76173e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97524 | 0.97524 | 0.97524 | 0.0 | 63.83 Neigh | 0.36709 | 0.36709 | 0.36709 | 0.0 | 24.02 Comm | 0.065967 | 0.065967 | 0.065967 | 0.0 | 4.32 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.07 Other | | 0.1185 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 382 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970190 -2226.4044 -2226.4044 3295.4701 734.9247 -411.9342 9563.4197 -2226.4044 0 970200 -2226.6149 -2226.6149 -2551.271 -5162.7995 -3943.4854 1452.4719 -2226.6149 0 970300 -2226.6805 -2226.6805 -92.570934 -128.71841 -102.94479 -46.049599 -2226.6805 0 970400 -2226.6814 -2226.6814 4.0885825 5.9817799 7.0115549 -0.72758749 -2226.6814 0 970500 -2226.6815 -2226.6815 0.75630129 -4.5587849 4.5430951 2.2845937 -2226.6815 0 970600 -2226.6815 -2226.6815 -0.068218624 -0.1624984 -0.803164 0.76100653 -2226.6815 0 970700 -2226.6815 -2226.6815 -0.36314745 0.60119902 -1.1969031 -0.49373831 -2226.6815 0 970800 -2226.6815 -2226.6815 -0.068583743 0.0087072586 -0.084031975 -0.13042651 -2226.6815 0 970801 -2226.6815 -2226.6815 0.14436962 0.18044342 0.037941588 0.21472387 -2226.6815 0 Loop time of 1.295 on 1 procs for 611 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 = -2226.40441996 -2226.68154931 -2226.68154931 Force two-norm initial, final = 32.3141 0.0010942 Force max component initial, final = 31.5378 0.000708043 Final line search alpha, max atom move = 1 0.000708043 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7446 | 0.7446 | 0.7446 | 0.0 | 57.50 Neigh | 0.3994 | 0.3994 | 0.3994 | 0.0 | 30.84 Comm | 0.059279 | 0.059279 | 0.059279 | 0.0 | 4.58 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.06 Other | | 0.09074 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 411 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970801 -2224.602 -2224.602 3157.2904 268.1864 -230.65019 9434.335 -2224.602 0 970900 -2224.8649 -2224.8649 8.7724668 -66.670253 -19.013328 112.00098 -2224.8649 0 971000 -2224.8667 -2224.8667 -79.384136 -50.879255 -152.05329 -35.219863 -2224.8667 0 971100 -2224.8668 -2224.8668 2.3046442 -2.9929255 5.7455022 4.1613559 -2224.8668 0 971200 -2224.8668 -2224.8668 -0.54760735 -11.859547 8.8998963 1.3168282 -2224.8668 0 971300 -2224.8668 -2224.8668 -0.0094225329 -1.167038 1.4083355 -0.26956514 -2224.8668 0 971400 -2224.8668 -2224.8668 -0.99848759 -1.36566 -0.38198405 -1.2478187 -2224.8668 0 971500 -2224.8668 -2224.8668 -0.027517444 -0.29722406 -0.3156676 0.53033933 -2224.8668 0 971600 -2224.8668 -2224.8668 -0.086290325 -0.031752434 -0.10317245 -0.12394609 -2224.8668 0 971700 -2224.8668 -2224.8668 -0.026369009 -0.057056067 0.0049908772 -0.027041838 -2224.8668 0 971800 -2224.8668 -2224.8668 -0.10599676 -0.019135097 -0.16807179 -0.13078341 -2224.8668 0 971886 -2224.8668 -2224.8668 -0.14857132 -0.11320758 -0.22148759 -0.11101878 -2224.8668 0 Loop time of 2.1677 on 1 procs for 1085 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 = -2224.60199507 -2224.86678908 -2224.86678908 Force two-norm initial, final = 31.7846 0.00090169 Force max component initial, final = 31.1318 0.000731297 Final line search alpha, max atom move = 1 0.000731297 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3649 | 1.3649 | 1.3649 | 0.0 | 62.96 Neigh | 0.54428 | 0.54428 | 0.54428 | 0.0 | 25.11 Comm | 0.091622 | 0.091622 | 0.091622 | 0.0 | 4.23 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.06 Other | | 0.1653 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 528 Dangerous builds = 369 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971886 -2222.9751 -2222.9751 2930.7285 21.124733 -108.79164 8879.8524 -2222.9751 0 971900 -2223.1624 -2223.1624 173.80284 100.59513 92.347628 328.46576 -2223.1624 0 972000 -2223.2049 -2223.2049 11.870343 603.98198 -309.19653 -259.17443 -2223.2049 0 972100 -2223.2063 -2223.2063 -0.91017412 2.0418433 -4.4946437 -0.27772195 -2223.2063 0 972200 -2223.2064 -2223.2064 0.09141012 0.36812171 0.28551024 -0.37940159 -2223.2064 0 972300 -2223.2064 -2223.2064 -0.209966 0.10246774 -0.40402461 -0.32834113 -2223.2064 0 972400 -2223.2064 -2223.2064 0.04431924 -0.026621138 0.073973272 0.085605586 -2223.2064 0 972500 -2223.2064 -2223.2064 0.0049495591 -0.12399097 0.048528714 0.090310937 -2223.2064 0 972600 -2223.2064 -2223.2064 -0.010518903 -0.10138198 0.051852967 0.017972304 -2223.2064 0 972630 -2223.2064 -2223.2064 -0.096456583 0.062000803 -0.093411958 -0.25795859 -2223.2064 0 Loop time of 1.39213 on 1 procs for 744 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 = -2222.97507111 -2223.20638279 -2223.20638279 Force two-norm initial, final = 29.896 0.000929698 Force max component initial, final = 29.3206 0.000851727 Final line search alpha, max atom move = 1 0.000851727 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90145 | 0.90145 | 0.90145 | 0.0 | 64.75 Neigh | 0.31382 | 0.31382 | 0.31382 | 0.0 | 22.54 Comm | 0.059775 | 0.059775 | 0.059775 | 0.0 | 4.29 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.07 Other | | 0.116 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 323 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972630 -2221.5478 -2221.5478 2621.4863 -146.84306 -40.667677 8051.9696 -2221.5478 0 972700 -2221.7315 -2221.7315 138.09962 354.16408 -64.79102 124.9258 -2221.7315 0 972800 -2221.7366 -2221.7366 9.1968258 -5.0174589 9.8692441 22.738692 -2221.7366 0 972900 -2221.737 -2221.737 0.086511013 14.434351 -7.7221617 -6.4526558 -2221.737 0 973000 -2221.7371 -2221.7371 -6.1686876 7.5808821 -14.141481 -11.945464 -2221.7371 0 973100 -2221.7371 -2221.7371 -1.2236612 -1.0161937 -0.77436667 -1.8804233 -2221.7371 0 973200 -2221.7371 -2221.7371 0.15148072 0.12531607 0.2322723 0.096853793 -2221.7371 0 973300 -2221.7371 -2221.7371 -0.087435855 -0.024795727 -0.18663049 -0.050881346 -2221.7371 0 973400 -2221.7371 -2221.7371 0.012341609 0.021528347 -0.00010915217 0.015605631 -2221.7371 0 973500 -2221.7371 -2221.7371 0.00088993855 0.0024141013 -0.00028626567 0.00054198007 -2221.7371 0 973555 -2221.7371 -2221.7371 0.00055582393 0.00089619286 -0.00043745412 0.001208733 -2221.7371 0 Loop time of 1.75524 on 1 procs for 925 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 = -2221.5477648 -2221.73706433 -2221.73706433 Force two-norm initial, final = 27.1089 5.18774e-06 Force max component initial, final = 26.6033 3.99351e-06 Final line search alpha, max atom move = 1 3.99351e-06 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1466 | 1.1466 | 1.1466 | 0.0 | 65.32 Neigh | 0.38114 | 0.38114 | 0.38114 | 0.0 | 21.71 Comm | 0.073484 | 0.073484 | 0.073484 | 0.0 | 4.19 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.07 Other | | 0.1526 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 380 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973555 -2221.6815 -2221.6815 88.573 21.064546 -32.724142 277.3786 -2221.6815 0 973600 -2221.6817 -2221.6817 1.4261903 2.5782596 -3.5067044 5.2070158 -2221.6817 0 973700 -2221.6817 -2221.6817 0.49759979 0.87104915 -1.2223309 1.8440811 -2221.6817 0 973800 -2221.6817 -2221.6817 -0.11195633 -0.086480729 -0.04657361 -0.20281466 -2221.6817 0 973900 -2221.6817 -2221.6817 -0.071793957 0.45272334 -0.61050509 -0.057600121 -2221.6817 0 974000 -2221.6817 -2221.6817 0.0022960979 -0.013031105 0.0062631902 0.013656208 -2221.6817 0 974100 -2221.6817 -2221.6817 0.00018608952 0.001381146 -0.0005029088 -0.00031996864 -2221.6817 0 974187 -2221.6817 -2221.6817 -0.00048989536 -0.0011998958 -7.9958223e-05 -0.00018983208 -2221.6817 0 Loop time of 1.04053 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.68148861 -2221.68174553 -2221.68174553 Force two-norm initial, final = 0.942632 4.07445e-06 Force max component initial, final = 0.91697 3.96675e-06 Final line search alpha, max atom move = 1 3.96675e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76042 | 0.76042 | 0.76042 | 0.0 | 73.08 Neigh | 0.13471 | 0.13471 | 0.13471 | 0.0 | 12.95 Comm | 0.04376 | 0.04376 | 0.04376 | 0.0 | 4.21 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.09 Other | | 0.1006 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974187 -2220.2691 -2220.2691 2272.7814 -250.16536 -13.645894 7082.1556 -2220.2691 0 974200 -2220.3866 -2220.3866 -38.824758 52.690578 60.759349 -229.9242 -2220.3866 0 974300 -2220.4132 -2220.4132 -14.708764 13.125327 28.321866 -85.573483 -2220.4132 0 974400 -2220.4151 -2220.4151 5.8222154 5.9406243 15.83634 -4.3103183 -2220.4151 0 974500 -2220.4152 -2220.4152 -3.1370055 -46.751753 -47.578034 84.918771 -2220.4152 0 974600 -2220.4153 -2220.4153 0.3174591 -0.13465388 0.28733556 0.7996956 -2220.4153 0 974700 -2220.4153 -2220.4153 11.325617 9.4612489 10.528307 13.987294 -2220.4153 0 974800 -2220.4153 -2220.4153 -2.412928 -0.64813192 -1.0958215 -5.4948305 -2220.4153 0 974900 -2220.4153 -2220.4153 -0.0051090966 -0.08643186 0.027122653 0.043981917 -2220.4153 0 975000 -2220.4153 -2220.4153 -0.03755558 0.035962115 -0.17368843 0.025059572 -2220.4153 0 975100 -2220.4153 -2220.4153 0.024042557 0.011945575 0.00098732461 0.059194773 -2220.4153 0 975200 -2220.4153 -2220.4153 0.028648863 0.20750298 -0.0050388837 -0.11651751 -2220.4153 0 975300 -2220.4153 -2220.4153 -0.0057014784 -0.008600716 -0.0011276945 -0.0073760247 -2220.4153 0 975400 -2220.4153 -2220.4153 0.00023132118 0.0029490259 -0.0013370013 -0.000918061 -2220.4153 0 975500 -2220.4153 -2220.4153 0.00013053402 2.2172792e-05 0.0001040907 0.00026533857 -2220.4153 0 975600 -2220.4153 -2220.4153 -1.7124062e-08 -3.4972064e-07 3.6001711e-07 -6.1668651e-08 -2220.4153 0 975700 -2220.4153 -2220.4153 1.0022569e-07 2.2037992e-07 3.0324164e-08 4.9972988e-08 -2220.4153 0 975712 -2220.4153 -2220.4153 8.6635663e-09 6.5774083e-09 8.5324105e-08 -6.5910814e-08 -2220.4153 0 Loop time of 3.43027 on 1 procs for 1525 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 = -2220.26912069 -2220.41528773 -2220.41528773 Force two-norm initial, final = 23.8534 3.85439e-10 Force max component initial, final = 23.413 2.82204e-10 Final line search alpha, max atom move = 1 2.82204e-10 Iterations, force evaluations = 1525 3050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2745 | 2.2745 | 2.2745 | 0.0 | 66.31 Neigh | 0.63971 | 0.63971 | 0.63971 | 0.0 | 18.65 Comm | 0.12795 | 0.12795 | 0.12795 | 0.0 | 3.73 Output | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.02 Modify | 0.0019467 | 0.0019467 | 0.0019467 | 0.0 | 0.06 Other | | 0.3856 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 468 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975712 -2219.2404 -2219.2404 1906.5507 -322.8896 21.748227 6020.7934 -2219.2404 0 975800 -2219.3452 -2219.3452 1.0493258 6.7481123 10.528173 -14.128307 -2219.3452 0 975900 -2219.3473 -2219.3473 2.02073 3.671614 14.76793 -12.377354 -2219.3473 0 976000 -2219.3473 -2219.3473 -1.6750445 -2.9104138 -0.86196946 -1.2527502 -2219.3473 0 976100 -2219.3473 -2219.3473 1.4413796 0.50320872 3.7132261 0.10770405 -2219.3473 0 976200 -2219.3474 -2219.3474 -0.20818502 -0.22739419 -0.62823742 0.23107655 -2219.3474 0 976300 -2219.3474 -2219.3474 0.32014036 0.83496205 -0.071088033 0.19654704 -2219.3474 0 976400 -2219.3474 -2219.3474 0.057457776 0.048994143 0.07718575 0.046193433 -2219.3474 0 976500 -2219.3474 -2219.3474 0.0001393972 0.0051123552 0.0029875213 -0.007681685 -2219.3474 0 976527 -2219.3474 -2219.3474 0.0013748534 0.0013450982 0.0011995325 0.0015799296 -2219.3474 0 Loop time of 2.05358 on 1 procs for 815 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 = -2219.24039473 -2219.34735344 -2219.34735344 Force two-norm initial, final = 20.298 9.37324e-06 Force max component initial, final = 19.9145 5.22582e-06 Final line search alpha, max atom move = 1 5.22582e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1957 | 1.1957 | 1.1957 | 0.0 | 58.23 Neigh | 0.57866 | 0.57866 | 0.57866 | 0.0 | 28.18 Comm | 0.094729 | 0.094729 | 0.094729 | 0.0 | 4.61 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.06 Other | | 0.183 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 426 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976527 -2218.394 -2218.394 1560.2393 -324.82118 16.330248 4989.2089 -2218.394 0 976600 -2218.467 -2218.467 -199.62806 -253.45937 -13.349731 -332.07509 -2218.467 0 976700 -2218.4682 -2218.4682 -6.7896687 3.7676575 -9.8266301 -14.310034 -2218.4682 0 976800 -2218.4682 -2218.4682 -12.477357 -15.942382 -5.7836253 -15.706063 -2218.4682 0 976900 -2218.4682 -2218.4682 3.9509597 2.9293948 3.9677425 4.9557417 -2218.4682 0 977000 -2218.4682 -2218.4682 0.79036156 4.4775169 0.20984793 -2.3162802 -2218.4682 0 977100 -2218.4682 -2218.4682 -0.20497933 -0.46099587 -0.090066424 -0.063875688 -2218.4682 0 977200 -2218.4682 -2218.4682 0.040560442 0.13455659 -0.52626487 0.5133896 -2218.4682 0 977300 -2218.4682 -2218.4682 0.086080725 0.10053064 0.07215594 0.085555594 -2218.4682 0 977400 -2218.4682 -2218.4682 0.020117306 0.025176287 -0.0034390647 0.038614697 -2218.4682 0 977500 -2218.4682 -2218.4682 -1.3754649e-05 1.6993364e-05 -2.1392177e-05 -3.6865134e-05 -2218.4682 0 977600 -2218.4682 -2218.4682 3.178533e-06 -3.5664356e-06 -2.4759089e-06 1.5577943e-05 -2218.4682 0 977672 -2218.4682 -2218.4682 -9.8317166e-09 -6.0907484e-10 -1.1586277e-08 -1.7299797e-08 -2218.4682 0 Loop time of 2.55684 on 1 procs for 1145 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 = -2218.39396369 -2218.46820333 -2218.46820333 Force two-norm initial, final = 16.8324 8.52e-11 Force max component initial, final = 16.5099 5.72472e-11 Final line search alpha, max atom move = 1 5.72472e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7571 | 1.7571 | 1.7571 | 0.0 | 68.72 Neigh | 0.45123 | 0.45123 | 0.45123 | 0.0 | 17.65 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 4.35 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 0.06 Other | | 0.2357 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 360 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977672 -2217.7207 -2217.7207 1209.3267 -345.10868 2.8862809 3970.2025 -2217.7207 0 977700 -2217.763 -2217.763 -517.27374 -858.74353 -697.34798 4.2702783 -2217.763 0 977800 -2217.7681 -2217.7681 63.346266 -79.035203 50.597269 218.47673 -2217.7681 0 977900 -2217.7684 -2217.7684 -2.1095462 15.592494 1.8255853 -23.746719 -2217.7684 0 978000 -2217.7685 -2217.7685 6.7593284 10.265947 7.6148074 2.3972305 -2217.7685 0 978100 -2217.7685 -2217.7685 0.16135675 0.20638024 0.23169576 0.045994267 -2217.7685 0 978200 -2217.7685 -2217.7685 -0.12558683 -0.6951839 0.4344546 -0.11603119 -2217.7685 0 978300 -2217.7685 -2217.7685 -0.13717348 0.041449113 -0.30057221 -0.15239735 -2217.7685 0 978400 -2217.7685 -2217.7685 -0.3067342 -0.64148657 -0.26780665 -0.010909372 -2217.7685 0 978411 -2217.7685 -2217.7685 -0.088442389 0.00034419281 -0.16457529 -0.10109607 -2217.7685 0 Loop time of 1.52894 on 1 procs for 739 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 = -2217.72068015 -2217.768469 -2217.768469 Force two-norm initial, final = 13.418 0.000759574 Force max component initial, final = 13.1429 0.000544955 Final line search alpha, max atom move = 1 0.000544955 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95646 | 0.95646 | 0.95646 | 0.0 | 62.56 Neigh | 0.38872 | 0.38872 | 0.38872 | 0.0 | 25.42 Comm | 0.066538 | 0.066538 | 0.066538 | 0.0 | 4.35 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.06 Other | | 0.1161 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 389 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978411 -2217.2097 -2217.2097 932.02403 -240.20416 13.662013 3022.6142 -2217.2097 0 978500 -2217.2373 -2217.2373 -23.192336 -56.44548 5.4296238 -18.561152 -2217.2373 0 978600 -2217.2377 -2217.2377 1.5113171 -2.7308823 6.3373617 0.92747195 -2217.2377 0 978700 -2217.2377 -2217.2377 -0.4416183 0.5529881 1.3259025 -3.2037455 -2217.2377 0 978800 -2217.2377 -2217.2377 0.099411023 -0.29715862 0.098012596 0.4973791 -2217.2377 0 978818 -2217.2377 -2217.2377 -0.013442076 -0.011681922 -0.034409441 0.0057651333 -2217.2377 0 Loop time of 1.20429 on 1 procs for 407 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 = -2217.20974059 -2217.23774122 -2217.23774122 Force two-norm initial, final = 10.2091 0.000219759 Force max component initial, final = 10.0091 0.000113968 Final line search alpha, max atom move = 1 0.000113968 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69378 | 0.69378 | 0.69378 | 0.0 | 57.61 Neigh | 0.30921 | 0.30921 | 0.30921 | 0.0 | 25.68 Comm | 0.06314 | 0.06314 | 0.06314 | 0.0 | 5.24 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.05 Other | | 0.1375 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 234 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978818 -2216.8544 -2216.8544 627.37984 -192.29178 17.250052 2057.1812 -2216.8544 0 978900 -2216.8675 -2216.8675 40.437139 39.997217 -25.685899 107.0001 -2216.8675 0 979000 -2216.8679 -2216.8679 -8.5086031 -17.566266 4.7759001 -12.735443 -2216.8679 0 979100 -2216.8679 -2216.8679 0.15833272 0.25767142 0.12757281 0.089753917 -2216.8679 0 979200 -2216.8679 -2216.8679 -0.86240182 -0.82416407 -1.0336446 -0.72939684 -2216.8679 0 979300 -2216.8679 -2216.8679 -0.091534485 -0.10331766 -0.087123429 -0.084162369 -2216.8679 0 979400 -2216.8679 -2216.8679 -0.040708538 0.1343452 -0.11457119 -0.14189963 -2216.8679 0 979500 -2216.8679 -2216.8679 0.087184468 0.078532722 0.019717301 0.16330338 -2216.8679 0 979519 -2216.8679 -2216.8679 -0.020802561 -0.06517538 0.02591439 -0.023146693 -2216.8679 0 Loop time of 1.88153 on 1 procs for 701 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 = -2216.85438141 -2216.86791081 -2216.86791081 Force two-norm initial, final = 6.96071 0.000257917 Force max component initial, final = 6.81377 0.000215912 Final line search alpha, max atom move = 1 0.000215912 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1803 | 1.1803 | 1.1803 | 0.0 | 62.73 Neigh | 0.44188 | 0.44188 | 0.44188 | 0.0 | 23.48 Comm | 0.12479 | 0.12479 | 0.12479 | 0.0 | 6.63 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.05 Other | | 0.1335 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 288 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979519 -2216.6504 -2216.6504 352.01341 -127.92085 4.9190907 1179.042 -2216.6504 0 979600 -2216.6549 -2216.6549 -1.4350873 -13.216939 7.9857511 0.92592608 -2216.6549 0 979700 -2216.655 -2216.655 3.8482956 9.0588165 1.2635954 1.2224748 -2216.655 0 979800 -2216.655 -2216.655 0.0088525609 0.64718318 0.68247132 -1.3030968 -2216.655 0 979900 -2216.655 -2216.655 -0.024543009 -0.0089768821 -0.057350205 -0.0073019405 -2216.655 0 979971 -2216.655 -2216.655 0.0098119404 -0.0052474314 0.026970169 0.0077130837 -2216.655 0 Loop time of 0.897797 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.65044607 -2216.65496275 -2216.65496275 Force two-norm initial, final = 3.99553 0.000145664 Force max component initial, final = 3.90587 8.9353e-05 Final line search alpha, max atom move = 1 8.9353e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.561 | 0.561 | 0.561 | 0.0 | 62.49 Neigh | 0.21901 | 0.21901 | 0.21901 | 0.0 | 24.39 Comm | 0.041069 | 0.041069 | 0.041069 | 0.0 | 4.57 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.07 Other | | 0.07592 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 214 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979971 -2216.5929 -2216.5929 127.06144 16.649763 5.1941386 359.34041 -2216.5929 0 980000 -2216.5932 -2216.5932 -0.04916884 41.224686 19.823327 -61.195519 -2216.5932 0 980100 -2216.5933 -2216.5933 0.54540308 1.4723023 -1.1753794 1.3392863 -2216.5933 0 980200 -2216.5933 -2216.5933 -0.06811261 -0.43109855 -0.20018813 0.42694885 -2216.5933 0 980300 -2216.5933 -2216.5933 0.13603451 0.022084245 0.056020899 0.32999838 -2216.5933 0 980400 -2216.5933 -2216.5933 0.013975526 0.021126785 0.0025716738 0.018228119 -2216.5933 0 980475 -2216.5933 -2216.5933 0.0027877696 0.011069668 -0.016309138 0.013602778 -2216.5933 0 Loop time of 0.902264 on 1 procs for 504 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 = -2216.59286199 -2216.59326174 -2216.59326174 Force two-norm initial, final = 1.21031 8.04499e-05 Force max component initial, final = 1.19052 5.40349e-05 Final line search alpha, max atom move = 1 5.40349e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65056 | 0.65056 | 0.65056 | 0.0 | 72.10 Neigh | 0.12943 | 0.12943 | 0.12943 | 0.0 | 14.34 Comm | 0.036745 | 0.036745 | 0.036745 | 0.0 | 4.07 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.07 Other | | 0.08475 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 122 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980475 -2216.6814 -2216.6814 -183.01225 19.664348 -53.907715 -514.79338 -2216.6814 0 980500 -2216.6821 -2216.6821 4.5382613 32.573059 -24.842151 5.8838755 -2216.6821 0 980600 -2216.6822 -2216.6822 -0.32039637 -0.82912709 -0.16950086 0.037438828 -2216.6822 0 980700 -2216.6822 -2216.6822 -0.46156131 -0.49291335 -0.17095168 -0.72081891 -2216.6822 0 980800 -2216.6822 -2216.6822 -0.11287413 -0.38387653 -0.1572693 0.20252343 -2216.6822 0 980900 -2216.6822 -2216.6822 -0.40407056 -0.78378099 -0.2705695 -0.1578612 -2216.6822 0 980997 -2216.6822 -2216.6822 -0.0001264306 -0.0111391 -0.0018508096 0.012610618 -2216.6822 0 Loop time of 1.02784 on 1 procs for 522 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 = -2216.68140136 -2216.68223682 -2216.68223682 Force two-norm initial, final = 1.74229 5.69354e-05 Force max component initial, final = 1.7056 4.17809e-05 Final line search alpha, max atom move = 1 4.17809e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69133 | 0.69133 | 0.69133 | 0.0 | 67.26 Neigh | 0.19904 | 0.19904 | 0.19904 | 0.0 | 19.37 Comm | 0.044097 | 0.044097 | 0.044097 | 0.0 | 4.29 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.07 Other | | 0.09249 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 180 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980997 -2216.9172 -2216.9172 -395.21189 126.8252 -22.251305 -1290.2096 -2216.9172 0 981000 -2216.9176 -2216.9176 92.703757 -293.74178 -91.424005 663.27706 -2216.9176 0 981100 -2216.9227 -2216.9227 9.6419908 6.2601098 18.613332 4.0525306 -2216.9227 0 981200 -2216.9229 -2216.9229 2.9319356 1.1155183 5.2254477 2.4548409 -2216.9229 0 981300 -2216.9229 -2216.9229 -0.15838782 1.5977532 -0.61062851 -1.4622882 -2216.9229 0 981400 -2216.9229 -2216.9229 -0.26556296 -0.59480147 0.22085884 -0.42274624 -2216.9229 0 981500 -2216.9229 -2216.9229 -0.10490393 -0.20094669 -0.231199 0.11743391 -2216.9229 0 981600 -2216.9229 -2216.9229 0.017768888 0.02029568 -0.016470965 0.049481948 -2216.9229 0 981695 -2216.9229 -2216.9229 -0.041463085 -0.011085507 -0.042200311 -0.071103436 -2216.9229 0 Loop time of 1.41398 on 1 procs for 698 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 = -2216.91720184 -2216.92287029 -2216.92287029 Force two-norm initial, final = 4.36768 0.000296199 Force max component initial, final = 4.27448 0.000235566 Final line search alpha, max atom move = 1 0.000235566 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90411 | 0.90411 | 0.90411 | 0.0 | 63.94 Neigh | 0.32651 | 0.32651 | 0.32651 | 0.0 | 23.09 Comm | 0.058497 | 0.058497 | 0.058497 | 0.0 | 4.14 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.06 Other | | 0.1238 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 290 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981695 -2217.3063 -2217.3063 -649.94401 159.36153 -21.120481 -2088.0731 -2217.3063 0 981700 -2217.3156 -2217.3156 -998.18697 -537.81272 -568.29562 -1888.4526 -2217.3156 0 981800 -2217.321 -2217.321 -147.37987 -178.34444 -94.798725 -168.99644 -2217.321 0 981900 -2217.3214 -2217.3214 -3.0096073 -3.2765656 7.6049162 -13.357172 -2217.3214 0 982000 -2217.3214 -2217.3214 -1.3882584 -2.2570518 1.9482682 -3.8559918 -2217.3214 0 982100 -2217.3214 -2217.3214 0.49401725 -1.5325666 2.8085493 0.20606906 -2217.3214 0 982183 -2217.3214 -2217.3214 -0.12224968 -0.14609126 -0.22995029 0.0092925101 -2217.3214 0 Loop time of 1.15153 on 1 procs for 488 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 = -2217.30629976 -2217.3213702 -2217.3213702 Force two-norm initial, final = 7.05422 0.00127547 Force max component initial, final = 6.91705 0.000761619 Final line search alpha, max atom move = 1 0.000761619 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63872 | 0.63872 | 0.63872 | 0.0 | 55.47 Neigh | 0.34989 | 0.34989 | 0.34989 | 0.0 | 30.39 Comm | 0.050471 | 0.050471 | 0.050471 | 0.0 | 4.38 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.06 Other | | 0.1116 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 306 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982183 -2217.8528 -2217.8528 -892.44792 226.18406 -5.7246633 -2897.8032 -2217.8528 0 982200 -2217.8762 -2217.8762 16.451125 -11.085219 -182.59137 243.02997 -2217.8762 0 982300 -2217.8816 -2217.8816 -78.371897 -68.56849 -32.584016 -133.96318 -2217.8816 0 982400 -2217.882 -2217.882 2.3907092 2.4369402 0.95530737 3.7798801 -2217.882 0 982500 -2217.882 -2217.882 -1.5291911 -0.93755631 -2.3592785 -1.2907385 -2217.882 0 982600 -2217.882 -2217.882 -0.16160351 -0.29514643 -0.030038178 -0.15962591 -2217.882 0 982700 -2217.882 -2217.882 -0.50576881 -0.45998412 -0.76844717 -0.28887515 -2217.882 0 982800 -2217.882 -2217.882 0.032600585 0.086088473 0.03806303 -0.026349747 -2217.882 0 982900 -2217.882 -2217.882 0.023837271 -0.12975239 0.21869186 -0.017427657 -2217.882 0 982984 -2217.882 -2217.882 -0.0067280828 0.0053845763 -0.013872205 -0.011696619 -2217.882 0 Loop time of 1.77544 on 1 procs for 801 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 = -2217.85282055 -2217.8820402 -2217.8820402 Force two-norm initial, final = 9.78689 6.7888e-05 Force max component initial, final = 9.59764 4.59348e-05 Final line search alpha, max atom move = 1 4.59348e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0823 | 1.0823 | 1.0823 | 0.0 | 60.96 Neigh | 0.47288 | 0.47288 | 0.47288 | 0.0 | 26.63 Comm | 0.075037 | 0.075037 | 0.075037 | 0.0 | 4.23 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.07 Other | | 0.1438 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 390 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982984 -2218.5648 -2218.5648 -1141.8507 260.32783 -7.0405293 -3678.8394 -2218.5648 0 983000 -2218.6033 -2218.6033 -200.87032 797.30223 292.9815 -1692.8947 -2218.6033 0 983100 -2218.6124 -2218.6124 -78.712743 54.515392 -201.69676 -88.95686 -2218.6124 0 983200 -2218.6129 -2218.6129 -8.6728721 -7.5608538 -6.2924437 -12.165319 -2218.6129 0 983300 -2218.6129 -2218.6129 -2.6794986 -3.5830657 -0.27528241 -4.1801478 -2218.6129 0 983400 -2218.6129 -2218.6129 -0.25471491 -0.33221821 -0.17098625 -0.26094027 -2218.6129 0 983500 -2218.6129 -2218.6129 -0.0093162233 -0.069963428 -0.091728379 0.13374314 -2218.6129 0 983600 -2218.6129 -2218.6129 0.028567601 0.0048194874 0.054994526 0.025888789 -2218.6129 0 983626 -2218.6129 -2218.6129 0.0018023701 0.010402631 -0.0021140672 -0.0028814535 -2218.6129 0 Loop time of 1.87218 on 1 procs for 642 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 = -2218.56479132 -2218.61288101 -2218.61288101 Force two-norm initial, final = 12.4177 0.000199316 Force max component initial, final = 12.1814 4.06184e-05 Final line search alpha, max atom move = 1 4.06184e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1472 | 1.1472 | 1.1472 | 0.0 | 61.27 Neigh | 0.45829 | 0.45829 | 0.45829 | 0.0 | 24.48 Comm | 0.074986 | 0.074986 | 0.074986 | 0.0 | 4.01 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.05 Other | | 0.1907 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 350 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983626 -2219.4525 -2219.4525 -1377.9357 298.71687 3.4564768 -4435.9804 -2219.4525 0 983700 -2219.5206 -2219.5206 -109.32192 40.380731 -295.47364 -72.872861 -2219.5206 0 983800 -2219.5239 -2219.5239 -31.307125 -50.686886 -105.87942 62.644927 -2219.5239 0 983900 -2219.5242 -2219.5242 0.059948855 9.0947579 -9.544477 0.62956568 -2219.5242 0 984000 -2219.5243 -2219.5243 -5.7653072 6.4058791 -12.176573 -11.525228 -2219.5243 0 984100 -2219.5243 -2219.5243 1.1032415 1.5036198 1.2719979 0.53410689 -2219.5243 0 984200 -2219.5243 -2219.5243 -0.066448389 -0.19791726 -0.032793312 0.031365408 -2219.5243 0 984300 -2219.5243 -2219.5243 -0.0070498751 0.0088564155 -0.02803932 -0.0019667207 -2219.5243 0 984350 -2219.5243 -2219.5243 -0.0031361044 -0.0030097979 -0.0032984811 -0.0031000344 -2219.5243 0 Loop time of 1.80299 on 1 procs for 724 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 = -2219.45250547 -2219.52426509 -2219.52426509 Force two-norm initial, final = 14.9702 2.79197e-05 Force max component initial, final = 14.6837 1.09146e-05 Final line search alpha, max atom move = 1 1.09146e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0269 | 1.0269 | 1.0269 | 0.0 | 56.96 Neigh | 0.5722 | 0.5722 | 0.5722 | 0.0 | 31.74 Comm | 0.074127 | 0.074127 | 0.074127 | 0.0 | 4.11 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.06 Other | | 0.1284 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 440 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984350 -2220.5265 -2220.5265 -1643.2607 267.00631 1.1734035 -5197.9619 -2220.5265 0 984400 -2220.6233 -2220.6233 144.36105 -275.80422 363.51641 345.37096 -2220.6233 0 984500 -2220.6268 -2220.6268 9.6665563 0.78649959 -84.877825 113.09099 -2220.6268 0 984600 -2220.6271 -2220.6271 1.4165847 6.0729622 0.30723948 -2.1304476 -2220.6271 0 984700 -2220.6271 -2220.6271 8.7403605 8.1876643 -0.09728864 18.130706 -2220.6271 0 984800 -2220.6271 -2220.6271 0.59486871 -1.3176608 -0.098170064 3.200437 -2220.6271 0 984896 -2220.6271 -2220.6271 -0.11206536 -0.12391812 -0.05042956 -0.1618484 -2220.6271 0 Loop time of 1.6634 on 1 procs for 546 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 = -2220.52646198 -2220.62708778 -2220.62708778 Force two-norm initial, final = 17.5237 0.000885398 Force max component initial, final = 17.1992 0.000535531 Final line search alpha, max atom move = 1 0.000535531 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93534 | 0.93534 | 0.93534 | 0.0 | 56.23 Neigh | 0.54831 | 0.54831 | 0.54831 | 0.0 | 32.96 Comm | 0.082561 | 0.082561 | 0.082561 | 0.0 | 4.96 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.05 Other | | 0.09621 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 449 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984896 -2221.795 -2221.795 -1906.467 198.64472 8.9864177 -5927.0322 -2221.795 0 984900 -2221.8446 -2221.8446 636.99888 3419.5865 4808.7337 -6317.3235 -2221.8446 0 985000 -2221.926 -2221.926 -220.98694 -201.8066 -284.53544 -176.6188 -2221.926 0 985100 -2221.9288 -2221.9288 -1.8826964 0.45608472 -2.4099043 -3.6942698 -2221.9288 0 985200 -2221.9288 -2221.9288 -4.2381669 -4.6819408 -3.4047989 -4.6277612 -2221.9288 0 985300 -2221.9289 -2221.9289 0.95444774 0.17417399 2.647564 0.041605248 -2221.9289 0 985400 -2221.9289 -2221.9289 0.24151532 0.066408339 0.60547873 0.052658905 -2221.9289 0 985500 -2221.9289 -2221.9289 0.016763598 -0.077276941 0.0025996114 0.12496812 -2221.9289 0 985600 -2221.9289 -2221.9289 0.023524675 -0.19170724 0.069423847 0.19285742 -2221.9289 0 985641 -2221.9289 -2221.9289 0.029068018 0.03466196 0.023570948 0.028971147 -2221.9289 0 Loop time of 1.591 on 1 procs for 745 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.79504048 -2221.92885588 -2221.92885588 Force two-norm initial, final = 19.965 0.000191984 Force max component initial, final = 19.6026 0.00011457 Final line search alpha, max atom move = 1 0.00011457 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0052 | 1.0052 | 1.0052 | 0.0 | 63.18 Neigh | 0.37331 | 0.37331 | 0.37331 | 0.0 | 23.46 Comm | 0.069766 | 0.069766 | 0.069766 | 0.0 | 4.39 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.07 Other | | 0.1415 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 326 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985641 -2223.2624 -2223.2624 -2170.6244 89.029892 42.402803 -6643.3058 -2223.2624 0 985700 -2223.425 -2223.425 -186.72608 -198.9993 -547.15493 185.97599 -2223.425 0 985800 -2223.4324 -2223.4324 -97.320452 -71.477766 23.988324 -244.47191 -2223.4324 0 985900 -2223.4325 -2223.4325 -7.1128762 -18.745615 -5.8981899 3.3051758 -2223.4325 0 986000 -2223.4325 -2223.4325 -6.087624 -3.5314343 -1.3302732 -13.401165 -2223.4325 0 986100 -2223.4325 -2223.4325 0.11611361 17.145422 -28.59272 11.795639 -2223.4325 0 986200 -2223.4325 -2223.4325 -0.27142156 -0.70160056 -0.32880094 0.21613681 -2223.4325 0 986300 -2223.4325 -2223.4325 0.12071177 -0.12703207 -0.12444375 0.61361114 -2223.4325 0 986400 -2223.4325 -2223.4325 0.019705473 0.026807169 -0.044389076 0.076698327 -2223.4325 0 986500 -2223.4325 -2223.4325 0.060477782 -0.014319338 0.055042513 0.14071017 -2223.4325 0 986600 -2223.4325 -2223.4325 0.073968765 0.19565074 0.13390321 -0.10764766 -2223.4325 0 986700 -2223.4325 -2223.4325 0.0060556089 -0.17191944 0.0062410623 0.18384521 -2223.4325 0 986794 -2223.4325 -2223.4325 0.022034512 0.063010642 0.01698711 -0.013894218 -2223.4325 0 Loop time of 2.49028 on 1 procs for 1153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.26235637 -2223.43251738 -2223.43251738 Force two-norm initial, final = 22.3604 0.000233218 Force max component initial, final = 21.96 0.000208147 Final line search alpha, max atom move = 1 0.000208147 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5935 | 1.5935 | 1.5935 | 0.0 | 63.99 Neigh | 0.55868 | 0.55868 | 0.55868 | 0.0 | 22.43 Comm | 0.10907 | 0.10907 | 0.10907 | 0.0 | 4.38 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.01 Modify | 0.0017319 | 0.0017319 | 0.0017319 | 0.0 | 0.07 Other | | 0.2269 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 482 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986794 -2224.9207 -2224.9207 -2387.0579 -91.703709 80.82005 -7150.2899 -2224.9207 0 986800 -2225.0556 -2225.0556 497.01646 746.55811 746.871 -2.3797202 -2225.0556 0 986900 -2225.1221 -2225.1221 199.45842 660.57112 22.388873 -84.584739 -2225.1221 0 987000 -2225.1247 -2225.1247 50.029494 68.11033 76.724332 5.2538212 -2225.1247 0 987100 -2225.1248 -2225.1248 2.6365415 4.9320234 0.2496132 2.727988 -2225.1248 0 987200 -2225.1248 -2225.1248 -0.19446071 -0.70094232 -0.19976376 0.31732395 -2225.1248 0 987300 -2225.1248 -2225.1248 -0.21587202 -0.27116703 0.30970914 -0.68615816 -2225.1248 0 987400 -2225.1248 -2225.1248 0.12288814 0.47711188 0.039216103 -0.14766356 -2225.1248 0 987417 -2225.1248 -2225.1248 -0.090547055 -0.0012373471 -0.13335229 -0.13705153 -2225.1248 0 Loop time of 1.54524 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.92073466 -2225.12481904 -2225.12481904 Force two-norm initial, final = 24.0722 0.000646315 Force max component initial, final = 23.6221 0.000452788 Final line search alpha, max atom move = 1 0.000452788 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84992 | 0.84992 | 0.84992 | 0.0 | 55.00 Neigh | 0.50021 | 0.50021 | 0.50021 | 0.0 | 32.37 Comm | 0.071737 | 0.071737 | 0.071737 | 0.0 | 4.64 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.06 Other | | 0.1222 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 431 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987417 -2226.7357 -2226.7357 -2524.1806 -290.63065 197.40434 -7479.3153 -2226.7357 0 987500 -2226.9626 -2226.9626 -204.99337 -100.47303 91.479707 -605.98679 -2226.9626 0 987600 -2226.9647 -2226.9647 -20.933634 27.813737 -100.7206 10.105964 -2226.9647 0 987700 -2226.965 -2226.965 8.7305473 10.951547 9.9872801 5.2528152 -2226.965 0 987800 -2226.965 -2226.965 1.7165496 1.6908325 -0.89150686 4.3503232 -2226.965 0 987900 -2226.965 -2226.965 -0.13884453 -0.43869509 0.40960503 -0.38744352 -2226.965 0 988000 -2226.965 -2226.965 1.8546097 1.6874379 1.1519404 2.7244508 -2226.965 0 988100 -2226.965 -2226.965 -0.011278272 -0.02060965 0.039915359 -0.053140526 -2226.965 0 988200 -2226.965 -2226.965 0.0013080185 -0.0013103883 0.0063392563 -0.0011048126 -2226.965 0 988300 -2226.965 -2226.965 0.0052656865 0.016769191 -0.010165896 0.0091937637 -2226.965 0 988400 -2226.965 -2226.965 3.7224274e-05 -0.00041382214 0.0012888937 -0.00076339875 -2226.965 0 988498 -2226.965 -2226.965 -2.1973759e-08 3.1201884e-06 -6.4697667e-06 3.2836571e-06 -2226.965 0 Loop time of 2.19904 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.73573989 -2226.96500387 -2226.96500387 Force two-norm initial, final = 25.2046 5.12796e-08 Force max component initial, final = 24.6936 2.1348e-08 Final line search alpha, max atom move = 1 2.1348e-08 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4279 | 1.4279 | 1.4279 | 0.0 | 64.93 Neigh | 0.47272 | 0.47272 | 0.47272 | 0.0 | 21.50 Comm | 0.096551 | 0.096551 | 0.096551 | 0.0 | 4.39 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.01 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.06 Other | | 0.2002 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 419 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988498 -2228.6319 -2228.6319 -2576.5561 -597.1698 354.15984 -7486.6582 -2228.6319 0 988500 -2228.6422 -2228.6422 -743.3009 -1003.3201 -1059.8445 -166.73807 -2228.6422 0 988600 -2228.8634 -2228.8634 -635.23449 -384.67724 -1005.0439 -515.98233 -2228.8634 0 988700 -2228.8672 -2228.8672 -107.29544 -131.14705 -246.09639 55.357123 -2228.8672 0 988800 -2228.8676 -2228.8676 -1.4808213 -1.7517688 -24.124792 21.434097 -2228.8676 0 988900 -2228.8676 -2228.8676 5.1596142 -1.2363992 8.2192576 8.4959842 -2228.8676 0 989000 -2228.8676 -2228.8676 -1.2389391 -4.5669489 -2.5726917 3.4228233 -2228.8676 0 989100 -2228.8676 -2228.8676 -1.1868702 -1.1204668 -2.1503261 -0.28981778 -2228.8676 0 989200 -2228.8676 -2228.8676 0.097876459 0.093683134 0.11937352 0.080572724 -2228.8676 0 989300 -2228.8676 -2228.8676 0.065426746 0.053888719 0.024124166 0.11826735 -2228.8676 0 989400 -2228.8676 -2228.8676 -0.018848083 -0.040077658 -0.056276511 0.03980992 -2228.8676 0 989500 -2228.8676 -2228.8676 0.00022755342 0.0077173256 -0.017424573 0.010389908 -2228.8676 0 989600 -2228.8676 -2228.8676 0.011262426 0.012856227 0.018132852 0.0027981996 -2228.8676 0 989677 -2228.8676 -2228.8676 -0.00084546049 -0.0030325434 0.0034381635 -0.0029420016 -2228.8676 0 Loop time of 2.49142 on 1 procs for 1179 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 = -2228.63191868 -2228.86761885 -2228.86761885 Force two-norm initial, final = 25.3081 1.86756e-05 Force max component initial, final = 24.7021 1.13372e-05 Final line search alpha, max atom move = 1 1.13372e-05 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6308 | 1.6308 | 1.6308 | 0.0 | 65.46 Neigh | 0.52611 | 0.52611 | 0.52611 | 0.0 | 21.12 Comm | 0.10453 | 0.10453 | 0.10453 | 0.0 | 4.20 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.02 Modify | 0.0018227 | 0.0018227 | 0.0018227 | 0.0 | 0.07 Other | | 0.2277 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 Neighbor list builds = 438 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989677 -2230.4792 -2230.4792 -2459.0994 -970.11799 591.27201 -6998.4521 -2230.4792 0 989700 -2230.6592 -2230.6592 440.55412 2166.76 429.27864 -1274.3763 -2230.6592 0 989800 -2230.6848 -2230.6848 -14.569766 -10.506282 0.44603943 -33.649056 -2230.6848 0 989900 -2230.6876 -2230.6876 12.746128 12.488419 6.5997099 19.150255 -2230.6876 0 990000 -2230.6876 -2230.6876 0.5996371 -0.70737168 1.8776646 0.62861842 -2230.6876 0 990100 -2230.6877 -2230.6877 5.0032996 5.9597846 3.4419676 5.6081465 -2230.6877 0 990200 -2230.6877 -2230.6877 -0.16600185 -0.16902022 -0.17211991 -0.15686544 -2230.6877 0 990300 -2230.6877 -2230.6877 -0.28469574 -0.40034306 0.16669752 -0.62044167 -2230.6877 0 990400 -2230.6877 -2230.6877 -0.0065356028 -0.010216615 -0.022975701 0.013585508 -2230.6877 0 990500 -2230.6877 -2230.6877 -6.1915294e-05 -5.7696987e-05 -8.2034927e-05 -4.6013967e-05 -2230.6877 0 990600 -2230.6877 -2230.6877 7.2714863e-08 -1.0833932e-06 3.3397536e-07 9.675624e-07 -2230.6877 0 990700 -2230.6877 -2230.6877 2.9277602e-08 1.8826696e-07 9.8329529e-08 -1.9876368e-07 -2230.6877 0 990718 -2230.6877 -2230.6877 -2.6103804e-08 -1.3177929e-07 -5.4554984e-08 1.0802286e-07 -2230.6877 0 Loop time of 2.25811 on 1 procs for 1041 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 = -2230.47917332 -2230.68765754 -2230.68765754 Force two-norm initial, final = 23.8591 6.41044e-10 Force max component initial, final = 23.0767 4.34249e-10 Final line search alpha, max atom move = 1 4.34249e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4501 | 1.4501 | 1.4501 | 0.0 | 64.22 Neigh | 0.50591 | 0.50591 | 0.50591 | 0.0 | 22.40 Comm | 0.096859 | 0.096859 | 0.096859 | 0.0 | 4.29 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.02 Modify | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 0.07 Other | | 0.2032 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 423 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990718 -2232.076 -2232.076 -2133.5889 -1386.3525 900.92512 -5915.3395 -2232.076 0 990800 -2232.2179 -2232.2179 -108.22156 -4.7303613 112.13704 -432.07135 -2232.2179 0 990900 -2232.2227 -2232.2227 21.698685 86.673532 -19.108369 -2.4691081 -2232.2227 0 991000 -2232.2228 -2232.2228 -5.7306191 7.8152369 -11.374997 -13.632097 -2232.2228 0 991100 -2232.2228 -2232.2228 -1.9567665 -1.5789692 -2.6269022 -1.6644281 -2232.2228 0 991200 -2232.2228 -2232.2228 0.71951687 0.40701487 0.89581839 0.85571735 -2232.2228 0 991300 -2232.2228 -2232.2228 -0.56598719 -0.19466361 -0.95482754 -0.54847041 -2232.2228 0 991400 -2232.2228 -2232.2228 -0.035232649 -0.63314658 0.60466469 -0.07721605 -2232.2228 0 991500 -2232.2228 -2232.2228 0.0052330406 0.002890669 0.0049271532 0.0078812996 -2232.2228 0 991600 -2232.2228 -2232.2228 0.025892443 0.034931034 0.01699909 0.025747204 -2232.2228 0 991700 -2232.2228 -2232.2228 0.012372609 0.022664263 0.000663108 0.013790455 -2232.2228 0 991800 -2232.2228 -2232.2228 -0.017564884 -0.0094366305 -0.024635492 -0.01862253 -2232.2228 0 991900 -2232.2228 -2232.2228 2.0798457e-06 3.3433322e-05 1.5907608e-05 -4.3101392e-05 -2232.2228 0 992000 -2232.2228 -2232.2228 1.0322874e-07 -2.3874855e-07 -1.9190874e-06 2.4675222e-06 -2232.2228 0 992100 -2232.2228 -2232.2228 -5.6227738e-07 -8.0960805e-07 8.4091817e-06 -9.2864058e-06 -2232.2228 0 992196 -2232.2228 -2232.2228 6.4934574e-08 1.927892e-08 -3.8560932e-08 2.1408573e-07 -2232.2228 0 Loop time of 3.34237 on 1 procs for 1478 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 = -2232.07597807 -2232.22282018 -2232.22282018 Force two-norm initial, final = 20.6418 7.81252e-10 Force max component initial, final = 19.4942 7.05613e-10 Final line search alpha, max atom move = 1 7.05613e-10 Iterations, force evaluations = 1478 2956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2338 | 2.2338 | 2.2338 | 0.0 | 66.83 Neigh | 0.6678 | 0.6678 | 0.6678 | 0.0 | 19.98 Comm | 0.15102 | 0.15102 | 0.15102 | 0.0 | 4.52 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Modify | 0.0019882 | 0.0019882 | 0.0019882 | 0.0 | 0.06 Other | | 0.2873 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 504 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992196 -2233.1978 -2233.1978 -1523.6391 -1833.9698 1305.718 -4042.6656 -2233.1978 0 992200 -2233.2151 -2233.2151 -1435.3734 1425.1353 622.1407 -6353.3963 -2233.2151 0 992300 -2233.2657 -2233.2657 34.858601 28.751755 28.724102 47.099946 -2233.2657 0 992400 -2233.266 -2233.266 -15.879094 -19.914264 5.5761429 -33.299162 -2233.266 0 992500 -2233.266 -2233.266 -0.58715633 3.9512068 -0.60429519 -5.1083806 -2233.266 0 992600 -2233.266 -2233.266 0.11529703 -0.037421407 0.03166939 0.35164312 -2233.266 0 992700 -2233.266 -2233.266 -0.17400336 -0.25785907 -0.12132759 -0.14282342 -2233.266 0 992800 -2233.266 -2233.266 -0.10523577 -0.072124037 -0.16153647 -0.082046795 -2233.266 0 992900 -2233.266 -2233.266 -1.765584e-05 0.00018818866 -0.0007906471 0.00054949092 -2233.266 0 993000 -2233.266 -2233.266 -1.2049911e-07 -1.967558e-07 -1.6988711e-07 5.145584e-09 -2233.266 0 993063 -2233.266 -2233.266 1.871856e-08 -2.3250568e-08 1.6519873e-07 -8.579248e-08 -2233.266 0 Loop time of 1.88257 on 1 procs for 867 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 = -2233.19777067 -2233.26599549 -2233.26599549 Force two-norm initial, final = 15.4978 6.82581e-10 Force max component initial, final = 13.3167 5.43882e-10 Final line search alpha, max atom move = 1 5.43882e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2246 | 1.2246 | 1.2246 | 0.0 | 65.05 Neigh | 0.40686 | 0.40686 | 0.40686 | 0.0 | 21.61 Comm | 0.078839 | 0.078839 | 0.078839 | 0.0 | 4.19 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.06 Other | | 0.1708 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 315 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993063 -2233.6862 -2233.6862 -625.0608 -1901.06 1705.8822 -1680.0046 -2233.6862 0 993100 -2233.6983 -2233.6983 15.784568 26.259613 12.053196 9.0408947 -2233.6983 0 993200 -2233.6991 -2233.6991 -10.061252 -13.282435 -11.911152 -4.9901701 -2233.6991 0 993300 -2233.6992 -2233.6992 -0.2762537 1.5418118 0.4003881 -2.7709609 -2233.6992 0 993400 -2233.6992 -2233.6992 -1.8964341 -1.0406007 -0.8761144 -3.7725873 -2233.6992 0 993500 -2233.6992 -2233.6992 -0.035083017 -0.010835403 -0.007814936 -0.086598711 -2233.6992 0 993600 -2233.6992 -2233.6992 -0.05771576 -0.042548491 -0.1072168 -0.023381987 -2233.6992 0 993685 -2233.6992 -2233.6992 -0.0061756321 -0.0021091295 -0.012721004 -0.0036967625 -2233.6992 0 Loop time of 1.36544 on 1 procs for 622 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 = -2233.68616851 -2233.69916483 -2233.69916483 Force two-norm initial, final = 10.1376 4.52241e-05 Force max component initial, final = 6.26026 4.18743e-05 Final line search alpha, max atom move = 1 4.18743e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87777 | 0.87777 | 0.87777 | 0.0 | 64.28 Neigh | 0.30608 | 0.30608 | 0.30608 | 0.0 | 22.42 Comm | 0.059322 | 0.059322 | 0.059322 | 0.0 | 4.34 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.07 Other | | 0.1211 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 Neighbor list builds = 272 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993685 -2233.5627 -2233.5627 203.41747 -1895.3388 1965.7958 539.7955 -2233.5627 0 993700 -2233.5654 -2233.5654 -9.7574663 0.70825593 -41.245881 11.265226 -2233.5654 0 993800 -2233.5656 -2233.5656 -13.026373 -10.128868 -19.878552 -9.0716998 -2233.5656 0 993900 -2233.5656 -2233.5656 0.33216578 0.02267458 1.0261269 -0.05230413 -2233.5656 0 994000 -2233.5656 -2233.5656 0.16995988 -0.41398455 0.18059458 0.74326962 -2233.5656 0 994092 -2233.5656 -2233.5656 0.033511573 0.078658927 -0.037185806 0.059061597 -2233.5656 0 Loop time of 1.09476 on 1 procs for 407 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 = -2233.56272991 -2233.56558351 -2233.56558351 Force two-norm initial, final = 9.17323 0.000373041 Force max component initial, final = 6.47267 0.000259078 Final line search alpha, max atom move = 1 0.000259078 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6916 | 0.6916 | 0.6916 | 0.0 | 63.17 Neigh | 0.24512 | 0.24512 | 0.24512 | 0.0 | 22.39 Comm | 0.047711 | 0.047711 | 0.047711 | 0.0 | 4.36 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.05 Other | | 0.1097 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 Neighbor list builds = 214 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994092 -2233.0151 -2233.0151 823.58057 -1728.7511 2026.2882 2173.2046 -2233.0151 0 994100 -2233.0289 -2233.0289 -100.71836 86.982837 -227.02452 -162.11338 -2233.0289 0 994200 -2233.0341 -2233.0341 -2.4322483 7.0852804 1.0648304 -15.446856 -2233.0341 0 994300 -2233.0343 -2233.0343 -1.1866272 -1.2448497 -1.0935578 -1.2214741 -2233.0343 0 994400 -2233.0343 -2233.0343 -0.78282774 -2.6082702 -0.36183406 0.62162109 -2233.0343 0 994500 -2233.0343 -2233.0343 4.8829456 14.649959 4.2030557 -4.2041781 -2233.0343 0 994600 -2233.0343 -2233.0343 0.60979926 0.77085028 -0.055473769 1.1140213 -2233.0343 0 994700 -2233.0343 -2233.0343 -0.15667755 0.1356271 -0.31729095 -0.2883688 -2233.0343 0 994800 -2233.0343 -2233.0343 -0.12221304 -0.15491592 -0.13805789 -0.073665313 -2233.0343 0 994880 -2233.0343 -2233.0343 0.11906442 0.33335879 -0.0085114667 0.03234593 -2233.0343 0 Loop time of 1.78271 on 1 procs for 788 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 = -2233.01507544 -2233.03429924 -2233.03429924 Force two-norm initial, final = 11.4241 0.00111133 Force max component initial, final = 7.15586 0.00109812 Final line search alpha, max atom move = 1 0.00109812 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1066 | 1.1066 | 1.1066 | 0.0 | 62.07 Neigh | 0.46033 | 0.46033 | 0.46033 | 0.0 | 25.82 Comm | 0.092344 | 0.092344 | 0.092344 | 0.0 | 5.18 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.06 Other | | 0.1222 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 328 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994880 -2232.2721 -2232.2721 1199.3976 -1399.597 1917.4638 3080.3261 -2232.2721 0 994900 -2232.3026 -2232.3026 27.772684 101.3654 -93.856031 75.808685 -2232.3026 0 995000 -2232.307 -2232.307 35.909393 -118.65314 55.074891 171.30643 -2232.307 0 995100 -2232.3072 -2232.3072 -6.1315254 -15.647215 -10.478737 7.7313754 -2232.3072 0 995200 -2232.3073 -2232.3073 -8.8561834 -8.6724971 -13.526837 -4.3692158 -2232.3073 0 995300 -2232.3073 -2232.3073 0.24553183 -0.43165484 2.7798838 -1.6116334 -2232.3073 0 995400 -2232.3073 -2232.3073 -0.18534066 -0.046569113 -0.28400293 -0.22544993 -2232.3073 0 995500 -2232.3073 -2232.3073 -0.061783042 -0.013366556 -0.32033351 0.14835094 -2232.3073 0 995600 -2232.3073 -2232.3073 -0.15782547 -0.30084012 -0.035583511 -0.13705278 -2232.3073 0 995700 -2232.3073 -2232.3073 0.066243194 0.016349627 0.10118318 0.081196777 -2232.3073 0 995800 -2232.3073 -2232.3073 0.012725913 0.030418307 -0.00082346683 0.0085829001 -2232.3073 0 995819 -2232.3073 -2232.3073 0.0016535154 0.0019813495 -0.0029009616 0.0058801582 -2232.3073 0 Loop time of 2.59194 on 1 procs for 939 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 = -2232.27208613 -2232.30725673 -2232.30725673 Force two-norm initial, final = 12.9861 4.0907e-05 Force max component initial, final = 10.1443 1.93639e-05 Final line search alpha, max atom move = 1 1.93639e-05 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6581 | 1.6581 | 1.6581 | 0.0 | 63.97 Neigh | 0.64466 | 0.64466 | 0.64466 | 0.0 | 24.87 Comm | 0.080437 | 0.080437 | 0.080437 | 0.0 | 3.10 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.05 Other | | 0.2072 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 392 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995819 -2231.5107 -2231.5107 1296.7208 -1142.7229 1692.8072 3340.078 -2231.5107 0 995900 -2231.5485 -2231.5485 -40.309373 -91.947004 -3.6111238 -25.36999 -2231.5485 0 996000 -2231.5493 -2231.5493 5.7512274 11.309039 0.99412773 4.9505157 -2231.5493 0 996100 -2231.5494 -2231.5494 -1.568581 1.275986 -1.1379988 -4.8437302 -2231.5494 0 996200 -2231.5494 -2231.5494 -0.1087599 -0.11065784 -0.12381322 -0.091808637 -2231.5494 0 996300 -2231.5494 -2231.5494 -0.51243262 0.063582833 -0.56017538 -1.0407053 -2231.5494 0 996400 -2231.5494 -2231.5494 -0.00097652775 -0.26145207 -0.4532792 0.71180169 -2231.5494 0 996500 -2231.5494 -2231.5494 -0.017006575 0.028590658 -0.059720372 -0.019890011 -2231.5494 0 996600 -2231.5494 -2231.5494 0.10492623 0.11774001 0.073943552 0.12309512 -2231.5494 0 996700 -2231.5494 -2231.5494 0.010359504 0.01345594 -0.0031332084 0.020755781 -2231.5494 0 996715 -2231.5494 -2231.5494 -0.013465089 -0.061428787 -0.0080906014 0.029124121 -2231.5494 0 Loop time of 2.20834 on 1 procs for 896 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 = -2231.51071366 -2231.54941043 -2231.54941043 Force two-norm initial, final = 13.0924 0.000246557 Force max component initial, final = 11.0021 0.000202423 Final line search alpha, max atom move = 1 0.000202423 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5552 | 1.5552 | 1.5552 | 0.0 | 70.42 Neigh | 0.38965 | 0.38965 | 0.38965 | 0.0 | 17.64 Comm | 0.072916 | 0.072916 | 0.072916 | 0.0 | 3.30 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.06 Other | | 0.1891 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 314 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996715 -2230.8364 -2230.8364 1114.121 -912.45992 1338.1856 2916.6373 -2230.8364 0 996800 -2230.8667 -2230.8667 -15.579333 -18.812075 -19.151994 -8.7739311 -2230.8667 0 996900 -2230.8672 -2230.8672 -1.3221618 -3.142546 -1.143169 0.31922968 -2230.8672 0 997000 -2230.8672 -2230.8672 1.0614608 -1.7034967 8.5780916 -3.6902126 -2230.8672 0 997100 -2230.8672 -2230.8672 -0.83408069 -1.9805355 -3.5143031 2.9925965 -2230.8672 0 997200 -2230.8672 -2230.8672 0.66569637 1.4835197 -0.44266966 0.95623912 -2230.8672 0 997300 -2230.8672 -2230.8672 -0.040661613 -0.050004674 -0.013109521 -0.058870644 -2230.8672 0 997400 -2230.8672 -2230.8672 0.00085576863 0.0041683059 -0.0016331001 3.2100122e-05 -2230.8672 0 997500 -2230.8672 -2230.8672 -0.0046275052 -0.0018803063 -0.0079132754 -0.004088934 -2230.8672 0 997542 -2230.8672 -2230.8672 -0.00039969818 -0.00047146173 0.00042810464 -0.0011557375 -2230.8672 0 Loop time of 2.48635 on 1 procs for 827 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 = -2230.83642067 -2230.8672288 -2230.8672288 Force two-norm initial, final = 11.1769 4.36815e-06 Force max component initial, final = 9.60957 3.80771e-06 Final line search alpha, max atom move = 1 3.80771e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5988 | 1.5988 | 1.5988 | 0.0 | 64.30 Neigh | 0.50778 | 0.50778 | 0.50778 | 0.0 | 20.42 Comm | 0.13636 | 0.13636 | 0.13636 | 0.0 | 5.48 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.05 Other | | 0.2419 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 334 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997542 -2230.3046 -2230.3046 889.76969 -652.30421 993.90463 2327.7086 -2230.3046 0 997600 -2230.3235 -2230.3235 32.710991 38.075563 -4.8094005 64.866809 -2230.3235 0 997700 -2230.3242 -2230.3242 -2.4612058 -1.980516 -3.9880537 -1.4150477 -2230.3242 0 997800 -2230.3242 -2230.3242 -4.1276784 -2.4282431 -7.9724731 -1.9823191 -2230.3242 0 997900 -2230.3242 -2230.3242 -0.0805294 -0.016551038 -0.062620554 -0.16241661 -2230.3242 0 998000 -2230.3242 -2230.3242 -0.32390144 -0.16151552 0.31082921 -1.121018 -2230.3242 0 998100 -2230.3242 -2230.3242 -0.0715379 -0.0041597551 -0.04427057 -0.16618337 -2230.3242 0 998200 -2230.3242 -2230.3242 0.0091631873 -0.046273331 0.058782367 0.014980526 -2230.3242 0 998300 -2230.3242 -2230.3242 -1.7609103e-05 8.3299421e-05 -0.00012975979 -6.3669367e-06 -2230.3242 0 998400 -2230.3242 -2230.3242 -9.4916359e-07 -8.0782589e-07 -6.1070602e-07 -1.4289589e-06 -2230.3242 0 998440 -2230.3242 -2230.3242 -1.2711831e-07 8.7456744e-08 -5.6061922e-08 -4.1274976e-07 -2230.3242 0 Loop time of 1.80755 on 1 procs for 898 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.30464954 -2230.32418632 -2230.32418632 Force two-norm initial, final = 8.76151 2.45659e-09 Force max component initial, final = 7.67081 1.36015e-09 Final line search alpha, max atom move = 1 1.36015e-09 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2879 | 1.2879 | 1.2879 | 0.0 | 71.25 Neigh | 0.29028 | 0.29028 | 0.29028 | 0.0 | 16.06 Comm | 0.063349 | 0.063349 | 0.063349 | 0.0 | 3.50 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.02 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.06 Other | | 0.1646 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 268 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998440 -2229.9472 -2229.9472 601.34356 -399.8941 631.87059 1572.0542 -2229.9472 0 998500 -2229.9557 -2229.9557 25.869554 58.150165 12.66858 6.7899175 -2229.9557 0 998600 -2229.9562 -2229.9562 2.4745675 15.210758 -11.480339 3.6932832 -2229.9562 0 998700 -2229.9562 -2229.9562 -19.288723 -17.650079 -34.508975 -5.7071166 -2229.9562 0 998800 -2229.9562 -2229.9562 -1.118557 -0.13842085 -2.3448976 -0.87235253 -2229.9562 0 998848 -2229.9562 -2229.9562 -0.087858689 -0.06165845 -0.052977854 -0.14893976 -2229.9562 0 Loop time of 1.64362 on 1 procs for 408 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.94718608 -2229.95619872 -2229.95619872 Force two-norm initial, final = 5.83889 0.000788042 Force max component initial, final = 5.18148 0.000490896 Final line search alpha, max atom move = 1 0.000490896 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87198 | 0.87198 | 0.87198 | 0.0 | 53.05 Neigh | 0.58102 | 0.58102 | 0.58102 | 0.0 | 35.35 Comm | 0.064325 | 0.064325 | 0.064325 | 0.0 | 3.91 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.03 Other | | 0.1256 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 253 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998848 -2229.7789 -2229.7789 270.40138 -213.43065 287.12286 737.51192 -2229.7789 0 998900 -2229.7808 -2229.7808 -6.1890118 -2.2432574 0.62715821 -16.950936 -2229.7808 0 999000 -2229.7809 -2229.7809 -6.2470008 -7.045036 -6.7961685 -4.8997977 -2229.7809 0 999100 -2229.7809 -2229.7809 1.5383545 0.5715194 3.1894853 0.85405885 -2229.7809 0 999200 -2229.7809 -2229.7809 -0.025171105 -0.10217106 0.0060758019 0.020581946 -2229.7809 0 999235 -2229.7809 -2229.7809 -0.1570573 -0.23425392 -0.089697603 -0.14722038 -2229.7809 0 Loop time of 1.1955 on 1 procs for 387 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.77888287 -2229.78093658 -2229.78093658 Force two-norm initial, final = 2.75067 0.000996935 Force max component initial, final = 2.43112 0.000772246 Final line search alpha, max atom move = 1 0.000772246 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74843 | 0.74843 | 0.74843 | 0.0 | 62.60 Neigh | 0.29208 | 0.29208 | 0.29208 | 0.0 | 24.43 Comm | 0.038224 | 0.038224 | 0.038224 | 0.0 | 3.20 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.04 Other | | 0.1161 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 228 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999235 -2229.805 -2229.805 -44.150435 0.90479256 -38.315743 -95.040353 -2229.805 0 999300 -2229.805 -2229.805 -0.6728838 -1.4366512 -0.65523198 0.073231743 -2229.805 0 999400 -2229.805 -2229.805 0.12931508 0.18125793 0.15895264 0.04773466 -2229.805 0 999500 -2229.805 -2229.805 0.060001839 0.047714379 0.11370844 0.018582696 -2229.805 0 999600 -2229.805 -2229.805 -0.36656106 0.51381151 -1.2207688 -0.39272588 -2229.805 0 999700 -2229.805 -2229.805 0.001484939 0.0069975944 0.00069487248 -0.0032376499 -2229.805 0 999800 -2229.805 -2229.805 0.00097866305 -0.001183153 0.0016300559 0.0024890862 -2229.805 0 999862 -2229.805 -2229.805 -0.00062138427 -0.001132187 0.0021507824 -0.0028827482 -2229.805 0 Loop time of 1.17823 on 1 procs for 627 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 = -2229.80502021 -2229.80504929 -2229.80504929 Force two-norm initial, final = 0.342745 1.3321e-05 Force max component initial, final = 0.313306 9.50313e-06 Final line search alpha, max atom move = 1 9.50313e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90476 | 0.90476 | 0.90476 | 0.0 | 76.79 Neigh | 0.10769 | 0.10769 | 0.10769 | 0.0 | 9.14 Comm | 0.043241 | 0.043241 | 0.043241 | 0.0 | 3.67 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.08 Other | | 0.1215 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999862 -2230.0236 -2230.0236 -338.32427 231.96682 -349.06985 -897.86977 -2230.0236 0 999900 -2230.0264 -2230.0264 -58.057016 -46.064817 -77.854526 -50.251705 -2230.0264 0 1000000 -2230.0266 -2230.0266 -12.649608 -24.266447 -24.508511 10.826133 -2230.0266 0 1000100 -2230.0266 -2230.0266 3.4591161 9.3316715 -2.3174373 3.363114 -2230.0266 0 1000200 -2230.0266 -2230.0266 -0.18537806 -0.17243111 0.10035977 -0.48406283 -2230.0266 0 1000300 -2230.0266 -2230.0266 0.33736454 0.47587661 0.32998935 0.20622765 -2230.0266 0 1000400 -2230.0266 -2230.0266 0.04100311 0.17255087 -0.023020821 -0.02652072 -2230.0266 0 1000500 -2230.0266 -2230.0266 0.1224112 0.033016986 0.146744 0.18747261 -2230.0266 0 1000600 -2230.0266 -2230.0266 0.013501523 -0.076328174 0.12391944 -0.0070866951 -2230.0266 0 1000700 -2230.0266 -2230.0266 0.00099534089 0.0015772701 0.00054097332 0.00086777931 -2230.0266 0 1000800 -2230.0266 -2230.0266 1.4961302e-05 0.00015790699 -8.5585782e-05 -2.7437307e-05 -2230.0266 0 1000900 -2230.0266 -2230.0266 6.9232771e-08 5.0944916e-07 -1.1154947e-06 8.1374383e-07 -2230.0266 0 1000945 -2230.0266 -2230.0266 -1.4759982e-07 -1.1325259e-08 -3.2561253e-07 -1.0586166e-07 -2230.0266 0 Loop time of 1.97847 on 1 procs for 1083 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 = -2230.02358411 -2230.02663262 -2230.02663262 Force two-norm initial, final = 3.32348 1.14753e-09 Force max component initial, final = 2.95985 1.07333e-09 Final line search alpha, max atom move = 1 1.07333e-09 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 72.02 Neigh | 0.27398 | 0.27398 | 0.27398 | 0.0 | 13.85 Comm | 0.093256 | 0.093256 | 0.093256 | 0.0 | 4.71 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.02 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.07 Other | | 0.1846 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 230 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000945 -2230.4286 -2230.4286 -644.7321 434.93886 -675.72047 -1693.4147 -2230.4286 0 1001000 -2230.4387 -2230.4387 53.797852 346.62058 -98.157394 -87.069626 -2230.4387 0 1001100 -2230.4392 -2230.4392 -6.0707709 -17.896901 -0.43027058 0.1148593 -2230.4392 0 1001200 -2230.4393 -2230.4393 -0.57979486 -0.31118469 1.8053608 -3.2335607 -2230.4393 0 1001300 -2230.4393 -2230.4393 -0.158464 -0.16431635 0.10970639 -0.42078202 -2230.4393 0 1001400 -2230.4393 -2230.4393 0.0042933951 0.11596534 -0.055674292 -0.047410865 -2230.4393 0 1001500 -2230.4393 -2230.4393 -0.034646414 0.41502968 -0.20885328 -0.31011565 -2230.4393 0 1001582 -2230.4393 -2230.4393 0.13825239 0.13118618 0.21138606 0.072184934 -2230.4393 0 Loop time of 1.4575 on 1 procs for 637 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 = -2230.42857372 -2230.43927029 -2230.43927029 Force two-norm initial, final = 6.28179 0.0008999 Force max component initial, final = 5.582 0.000696717 Final line search alpha, max atom move = 1 0.000696717 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88107 | 0.88107 | 0.88107 | 0.0 | 60.45 Neigh | 0.38422 | 0.38422 | 0.38422 | 0.0 | 26.36 Comm | 0.058309 | 0.058309 | 0.058309 | 0.0 | 4.00 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.06 Other | | 0.1329 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 328 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001582 -2231.0013 -2231.0013 -856.88979 683.3754 -964.55825 -2289.4865 -2231.0013 0 1001600 -2231.0189 -2231.0189 458.99385 179.4539 1141.891 55.636606 -2231.0189 0 1001700 -2231.022 -2231.022 30.120011 -23.797943 84.093098 30.064878 -2231.022 0 1001800 -2231.0221 -2231.0221 -1.8640802 -0.69999918 -2.2819595 -2.6102819 -2231.0221 0 1001900 -2231.0221 -2231.0221 -6.5928657 -1.5923147 -9.183377 -9.0029056 -2231.0221 0 1002000 -2231.0221 -2231.0221 0.86855589 1.8422175 -0.1835772 0.94702741 -2231.0221 0 1002100 -2231.0221 -2231.0221 -0.18626735 -0.1492978 -0.19418792 -0.21531634 -2231.0221 0 1002200 -2231.0221 -2231.0221 -0.084095071 -0.13349919 -0.071400617 -0.047385402 -2231.0221 0 1002300 -2231.0221 -2231.0221 -0.023247839 0.12251987 0.02986268 -0.22212606 -2231.0221 0 1002400 -2231.0221 -2231.0221 -0.010060475 -0.014628768 -0.008994356 -0.0065583011 -2231.0221 0 1002500 -2231.0221 -2231.0221 -3.0516192e-05 0.00020820888 -0.00032280058 2.3043116e-05 -2231.0221 0 1002600 -2231.0221 -2231.0221 1.1110334e-07 2.6474025e-07 7.1518085e-08 -2.9483245e-09 -2231.0221 0 1002645 -2231.0221 -2231.0221 2.9420004e-09 -2.6614367e-08 -7.0450297e-08 1.0589067e-07 -2231.0221 0 Loop time of 1.90851 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.00134554 -2231.02209706 -2231.02209706 Force two-norm initial, final = 8.6382 4.49732e-10 Force max component initial, final = 7.54585 3.49014e-10 Final line search alpha, max atom move = 1 3.49014e-10 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3364 | 1.3364 | 1.3364 | 0.0 | 70.02 Neigh | 0.31088 | 0.31088 | 0.31088 | 0.0 | 16.29 Comm | 0.079566 | 0.079566 | 0.079566 | 0.0 | 4.17 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.02 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.08 Other | | 0.1799 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 301 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002645 -2231.7025 -2231.7025 -1045.8099 887.08088 -1259.7522 -2764.7584 -2231.7025 0 1002700 -2231.7319 -2231.7319 -169.22868 -1.072161 -412.74104 -93.872844 -2231.7319 0 1002800 -2231.733 -2231.733 -26.858687 -30.76899 33.55971 -83.366781 -2231.733 0 1002900 -2231.7333 -2231.7333 13.348466 2.1105751 21.875275 16.059548 -2231.7333 0 1003000 -2231.7333 -2231.7333 -17.992867 -17.424356 24.793853 -61.348098 -2231.7333 0 1003100 -2231.7334 -2231.7334 -0.97621907 -1.4902183 -1.5475724 0.10913356 -2231.7334 0 1003200 -2231.7334 -2231.7334 0.12965873 -0.82267568 0.94261633 0.26903555 -2231.7334 0 1003300 -2231.7334 -2231.7334 1.4177111 1.4469928 1.2234378 1.5827026 -2231.7334 0 1003400 -2231.7334 -2231.7334 -0.067120174 -0.063852404 -0.1180857 -0.019422414 -2231.7334 0 1003481 -2231.7334 -2231.7334 -0.0071770267 -0.018682644 -0.0079858994 0.0051374636 -2231.7334 0 Loop time of 1.7834 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.70254721 -2231.73336474 -2231.73336474 Force two-norm initial, final = 10.6045 0.000132851 Force max component initial, final = 9.1107 6.15449e-05 Final line search alpha, max atom move = 1 6.15449e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0679 | 1.0679 | 1.0679 | 0.0 | 59.88 Neigh | 0.48652 | 0.48652 | 0.48652 | 0.0 | 27.28 Comm | 0.080927 | 0.080927 | 0.080927 | 0.0 | 4.54 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.07 Other | | 0.1466 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 458 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003481 -2232.4655 -2232.4655 -1160.5632 1111.6154 -1536.5731 -3056.7318 -2232.4655 0 1003500 -2232.4955 -2232.4955 -684.12272 -1197.6176 -593.21489 -261.53564 -2232.4955 0 1003600 -2232.502 -2232.502 -49.099288 -55.592773 -42.982405 -48.722687 -2232.502 0 1003700 -2232.502 -2232.502 5.0736781 5.0312629 3.2731015 6.9166698 -2232.502 0 1003800 -2232.502 -2232.502 0.17714231 0.62617399 -2.2179685 2.1232214 -2232.502 0 1003900 -2232.502 -2232.502 0.24922021 0.19058248 0.27182216 0.28525601 -2232.502 0 1004000 -2232.502 -2232.502 -0.047149426 -0.068049834 -0.032159966 -0.041238477 -2232.502 0 1004065 -2232.502 -2232.502 0.040925775 0.0013830922 0.07283531 0.048558921 -2232.502 0 Loop time of 1.42389 on 1 procs for 584 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 = -2232.4655169 -2232.50203624 -2232.50203624 Force two-norm initial, final = 12.0299 0.000433916 Force max component initial, final = 10.0707 0.000239934 Final line search alpha, max atom move = 1 0.000239934 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87391 | 0.87391 | 0.87391 | 0.0 | 61.37 Neigh | 0.37322 | 0.37322 | 0.37322 | 0.0 | 26.21 Comm | 0.055367 | 0.055367 | 0.055367 | 0.0 | 3.89 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.06 Other | | 0.1203 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 300 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004065 -2233.1775 -2233.1775 -1031.7684 1376.3987 -1770.9224 -2700.7814 -2233.1775 0 1004100 -2233.2037 -2233.2037 -153.87606 270.67836 -231.79085 -500.51568 -2233.2037 0 1004200 -2233.2081 -2233.2081 -201.77765 -188.72553 -260.34175 -156.26569 -2233.2081 0 1004300 -2233.2082 -2233.2082 -1.5165145 3.2396034 -10.006124 2.2169772 -2233.2082 0 1004400 -2233.2082 -2233.2082 0.12659968 1.239051 -0.41775405 -0.44149797 -2233.2082 0 1004500 -2233.2083 -2233.2083 0.1285595 0.037886704 0.19285174 0.15494007 -2233.2083 0 1004600 -2233.2083 -2233.2083 -0.013523697 0.020634799 0.0039038079 -0.065109699 -2233.2083 0 1004636 -2233.2083 -2233.2083 0.0037254026 0.0034114726 -0.0057354976 0.013500233 -2233.2083 0 Loop time of 1.96237 on 1 procs for 571 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.17752174 -2233.20825212 -2233.20825212 Force two-norm initial, final = 11.7182 5.05811e-05 Force max component initial, final = 8.89596 4.44701e-05 Final line search alpha, max atom move = 1 4.44701e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2292 | 1.2292 | 1.2292 | 0.0 | 62.64 Neigh | 0.52051 | 0.52051 | 0.52051 | 0.0 | 26.52 Comm | 0.087891 | 0.087891 | 0.087891 | 0.0 | 4.48 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.04 Other | | 0.1238 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 298 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004636 -2233.6638 -2233.6638 -682.28257 1671.5054 -1910.5144 -1807.8387 -2233.6638 0 1004700 -2233.678 -2233.678 -13.206656 94.51859 -27.08149 -107.05707 -2233.678 0 1004800 -2233.6785 -2233.6785 -7.3190604 21.385389 -44.693795 1.3512257 -2233.6785 0 1004900 -2233.6786 -2233.6786 -1.578274 -3.6689745 -1.9399748 0.87412736 -2233.6786 0 1005000 -2233.6786 -2233.6786 0.49779429 0.88321564 0.071344833 0.53882241 -2233.6786 0 1005100 -2233.6786 -2233.6786 0.19234342 -0.11078961 0.26612545 0.42169442 -2233.6786 0 1005200 -2233.6786 -2233.6786 0.14703087 0.19887873 0.025156179 0.21705769 -2233.6786 0 1005300 -2233.6786 -2233.6786 0.068030261 0.025084007 -0.0048610218 0.1838678 -2233.6786 0 1005400 -2233.6786 -2233.6786 0.051354638 0.037254751 0.13266191 -0.015852742 -2233.6786 0 1005500 -2233.6786 -2233.6786 0.0043641532 0.038669348 -0.047125958 0.02154907 -2233.6786 0 1005600 -2233.6786 -2233.6786 0.0015407194 0.0069576884 0.0028104624 -0.0051459925 -2233.6786 0 1005700 -2233.6786 -2233.6786 0.0001010582 0.00033033055 0.0006732264 -0.00070038234 -2233.6786 0 1005800 -2233.6786 -2233.6786 5.5052679e-06 3.7580037e-06 6.6348766e-06 6.1229236e-06 -2233.6786 0 1005821 -2233.6786 -2233.6786 2.6347866e-08 2.8489643e-07 4.0043532e-07 -6.0628816e-07 -2233.6786 0 Loop time of 2.13259 on 1 procs for 1185 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 = -2233.6638291 -2233.67856844 -2233.67856844 Force two-norm initial, final = 10.3424 1.29589e-08 Force max component initial, final = 6.29169 3.2173e-09 Final line search alpha, max atom move = 1 3.2173e-09 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5252 | 1.5252 | 1.5252 | 0.0 | 71.52 Neigh | 0.31543 | 0.31543 | 0.31543 | 0.0 | 14.79 Comm | 0.087507 | 0.087507 | 0.087507 | 0.0 | 4.10 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.07 Other | | 0.2026 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48619 ave 48619 max 48619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48619 Ave neighs/atom = 419.129 Neighbor list builds = 289 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005821 -2233.7101 -2233.7101 -46.704809 1903.2593 -1918.4376 -124.93605 -2233.7101 0 1005900 -2233.7119 -2233.7119 -2.7343596 -0.16138745 -3.1739379 -4.8677534 -2233.7119 0 1006000 -2233.7119 -2233.7119 1.9558059 0.24656567 3.8462265 1.7746256 -2233.7119 0 1006100 -2233.7119 -2233.7119 1.7150606e-05 0.065594833 -0.039283105 -0.026260277 -2233.7119 0 1006200 -2233.7119 -2233.7119 0.00040977224 -0.0054028981 0.014145692 -0.0075134767 -2233.7119 0 1006300 -2233.7119 -2233.7119 0.00057660688 -0.0082086697 -0.0071362112 0.017074702 -2233.7119 0 1006400 -2233.7119 -2233.7119 -0.0044799954 -0.012616488 0.007832477 -0.0086559755 -2233.7119 0 1006500 -2233.7119 -2233.7119 -0.010146388 -0.011137662 -0.01054668 -0.0087548237 -2233.7119 0 1006600 -2233.7119 -2233.7119 -2.1284307e-05 0.0005924672 -0.00064475525 -1.156487e-05 -2233.7119 0 1006700 -2233.7119 -2233.7119 -2.7972846e-05 -4.4299751e-05 -3.1456913e-05 -8.1618734e-06 -2233.7119 0 1006800 -2233.7119 -2233.7119 6.9491481e-07 6.7114586e-07 7.8298984e-07 6.3060873e-07 -2233.7119 0 1006900 -2233.7119 -2233.7119 4.2262785e-08 4.9277227e-08 8.4955494e-09 6.901558e-08 -2233.7119 0 1006960 -2233.7119 -2233.7119 8.3503034e-09 2.2420677e-08 -1.1097985e-08 1.3728219e-08 -2233.7119 0 Loop time of 1.832 on 1 procs for 1139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.71013445 -2233.71192135 -2233.71192135 Force two-norm initial, final = 8.90822 1.84681e-10 Force max component initial, final = 6.31697 7.38051e-11 Final line search alpha, max atom move = 1 7.38051e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4294 | 1.4294 | 1.4294 | 0.0 | 78.02 Neigh | 0.13795 | 0.13795 | 0.13795 | 0.0 | 7.53 Comm | 0.072875 | 0.072875 | 0.072875 | 0.0 | 3.98 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.02 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.08 Other | | 0.1899 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48618 ave 48618 max 48618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48618 Ave neighs/atom = 419.121 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006960 -2233.1352 -2233.1352 854.22698 2018.0676 -1753.2174 2297.8308 -2233.1352 0 1007000 -2233.1553 -2233.1553 51.924487 93.259159 -2.5063909 65.020694 -2233.1553 0 1007100 -2233.1565 -2233.1565 39.981323 49.70207 48.46698 21.774919 -2233.1565 0 1007200 -2233.1565 -2233.1565 -5.174317 -5.1262683 -7.0168617 -3.379821 -2233.1565 0 1007300 -2233.1565 -2233.1565 -0.61256602 -0.57690908 -0.41518522 -0.84560378 -2233.1565 0 1007400 -2233.1565 -2233.1565 0.27522162 0.088810888 0.38426832 0.35258565 -2233.1565 0 1007500 -2233.1565 -2233.1565 -0.38485421 -0.13797313 -0.29275431 -0.72383519 -2233.1565 0 1007600 -2233.1565 -2233.1565 0.0076605066 -0.0083510741 0.029144256 0.0021883378 -2233.1565 0 1007700 -2233.1565 -2233.1565 0.00040906855 2.6131511e-05 0.00046580917 0.00073526496 -2233.1565 0 1007800 -2233.1565 -2233.1565 1.6614287e-06 -1.81092e-07 3.6350163e-06 1.5303617e-06 -2233.1565 0 1007809 -2233.1565 -2233.1565 -1.8443121e-08 -1.9856886e-08 -9.6088202e-08 6.0615724e-08 -2233.1565 0 Loop time of 1.65422 on 1 procs for 849 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 = -2233.13515828 -2233.15651555 -2233.15651555 Force two-norm initial, final = 11.7216 2.15478e-09 Force max component initial, final = 7.56615 4.40543e-10 Final line search alpha, max atom move = 1 4.40543e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0943 | 1.0943 | 1.0943 | 0.0 | 66.15 Neigh | 0.33911 | 0.33911 | 0.33911 | 0.0 | 20.50 Comm | 0.072288 | 0.072288 | 0.072288 | 0.0 | 4.37 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.08 Other | | 0.147 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 Neighbor list builds = 312 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007809 -2231.9088 -2231.9088 1857.4724 1952.7139 -1425.6309 5045.3342 -2231.9088 0 1007900 -2231.9981 -2231.9981 -240.97628 244.15195 -710.39453 -256.68625 -2231.9981 0 1008000 -2231.9997 -2231.9997 2.2261918 8.2614057 -1.8336395 0.25080924 -2231.9997 0 1008100 -2231.9998 -2231.9998 -2.6641396 -2.044121 -1.5258154 -4.4224823 -2231.9998 0 1008200 -2231.9998 -2231.9998 -4.1360174 -0.96887233 -7.4219262 -4.0172536 -2231.9998 0 1008300 -2231.9998 -2231.9998 0.096592745 -0.43891759 0.22173716 0.50695866 -2231.9998 0 1008400 -2231.9998 -2231.9998 -0.066397172 0.096500402 -0.27383643 -0.021855489 -2231.9998 0 1008500 -2231.9998 -2231.9998 -0.079926332 -0.11372743 0.026017978 -0.15206954 -2231.9998 0 1008596 -2231.9998 -2231.9998 6.8523394e-06 -0.0015757713 0.0029340842 -0.0013377559 -2231.9998 0 Loop time of 1.76705 on 1 procs for 787 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 = -2231.90882442 -2231.99977895 -2231.99977895 Force two-norm initial, final = 18.7669 2.43579e-05 Force max component initial, final = 16.6155 9.66777e-06 Final line search alpha, max atom move = 1 9.66777e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0919 | 1.0919 | 1.0919 | 0.0 | 61.79 Neigh | 0.43602 | 0.43602 | 0.43602 | 0.0 | 24.67 Comm | 0.072398 | 0.072398 | 0.072398 | 0.0 | 4.10 Output | 0.0067682 | 0.0067682 | 0.0067682 | 0.0 | 0.38 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.06 Other | | 0.159 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 392 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008596 -2230.1984 -2230.1984 2675.3586 1625.0218 -1050.5751 7451.6292 -2230.1984 0 1008600 -2230.2235 -2230.2235 -3607.0752 -6150.0364 -6313.8497 1642.6606 -2230.2235 0 1008700 -2230.3811 -2230.3811 -44.857355 -80.294602 -54.016957 -0.26050718 -2230.3811 0 1008800 -2230.3837 -2230.3837 -34.019122 -9.8629639 -77.291705 -14.902698 -2230.3837 0 1008900 -2230.3838 -2230.3838 1.3960306 -24.321815 16.396371 12.113536 -2230.3838 0 1009000 -2230.3838 -2230.3838 -4.9800076 -3.3554231 0.32409561 -11.908695 -2230.3838 0 1009100 -2230.3838 -2230.3838 0.64799425 -0.33444533 -0.60822275 2.8866508 -2230.3838 0 1009200 -2230.3838 -2230.3838 -0.10583891 -0.054698215 -0.046741094 -0.21607743 -2230.3838 0 1009300 -2230.3838 -2230.3838 -0.0035708161 0.22042344 -0.18639642 -0.044739462 -2230.3838 0 1009400 -2230.3838 -2230.3838 0.038856396 0.023285522 0.044437387 0.048846278 -2230.3838 0 1009474 -2230.3838 -2230.3838 -0.07849959 -0.086237305 -0.061078572 -0.088182893 -2230.3838 0 Loop time of 1.99482 on 1 procs for 878 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 = -2230.19841861 -2230.38377393 -2230.38377393 Force two-norm initial, final = 25.8923 0.000456084 Force max component initial, final = 24.5479 0.000290464 Final line search alpha, max atom move = 1 0.000290464 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1702 | 1.1702 | 1.1702 | 0.0 | 58.66 Neigh | 0.58641 | 0.58641 | 0.58641 | 0.0 | 29.40 Comm | 0.098269 | 0.098269 | 0.098269 | 0.0 | 4.93 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.05 Other | | 0.1387 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 436 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009474 -2228.2686 -2228.2686 3165.6909 1180.2996 -695.22993 9012.003 -2228.2686 0 1009500 -2228.5029 -2228.5029 -141.54024 -202.69993 -395.54391 173.62312 -2228.5029 0 1009600 -2228.5231 -2228.5231 -15.655181 -5.4855598 -12.860852 -28.61913 -2228.5231 0 1009700 -2228.524 -2228.524 21.897836 -21.927567 117.98369 -30.362616 -2228.524 0 1009800 -2228.5241 -2228.5241 -5.2631253 -22.475211 -7.1022983 13.788134 -2228.5241 0 1009900 -2228.5241 -2228.5241 -0.31301401 3.1891595 -2.6759218 -1.4522798 -2228.5241 0 1010000 -2228.5241 -2228.5241 -0.020544991 0.38980336 -0.16417766 -0.28726067 -2228.5241 0 1010100 -2228.5241 -2228.5241 -0.034641865 -0.058909676 0.15734384 -0.20235976 -2228.5241 0 1010200 -2228.5241 -2228.5241 -0.25960713 -0.45431225 -0.1208843 -0.20362485 -2228.5241 0 1010300 -2228.5241 -2228.5241 -0.070549681 -0.26664483 0.057138725 -0.0021429387 -2228.5241 0 1010340 -2228.5241 -2228.5241 -0.0068150868 0.0069679437 -0.0045416206 -0.022871583 -2228.5241 0 Loop time of 1.66283 on 1 procs for 866 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 = -2228.26864273 -2228.52410386 -2228.52410386 Force two-norm initial, final = 30.6792 0.000114097 Force max component initial, final = 29.7026 7.53732e-05 Final line search alpha, max atom move = 1 7.53732e-05 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0327 | 1.0327 | 1.0327 | 0.0 | 62.11 Neigh | 0.42411 | 0.42411 | 0.42411 | 0.0 | 25.51 Comm | 0.072864 | 0.072864 | 0.072864 | 0.0 | 4.38 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.05 Other | | 0.1319 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 442 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010340 -2226.3343 -2226.3343 3344.9424 763.68955 -415.57699 9686.7146 -2226.3343 0 1010400 -2226.6063 -2226.6063 -580.41551 -757.41695 -753.52388 -230.30571 -2226.6063 0 1010500 -2226.617 -2226.617 5.4086932 8.0804262 1.9570394 6.1886141 -2226.617 0 1010600 -2226.6171 -2226.6171 -11.383057 -1.6150456 -13.603192 -18.930933 -2226.6171 0 1010700 -2226.6171 -2226.6171 -1.1683251 -1.5254679 0.086270264 -2.0657776 -2226.6171 0 1010800 -2226.6171 -2226.6171 -0.017841337 0.20955692 -1.8605193 1.5974384 -2226.6171 0 1010900 -2226.6171 -2226.6171 -0.017539207 -0.065240766 -0.042131759 0.054754903 -2226.6171 0 1011000 -2226.6171 -2226.6171 -0.0052730729 0.0024699428 0.015847027 -0.034136189 -2226.6171 0 1011100 -2226.6171 -2226.6171 -0.009016664 -0.015375996 -0.0073668905 -0.0043071059 -2226.6171 0 1011193 -2226.6171 -2226.6171 0.00080953558 0.012973424 -0.017974034 0.0074292168 -2226.6171 0 Loop time of 1.53249 on 1 procs for 853 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 = -2226.33430889 -2226.61713397 -2226.61713397 Force two-norm initial, final = 32.7324 7.8593e-05 Force max component initial, final = 31.9449 5.93113e-05 Final line search alpha, max atom move = 1 5.93113e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97798 | 0.97798 | 0.97798 | 0.0 | 63.82 Neigh | 0.36368 | 0.36368 | 0.36368 | 0.0 | 23.73 Comm | 0.065439 | 0.065439 | 0.065439 | 0.0 | 4.27 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.06 Other | | 0.1243 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 364 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011193 -2224.5283 -2224.5283 3173.2261 270.53832 -237.7108 9486.8508 -2224.5283 0 1011200 -2224.7122 -2224.7122 335.56419 47.915236 -45.349396 1004.1267 -2224.7122 0 1011300 -2224.7936 -2224.7936 119.74176 163.59175 60.26358 135.36995 -2224.7936 0 1011400 -2224.7954 -2224.7954 -18.199678 9.7655456 -21.016412 -43.348169 -2224.7954 0 1011500 -2224.7955 -2224.7955 12.766916 8.5858773 25.955444 3.7594278 -2224.7955 0 1011600 -2224.7955 -2224.7955 6.7912251 -2.4320237 14.538282 8.2674169 -2224.7955 0 1011700 -2224.7955 -2224.7955 -0.48382241 -2.8329734 0.36001723 1.0214889 -2224.7955 0 1011800 -2224.7955 -2224.7955 0.048489326 -0.31374233 -0.57454692 1.0337572 -2224.7955 0 1011900 -2224.7955 -2224.7955 0.067029728 0.09241315 0.0067868552 0.10188918 -2224.7955 0 1012000 -2224.7955 -2224.7955 -0.027944198 -0.046232491 -0.040767812 0.0031677091 -2224.7955 0 1012098 -2224.7955 -2224.7955 0.022056167 0.029956855 0.02614172 0.010069925 -2224.7955 0 Loop time of 2.1493 on 1 procs for 905 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.52825998 -2224.79551335 -2224.79551335 Force two-norm initial, final = 31.9619 0.000140937 Force max component initial, final = 31.3058 9.89296e-05 Final line search alpha, max atom move = 1 9.89296e-05 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3215 | 1.3215 | 1.3215 | 0.0 | 61.48 Neigh | 0.56061 | 0.56061 | 0.56061 | 0.0 | 26.08 Comm | 0.095518 | 0.095518 | 0.095518 | 0.0 | 4.44 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.06 Other | | 0.1702 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 481 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012098 -2222.9014 -2222.9014 2925.6503 2.9748276 -121.07116 8895.0474 -2222.9014 0 1012100 -2222.9155 -2222.9155 -92.134887 335.80578 391.03578 -1003.2462 -2222.9155 0 1012200 -2223.1316 -2223.1316 -202.59301 -434.7099 -15.465113 -157.60401 -2223.1316 0 1012300 -2223.1333 -2223.1333 -3.9669557 -1.2201943 -7.3958654 -3.2848073 -2223.1333 0 1012400 -2223.1333 -2223.1333 12.288297 24.71838 10.193544 1.9529683 -2223.1333 0 1012500 -2223.1333 -2223.1333 -0.85249746 -1.6102747 -2.8819479 1.9347301 -2223.1333 0 1012600 -2223.1333 -2223.1333 -0.42652185 -0.63009587 -0.60713753 -0.042332153 -2223.1333 0 1012700 -2223.1333 -2223.1333 -1.7378505 -3.2647798 2.4217248 -4.3704965 -2223.1333 0 1012800 -2223.1333 -2223.1333 0.061115142 0.070214642 0.051964889 0.061165894 -2223.1333 0 1012816 -2223.1333 -2223.1333 -0.029917801 -0.02353077 -0.030199433 -0.036023199 -2223.1333 0 Loop time of 1.74589 on 1 procs for 718 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 = -2222.90136887 -2223.13334923 -2223.13334923 Force two-norm initial, final = 29.9481 0.000193585 Force max component initial, final = 29.3715 0.000118944 Final line search alpha, max atom move = 1 0.000118944 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0168 | 1.0168 | 1.0168 | 0.0 | 58.24 Neigh | 0.49435 | 0.49435 | 0.49435 | 0.0 | 28.32 Comm | 0.077639 | 0.077639 | 0.077639 | 0.0 | 4.45 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.05 Other | | 0.156 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 422 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012816 -2221.4764 -2221.4764 2621.1565 -145.665 -47.052146 8056.1866 -2221.4764 0 1012900 -2221.6624 -2221.6624 -105.63051 -17.09305 2.9652442 -302.76372 -2221.6624 0 1013000 -2221.6655 -2221.6655 75.161694 148.1697 51.740369 25.575012 -2221.6655 0 1013100 -2221.6658 -2221.6658 -1.7705968 3.2926561 -1.6727544 -6.9316922 -2221.6658 0 1013200 -2221.6658 -2221.6658 -2.3475233 7.4989346 -0.32566734 -14.215837 -2221.6658 0 1013300 -2221.6658 -2221.6658 0.034559624 0.59667193 0.1266279 -0.61962095 -2221.6658 0 1013400 -2221.6658 -2221.6658 -0.11452072 -0.1811727 -0.056326404 -0.10606306 -2221.6658 0 1013500 -2221.6658 -2221.6658 -0.095496937 -0.15389952 -0.012720536 -0.11987076 -2221.6658 0 1013600 -2221.6658 -2221.6658 0.0016927312 0.018347886 0.011699886 -0.024969579 -2221.6658 0 1013700 -2221.6658 -2221.6658 0.00028938237 -0.00054987403 0.001122803 0.00029521818 -2221.6658 0 1013800 -2221.6658 -2221.6658 0.00047748206 -0.0011197153 -0.0010366571 0.0035888185 -2221.6658 0 1013838 -2221.6658 -2221.6658 0.0001689834 -0.00076646953 0.0014463757 -0.00017295595 -2221.6658 0 Loop time of 1.93477 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.47640796 -2221.66577593 -2221.66577593 Force two-norm initial, final = 27.1232 5.46964e-06 Force max component initial, final = 26.6179 4.78133e-06 Final line search alpha, max atom move = 1 4.78133e-06 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3197 | 1.3197 | 1.3197 | 0.0 | 68.21 Neigh | 0.35411 | 0.35411 | 0.35411 | 0.0 | 18.30 Comm | 0.080777 | 0.080777 | 0.080777 | 0.0 | 4.18 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.06 Other | | 0.1787 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 323 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013838 -2221.6662 -2221.6662 -0.64521841 -0.15367447 0.23651175 -2.0184925 -2221.6662 0 1013900 -2221.6662 -2221.6662 0.0027474733 -0.006239475 -0.0077566448 0.02223854 -2221.6662 0 1014000 -2221.6662 -2221.6662 -0.00098847419 -0.0008159417 -0.0054134296 0.0032639488 -2221.6662 0 1014031 -2221.6662 -2221.6662 0.0012027015 -0.0035507615 0.0071902113 -3.1345351e-05 -2221.6662 0 Loop time of 0.263328 on 1 procs for 193 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 = -2221.66618182 -2221.66618184 -2221.66618184 Force two-norm initial, final = 0.00685904 2.70894e-05 Force max component initial, final = 0.00667301 2.37704e-05 Final line search alpha, max atom move = 1 2.37704e-05 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22364 | 0.22364 | 0.22364 | 0.0 | 84.93 Neigh | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.66 Comm | 0.0097342 | 0.0097342 | 0.0097342 | 0.0 | 3.70 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.07 Other | | 0.02798 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014031 -2220.2564 -2220.2564 2268.584 -251.08881 -13.262409 7070.1033 -2220.2564 0 1014100 -2220.3972 -2220.3972 153.25948 118.99897 356.80508 -16.025616 -2220.3972 0 1014200 -2220.4011 -2220.4011 -37.398321 73.566157 -294.54953 108.78841 -2220.4011 0 1014300 -2220.402 -2220.402 -0.65340817 -8.7729669 -0.29275574 7.1054982 -2220.402 0 1014400 -2220.4021 -2220.4021 -2.1632516 -3.385696 10.232271 -13.33633 -2220.4021 0 1014500 -2220.4021 -2220.4021 -0.57558169 -0.64205794 -0.84237403 -0.24231311 -2220.4021 0 1014600 -2220.4021 -2220.4021 1.7851366 2.0197918 2.7371651 0.59845294 -2220.4021 0 1014700 -2220.4021 -2220.4021 -0.099921924 0.92706052 1.4834919 -2.7103182 -2220.4021 0 1014800 -2220.4021 -2220.4021 -0.042284205 -0.043474821 -0.02987568 -0.053502115 -2220.4021 0 1014900 -2220.4021 -2220.4021 -0.020935877 -0.032715122 -0.0016410018 -0.028451508 -2220.4021 0 1015000 -2220.4021 -2220.4021 -0.0080944083 0.015352652 -0.013885087 -0.02575079 -2220.4021 0 1015100 -2220.4021 -2220.4021 9.9875476e-05 0.00023878518 -0.00040532621 0.00046616745 -2220.4021 0 1015200 -2220.4021 -2220.4021 4.9828813e-07 -1.234459e-05 6.1677573e-06 7.6716974e-06 -2220.4021 0 1015300 -2220.4021 -2220.4021 4.0247237e-07 2.0346534e-07 5.7837322e-07 4.2557854e-07 -2220.4021 0 1015312 -2220.4021 -2220.4021 4.6702535e-08 8.1174747e-08 8.3365626e-08 -2.4432769e-08 -2220.4021 0 Loop time of 2.50065 on 1 procs for 1281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.25640469 -2220.40208479 -2220.40208479 Force two-norm initial, final = 23.8129 5.82035e-10 Force max component initial, final = 23.3733 2.75728e-10 Final line search alpha, max atom move = 1 2.75728e-10 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6137 | 1.6137 | 1.6137 | 0.0 | 64.53 Neigh | 0.56111 | 0.56111 | 0.56111 | 0.0 | 22.44 Comm | 0.10686 | 0.10686 | 0.10686 | 0.0 | 4.27 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Modify | 0.0014977 | 0.0014977 | 0.0014977 | 0.0 | 0.06 Other | | 0.2172 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 500 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015312 -2219.2299 -2219.2299 1902.481 -323.1582 21.952323 6008.649 -2219.2299 0 1015400 -2219.3349 -2219.3349 63.324924 129.22644 -69.508784 130.25712 -2219.3349 0 1015500 -2219.3362 -2219.3362 3.6997769 11.291197 -6.1199964 5.9281299 -2219.3362 0 1015600 -2219.3364 -2219.3364 1.3758558 -2.3836413 2.3923651 4.1188437 -2219.3364 0 1015700 -2219.3364 -2219.3364 -4.1707345 -3.1256648 -1.8611548 -7.5253839 -2219.3364 0 1015800 -2219.3364 -2219.3364 -2.3405552 -1.3161657 -1.7767867 -3.9287131 -2219.3364 0 1015900 -2219.3364 -2219.3364 0.072050741 0.036077294 0.2989574 -0.11888247 -2219.3364 0 1016000 -2219.3364 -2219.3364 -0.19714593 -0.27769911 -0.21643333 -0.097305337 -2219.3364 0 1016062 -2219.3364 -2219.3364 -0.065338686 -0.111963 0.037514627 -0.12156769 -2219.3364 0 Loop time of 1.49598 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.22986411 -2219.33640391 -2219.33640391 Force two-norm initial, final = 20.2573 0.000697554 Force max component initial, final = 19.8745 0.000402103 Final line search alpha, max atom move = 1 0.000402103 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92418 | 0.92418 | 0.92418 | 0.0 | 61.78 Neigh | 0.38193 | 0.38193 | 0.38193 | 0.0 | 25.53 Comm | 0.06546 | 0.06546 | 0.06546 | 0.0 | 4.38 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.06 Other | | 0.1234 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 372 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016062 -2218.3855 -2218.3855 1556.3133 -324.75349 16.461092 4977.2322 -2218.3855 0 1016100 -2218.4553 -2218.4553 -31.219336 -105.52568 32.279318 -20.411648 -2218.4553 0 1016200 -2218.4592 -2218.4592 -13.66389 -29.274695 -26.725674 15.008701 -2218.4592 0 1016300 -2218.4594 -2218.4594 -3.6911937 2.225528 -2.6117791 -10.68733 -2218.4594 0 1016400 -2218.4594 -2218.4594 -1.7404677 0.37599395 -11.096428 5.4990311 -2218.4594 0 1016500 -2218.4594 -2218.4594 -1.1746883 -2.5917128 -1.4338791 0.50152696 -2218.4594 0 1016600 -2218.4594 -2218.4594 -0.27775405 -0.45194143 -0.26160156 -0.11971916 -2218.4594 0 1016700 -2218.4594 -2218.4594 0.55755993 0.33854862 0.661105 0.67302616 -2218.4594 0 1016800 -2218.4594 -2218.4594 0.091316931 -0.040009622 0.068419861 0.24554055 -2218.4594 0 1016883 -2218.4594 -2218.4594 -0.06007039 0.031306796 -0.039731153 -0.17178681 -2218.4594 0 Loop time of 1.69016 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.38548344 -2218.45938854 -2218.45938854 Force two-norm initial, final = 16.7922 0.000791649 Force max component initial, final = 16.4703 0.000568467 Final line search alpha, max atom move = 1 0.000568467 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.046 | 1.046 | 1.046 | 0.0 | 61.89 Neigh | 0.42859 | 0.42859 | 0.42859 | 0.0 | 25.36 Comm | 0.07292 | 0.07292 | 0.07292 | 0.0 | 4.31 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.06 Other | | 0.1415 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 382 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016883 -2217.7142 -2217.7142 1205.6074 -344.60389 2.8654568 3958.5608 -2217.7142 0 1016900 -2217.7541 -2217.7541 -890.1343 -902.05866 -780.34371 -988.00052 -2217.7541 0 1017000 -2217.7612 -2217.7612 -237.87138 -299.92662 -196.5882 -217.09932 -2217.7612 0 1017100 -2217.7617 -2217.7617 -0.53208802 -0.90195501 -0.81099938 0.11669034 -2217.7617 0 1017200 -2217.7617 -2217.7617 -3.01694 -1.2762776 -5.6499486 -2.1245938 -2217.7617 0 1017300 -2217.7617 -2217.7617 -0.033887152 -0.013982499 -0.044230986 -0.04344797 -2217.7617 0 1017400 -2217.7617 -2217.7617 -0.020570899 0.0025057454 -0.041094707 -0.023123735 -2217.7617 0 1017500 -2217.7617 -2217.7617 0.016831277 0.0046773246 0.024769413 0.021047094 -2217.7617 0 1017600 -2217.7617 -2217.7617 -0.092449288 -0.1263215 -0.047733658 -0.1032927 -2217.7617 0 1017700 -2217.7617 -2217.7617 -0.00021954362 -0.00031082974 -0.00043859635 9.0795227e-05 -2217.7617 0 1017800 -2217.7617 -2217.7617 -7.6037371e-06 -1.7002441e-05 -1.1295297e-05 5.4865275e-06 -2217.7617 0 1017803 -2217.7617 -2217.7617 9.5499744e-07 1.0014874e-05 -1.0637309e-05 3.4874267e-06 -2217.7617 0 Loop time of 1.70216 on 1 procs for 920 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 = -2217.7141653 -2217.76169145 -2217.76169145 Force two-norm initial, final = 13.3788 5.0828e-08 Force max component initial, final = 13.1044 3.52232e-08 Final line search alpha, max atom move = 1 3.52232e-08 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1765 | 1.1765 | 1.1765 | 0.0 | 69.12 Neigh | 0.29482 | 0.29482 | 0.29482 | 0.0 | 17.32 Comm | 0.070807 | 0.070807 | 0.070807 | 0.0 | 4.16 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.06 Other | | 0.1587 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 292 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017803 -2217.2051 -2217.2051 928.65242 -239.50487 13.810739 3011.6514 -2217.2051 0 1017900 -2217.2326 -2217.2326 -8.3735903 -6.8866787 -15.246299 -2.9877926 -2217.2326 0 1018000 -2217.2329 -2217.2329 4.1082136 31.426981 -12.620426 -6.4819148 -2217.2329 0 1018100 -2217.2329 -2217.2329 9.6027826 7.1945878 11.575209 10.038551 -2217.2329 0 1018200 -2217.2329 -2217.2329 0.14240662 0.14616677 -0.05158151 0.33263459 -2217.2329 0 1018300 -2217.2329 -2217.2329 0.27918992 0.27703405 0.41261172 0.147924 -2217.2329 0 1018400 -2217.2329 -2217.2329 -0.19368462 -0.26150451 0.12106637 -0.44061572 -2217.2329 0 1018500 -2217.2329 -2217.2329 9.7323321e-05 -0.0032231296 -0.044502147 0.048017247 -2217.2329 0 1018600 -2217.2329 -2217.2329 -0.074698165 0.054361061 -0.0048897548 -0.2735658 -2217.2329 0 1018700 -2217.2329 -2217.2329 -0.15175368 -0.17363335 -0.13879427 -0.1428334 -2217.2329 0 1018800 -2217.2329 -2217.2329 0.0064710527 0.04785458 -0.0523634 0.023921978 -2217.2329 0 1018900 -2217.2329 -2217.2329 0.0010750384 0.0011453 0.0010923482 0.00098746722 -2217.2329 0 1019000 -2217.2329 -2217.2329 2.7970571e-06 3.1148847e-06 2.8355407e-06 2.4407461e-06 -2217.2329 0 1019100 -2217.2329 -2217.2329 2.7602467e-07 3.1071045e-07 5.5446708e-07 -3.7103515e-08 -2217.2329 0 1019119 -2217.2329 -2217.2329 8.055021e-09 -2.3722942e-08 4.4951033e-08 2.9369724e-09 -2217.2329 0 Loop time of 2.35928 on 1 procs for 1316 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.20508153 -2217.23287625 -2217.23287625 Force two-norm initial, final = 10.1721 4.00233e-10 Force max component initial, final = 9.97278 1.48883e-10 Final line search alpha, max atom move = 1 1.48883e-10 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.712 | 1.712 | 1.712 | 0.0 | 72.57 Neigh | 0.31589 | 0.31589 | 0.31589 | 0.0 | 13.39 Comm | 0.096351 | 0.096351 | 0.096351 | 0.0 | 4.08 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.01 Modify | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.07 Other | | 0.2331 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 280 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019119 -2216.8515 -2216.8515 618.65169 -198.36753 16.002393 2038.3202 -2216.8515 0 1019200 -2216.8646 -2216.8646 -23.956229 44.409096 -43.166873 -73.110908 -2216.8646 0 1019300 -2216.8649 -2216.8649 17.974993 0.17794072 68.326836 -14.579797 -2216.8649 0 1019400 -2216.8649 -2216.8649 1.5774999 1.9559409 -0.066881728 2.8434406 -2216.8649 0 1019500 -2216.8649 -2216.8649 -0.062406445 -0.45437082 0.17804714 0.089104343 -2216.8649 0 1019600 -2216.8649 -2216.8649 -0.21061127 -0.3717966 -0.1707894 -0.089247812 -2216.8649 0 1019700 -2216.8649 -2216.8649 0.060051781 0.17145049 -0.0082890432 0.016993902 -2216.8649 0 1019800 -2216.8649 -2216.8649 -0.0021192498 -0.0041743094 -0.0097771804 0.0075937404 -2216.8649 0 1019841 -2216.8649 -2216.8649 0.0020710729 0.0018268325 0.0056715064 -0.0012851203 -2216.8649 0 Loop time of 1.49925 on 1 procs for 722 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 = -2216.85151128 -2216.86490129 -2216.86490129 Force two-norm initial, final = 6.90025 3.28239e-05 Force max component initial, final = 6.75131 1.8788e-05 Final line search alpha, max atom move = 1 1.8788e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96416 | 0.96416 | 0.96416 | 0.0 | 64.31 Neigh | 0.33429 | 0.33429 | 0.33429 | 0.0 | 22.30 Comm | 0.065423 | 0.065423 | 0.065423 | 0.0 | 4.36 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.06 Other | | 0.1343 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 280 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019841 -2216.6493 -2216.6493 348.90999 -126.97174 4.8502945 1168.8514 -2216.6493 0 1019900 -2216.6536 -2216.6536 1.4556733 7.2378005 11.753378 -14.624158 -2216.6536 0 1020000 -2216.6537 -2216.6537 4.6249009 -11.382464 21.565877 3.6912896 -2216.6537 0 1020100 -2216.6537 -2216.6537 -0.89036495 -0.015378804 -5.6450107 2.9892946 -2216.6537 0 1020200 -2216.6537 -2216.6537 -1.284898 -2.6786794 -0.65860695 -0.51740756 -2216.6537 0 1020300 -2216.6537 -2216.6537 -0.032827768 -0.079283833 -0.0078636081 -0.011335863 -2216.6537 0 1020387 -2216.6537 -2216.6537 -0.0094140977 0.01771062 -0.019988459 -0.025964454 -2216.6537 0 Loop time of 1.03988 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.64928799 -2216.65372898 -2216.65372898 Force two-norm initial, final = 3.96107 0.000150393 Force max component initial, final = 3.87211 8.60139e-05 Final line search alpha, max atom move = 1 8.60139e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69149 | 0.69149 | 0.69149 | 0.0 | 66.50 Neigh | 0.20972 | 0.20972 | 0.20972 | 0.0 | 20.17 Comm | 0.044422 | 0.044422 | 0.044422 | 0.0 | 4.27 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.07 Other | | 0.09342 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 190 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020387 -2216.5934 -2216.5934 124.01481 17.539447 5.0929568 349.41203 -2216.5934 0 1020400 -2216.5937 -2216.5937 -6.9843292 -9.3631841 -8.6976098 -2.8921937 -2216.5937 0 1020500 -2216.5938 -2216.5938 -5.6615164 21.45256 -6.3707382 -32.066371 -2216.5938 0 1020600 -2216.5938 -2216.5938 -0.96878701 -0.70371649 -1.7417209 -0.46092365 -2216.5938 0 1020700 -2216.5938 -2216.5938 -0.60700221 -0.8327262 -0.61952044 -0.36875999 -2216.5938 0 1020800 -2216.5938 -2216.5938 0.014638234 -0.0078590011 0.023793991 0.027979713 -2216.5938 0 1020900 -2216.5938 -2216.5938 2.1354856e-05 6.473203e-05 1.3197801e-05 -1.3865262e-05 -2216.5938 0 1021000 -2216.5938 -2216.5938 2.498686e-05 3.4839533e-05 1.4118243e-05 2.6002805e-05 -2216.5938 0 1021001 -2216.5938 -2216.5938 -2.1605166e-06 3.5323405e-06 -1.1297822e-05 1.2839315e-06 -2216.5938 0 Loop time of 1.12286 on 1 procs for 614 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 = -2216.59341383 -2216.5937915 -2216.5937915 Force two-norm initial, final = 1.17705 4.003e-08 Force max component initial, final = 1.15763 3.74316e-08 Final line search alpha, max atom move = 1 3.74316e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82253 | 0.82253 | 0.82253 | 0.0 | 73.25 Neigh | 0.14104 | 0.14104 | 0.14104 | 0.0 | 12.56 Comm | 0.045187 | 0.045187 | 0.045187 | 0.0 | 4.02 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.07 Other | | 0.1132 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 124 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 : 1021001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021001 -2216.6837 -2216.6837 -185.97027 20.509991 -53.977705 -524.4431 -2216.6837 0 1021100 -2216.6845 -2216.6845 -1.8127336 -9.3886657 9.8417394 -5.8912744 -2216.6845 0 1021200 -2216.6845 -2216.6845 1.2928869 -0.040054483 -0.44377875 4.3624939 -2216.6845 0 1021300 -2216.6845 -2216.6845 0.097412417 0.2815912 0.009461556 0.0011844956 -2216.6845 0 1021342 -2216.6845 -2216.6845 0.039930837 0.074796334 0.016948184 0.028047995 -2216.6845 0 Loop time of 0.717805 on 1 procs for 341 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.68367099 -2216.68453878 -2216.68453878 Force two-norm initial, final = 1.77473 0.000419959 Force max component initial, final = 1.73757 0.000247801 Final line search alpha, max atom move = 1 0.000247801 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44592 | 0.44592 | 0.44592 | 0.0 | 62.12 Neigh | 0.17901 | 0.17901 | 0.17901 | 0.0 | 24.94 Comm | 0.031234 | 0.031234 | 0.031234 | 0.0 | 4.35 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.06 Other | | 0.06109 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 154 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021342 -2216.9212 -2216.9212 -398.08976 127.67328 -22.293373 -1299.6492 -2216.9212 0 1021400 -2216.9267 -2216.9267 -25.974757 41.622625 89.580787 -209.12768 -2216.9267 0 1021500 -2216.927 -2216.927 -0.12239769 -2.0960671 1.7856979 -0.05682389 -2216.927 0 1021600 -2216.927 -2216.927 -1.17646 -0.00089907388 1.9049141 -5.4333949 -2216.927 0 1021700 -2216.927 -2216.927 0.27237803 0.022606345 0.071169141 0.72335859 -2216.927 0 1021800 -2216.927 -2216.927 0.038714899 0.14019391 -0.079609747 0.055560531 -2216.927 0 1021900 -2216.927 -2216.927 0.097988286 0.080088039 0.15664126 0.057235555 -2216.927 0 1022000 -2216.927 -2216.927 -0.010664841 -0.20152548 0.094804928 0.07472603 -2216.927 0 1022100 -2216.927 -2216.927 0.038022399 0.14041175 -0.017522887 -0.0088216627 -2216.927 0 1022200 -2216.927 -2216.927 -0.031747347 -0.055073347 -0.014827989 -0.025340705 -2216.927 0 1022300 -2216.927 -2216.927 -0.00049191402 -0.0010664062 -1.7725379e-05 -0.00039161051 -2216.927 0 1022400 -2216.927 -2216.927 2.7561201e-05 3.3693073e-05 4.0592e-05 8.3985292e-06 -2216.927 0 1022480 -2216.927 -2216.927 3.9876656e-08 -7.8683275e-08 -5.2553956e-08 2.508672e-07 -2216.927 0 Loop time of 1.87569 on 1 procs for 1138 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.92122799 -2216.92697952 -2216.92697952 Force two-norm initial, final = 4.39957 1.88023e-09 Force max component initial, final = 4.30575 8.31123e-10 Final line search alpha, max atom move = 1 8.31123e-10 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3805 | 1.3805 | 1.3805 | 0.0 | 73.60 Neigh | 0.23835 | 0.23835 | 0.23835 | 0.0 | 12.71 Comm | 0.075508 | 0.075508 | 0.075508 | 0.0 | 4.03 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 0.07 Other | | 0.1797 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 212 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022480 -2217.3121 -2217.3121 -652.80197 160.03217 -21.147797 -2097.2903 -2217.3121 0 1022500 -2217.3245 -2217.3245 72.214669 81.841707 83.917271 50.88503 -2217.3245 0 1022600 -2217.3272 -2217.3272 11.127757 -11.035196 17.763959 26.654509 -2217.3272 0 1022700 -2217.3273 -2217.3273 4.5383528 13.390582 2.9917761 -2.7672999 -2217.3273 0 1022800 -2217.3273 -2217.3273 0.24945087 2.1691454 1.2220331 -2.6428258 -2217.3273 0 1022900 -2217.3273 -2217.3273 -0.32575978 0.34512742 -1.0265934 -0.29581332 -2217.3273 0 1023000 -2217.3273 -2217.3273 -0.15257706 0.40184754 -0.14615144 -0.71342729 -2217.3273 0 1023100 -2217.3273 -2217.3273 0.0055495456 -0.01955537 0.024494439 0.011709568 -2217.3273 0 1023200 -2217.3273 -2217.3273 0.0027947208 0.0011348083 0.0043390935 0.0029102604 -2217.3273 0 1023300 -2217.3273 -2217.3273 1.0744056e-05 2.0966553e-05 1.5073961e-05 -3.8083457e-06 -2217.3273 0 1023316 -2217.3273 -2217.3273 -1.1192999e-05 -3.1816431e-05 -0.00020888137 0.0002071188 -2217.3273 0 Loop time of 1.62306 on 1 procs for 836 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 = -2217.31213387 -2217.32734334 -2217.32734334 Force two-norm initial, final = 7.08534 1.00896e-06 Force max component initial, final = 6.94757 6.91835e-07 Final line search alpha, max atom move = 1 6.91835e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0674 | 1.0674 | 1.0674 | 0.0 | 65.76 Neigh | 0.34026 | 0.34026 | 0.34026 | 0.0 | 20.96 Comm | 0.068818 | 0.068818 | 0.068818 | 0.0 | 4.24 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.06 Other | | 0.1454 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 300 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023316 -2217.8606 -2217.8606 -895.25467 226.84061 -5.5441246 -2907.0605 -2217.8606 0 1023400 -2217.8893 -2217.8893 71.85832 60.194329 180.70077 -25.320138 -2217.8893 0 1023500 -2217.8899 -2217.8899 -75.087171 -62.779778 -67.996631 -94.485105 -2217.8899 0 1023600 -2217.89 -2217.89 -3.504348 -10.888026 5.8426373 -5.4676554 -2217.89 0 1023700 -2217.89 -2217.89 0.097046548 0.10414539 0.10448481 0.082509438 -2217.89 0 1023800 -2217.89 -2217.89 -1.1851396 -1.351711 -0.95578456 -1.2479234 -2217.89 0 1023900 -2217.89 -2217.89 0.061546009 -0.0091101675 -0.010361516 0.20410971 -2217.89 0 1024000 -2217.89 -2217.89 0.027774252 0.012975728 0.12078722 -0.05044019 -2217.89 0 1024100 -2217.89 -2217.89 0.027185682 0.031879403 0.025596907 0.024080737 -2217.89 0 1024200 -2217.89 -2217.89 -0.0065261141 0.0025457101 0.0069199466 -0.029043999 -2217.89 0 1024300 -2217.89 -2217.89 -0.0097411767 0.019327992 -0.026599521 -0.021952001 -2217.89 0 1024400 -2217.89 -2217.89 0.014065198 0.0031369505 -0.0017939584 0.040852603 -2217.89 0 1024500 -2217.89 -2217.89 4.3517481e-05 -0.00070417604 -0.00031569719 0.0011504257 -2217.89 0 1024600 -2217.89 -2217.89 1.0900152e-05 8.4932313e-06 -1.9672012e-05 4.3879237e-05 -2217.89 0 1024700 -2217.89 -2217.89 4.6405487e-06 4.5588004e-06 1.0646653e-05 -1.2838071e-06 -2217.89 0 1024800 -2217.89 -2217.89 1.5180922e-08 -2.3676237e-08 2.1515729e-07 -1.4593829e-07 -2217.89 0 1024809 -2217.89 -2217.89 1.0579568e-07 1.7330475e-06 -2.0484119e-06 6.327514e-07 -2217.89 0 Loop time of 2.60002 on 1 procs for 1493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.86055862 -2217.88995811 -2217.88995811 Force two-norm initial, final = 9.81816 9.2405e-09 Force max component initial, final = 9.62828 6.78285e-09 Final line search alpha, max atom move = 1 6.78285e-09 Iterations, force evaluations = 1493 2986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8738 | 1.8738 | 1.8738 | 0.0 | 72.07 Neigh | 0.37127 | 0.37127 | 0.37127 | 0.0 | 14.28 Comm | 0.10497 | 0.10497 | 0.10497 | 0.0 | 4.04 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.02 Modify | 0.0017674 | 0.0017674 | 0.0017674 | 0.0 | 0.07 Other | | 0.2478 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 328 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024809 -2218.5745 -2218.5745 -1144.7804 260.61385 -7.0430833 -3687.9119 -2218.5745 0 1024900 -2218.622 -2218.622 82.925291 133.5358 127.95768 -12.717604 -2218.622 0 1025000 -2218.6228 -2218.6228 -2.9354264 -9.8561858 -11.60302 12.652926 -2218.6228 0 1025100 -2218.6228 -2218.6228 7.7404688 -1.3152714 3.6019188 20.934759 -2218.6228 0 1025200 -2218.6228 -2218.6228 -1.3114257 2.3044619 -4.1817518 -2.0569873 -2218.6228 0 1025300 -2218.6228 -2218.6228 -0.82629824 -2.2506057 -0.72671697 0.49842799 -2218.6228 0 1025400 -2218.6228 -2218.6228 -0.15766693 -0.0033535108 -0.40715218 -0.062495083 -2218.6228 0 1025500 -2218.6228 -2218.6228 0.11641433 -0.061584476 0.36719221 0.043635257 -2218.6228 0 1025552 -2218.6228 -2218.6228 0.059330335 0.045958318 0.098937627 0.033095059 -2218.6228 0 Loop time of 1.48253 on 1 procs for 743 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.57451033 -2218.6228498 -2218.6228498 Force two-norm initial, final = 12.4482 0.000524247 Force max component initial, final = 12.2114 0.000327506 Final line search alpha, max atom move = 1 0.000327506 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8983 | 0.8983 | 0.8983 | 0.0 | 60.59 Neigh | 0.40017 | 0.40017 | 0.40017 | 0.0 | 26.99 Comm | 0.064806 | 0.064806 | 0.064806 | 0.0 | 4.37 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.05 Other | | 0.1182 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 370 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025552 -2219.4644 -2219.4644 -1380.8683 298.75398 3.5788882 -4444.9377 -2219.4644 0 1025600 -2219.5316 -2219.5316 199.90312 -337.21451 390.00531 546.91856 -2219.5316 0 1025700 -2219.536 -2219.536 -16.575654 -20.04923 -16.561261 -13.116472 -2219.536 0 1025800 -2219.5364 -2219.5364 -3.3487622 -4.7270377 -2.3762566 -2.9429921 -2219.5364 0 1025900 -2219.5364 -2219.5364 -2.7110574 -6.334244 -0.67643105 -1.1224971 -2219.5364 0 1026000 -2219.5364 -2219.5364 3.4106851 4.4835164 4.4878568 1.260682 -2219.5364 0 1026100 -2219.5364 -2219.5364 1.0252288 0.52495291 -1.5502908 4.1010242 -2219.5364 0 1026200 -2219.5364 -2219.5364 0.0012357878 -0.019312751 0.015461969 0.0075581461 -2219.5364 0 1026300 -2219.5364 -2219.5364 1.4846722e-05 3.9272059e-05 -7.2618794e-06 1.2529987e-05 -2219.5364 0 1026400 -2219.5364 -2219.5364 -7.1446946e-06 -8.8883631e-06 -7.9565969e-06 -4.5891239e-06 -2219.5364 0 1026470 -2219.5364 -2219.5364 5.9806129e-08 4.5409932e-08 1.303719e-07 3.6365528e-09 -2219.5364 0 Loop time of 1.83219 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.46436576 -2219.53642129 -2219.53642129 Force two-norm initial, final = 15.0003 4.59387e-10 Force max component initial, final = 14.7133 4.31395e-10 Final line search alpha, max atom move = 1 4.31395e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1579 | 1.1579 | 1.1579 | 0.0 | 63.20 Neigh | 0.43784 | 0.43784 | 0.43784 | 0.0 | 23.90 Comm | 0.079256 | 0.079256 | 0.079256 | 0.0 | 4.33 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.06 Other | | 0.1559 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 410 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026470 -2220.5406 -2220.5406 -1651.6927 266.18064 -13.564685 -5207.6942 -2220.5406 0 1026500 -2220.632 -2220.632 -128.70813 14.355496 -136.60218 -263.8777 -2220.632 0 1026600 -2220.6412 -2220.6412 -22.610568 54.298574 -178.32757 56.19729 -2220.6412 0 1026700 -2220.6415 -2220.6415 -1.1318981 -1.4544624 -0.5145785 -1.4266533 -2220.6415 0 1026800 -2220.6415 -2220.6415 4.5192881 9.5007172 5.0582541 -1.0011072 -2220.6415 0 1026900 -2220.6415 -2220.6415 0.41322171 1.0313378 -0.76024545 0.96857282 -2220.6415 0 1027000 -2220.6415 -2220.6415 -0.54119386 -0.69252351 0.27468026 -1.2057383 -2220.6415 0 1027100 -2220.6415 -2220.6415 0.19863691 0.51620166 0.090764516 -0.011055447 -2220.6415 0 1027200 -2220.6415 -2220.6415 -0.1265914 -0.13579966 -0.11126832 -0.13270623 -2220.6415 0 1027300 -2220.6415 -2220.6415 0.025345235 0.038280616 -0.021659472 0.059414562 -2220.6415 0 1027400 -2220.6415 -2220.6415 0.0054770473 -0.035803135 0.024726195 0.027508082 -2220.6415 0 1027500 -2220.6415 -2220.6415 0.00064759703 7.0034834e-05 -0.0019931665 0.0038659228 -2220.6415 0 1027521 -2220.6415 -2220.6415 -0.00054032149 -0.0003724982 -0.00049955863 -0.00074890765 -2220.6415 0 Loop time of 1.92732 on 1 procs for 1051 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.54055243 -2220.64154137 -2220.64154137 Force two-norm initial, final = 17.5563 4.62242e-06 Force max component initial, final = 17.2313 2.47801e-06 Final line search alpha, max atom move = 1 2.47801e-06 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2924 | 1.2924 | 1.2924 | 0.0 | 67.06 Neigh | 0.38109 | 0.38109 | 0.38109 | 0.0 | 19.77 Comm | 0.080977 | 0.080977 | 0.080977 | 0.0 | 4.20 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.06 Other | | 0.1714 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 378 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027521 -2221.8115 -2221.8115 -1909.318 197.92277 9.2873626 -5935.1641 -2221.8115 0 1027600 -2221.9435 -2221.9435 -402.9443 -190.04267 -358.39232 -660.39791 -2221.9435 0 1027700 -2221.9455 -2221.9455 29.67863 23.033724 2.9213078 63.080858 -2221.9455 0 1027800 -2221.9456 -2221.9456 0.99339121 0.52695016 2.4706209 -0.017397444 -2221.9456 0 1027900 -2221.9457 -2221.9457 0.45706373 0.56740524 0.33848062 0.46530532 -2221.9457 0 1028000 -2221.9457 -2221.9457 -0.077467256 -0.091554195 -0.24942502 0.10857745 -2221.9457 0 1028021 -2221.9457 -2221.9457 0.0063663125 0.0045244254 0.016039435 -0.0014649225 -2221.9457 0 Loop time of 1.08209 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.81148222 -2221.94566244 -2221.94566244 Force two-norm initial, final = 19.9923 7.19706e-05 Force max component initial, final = 19.6293 5.30225e-05 Final line search alpha, max atom move = 1 5.30225e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59913 | 0.59913 | 0.59913 | 0.0 | 55.37 Neigh | 0.35376 | 0.35376 | 0.35376 | 0.0 | 32.69 Comm | 0.049611 | 0.049611 | 0.049611 | 0.0 | 4.58 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.05 Other | | 0.0789 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 355 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028021 -2223.2811 -2223.2811 -2173.3424 87.528277 42.870643 -6650.426 -2223.2811 0 1028100 -2223.4454 -2223.4454 -265.05998 -81.196942 -706.97636 -7.0066198 -2223.4454 0 1028200 -2223.4515 -2223.4515 8.6773892 7.6917304 20.510935 -2.1704981 -2223.4515 0 1028300 -2223.4516 -2223.4516 -8.0574146 -1.4883008 -14.023908 -8.6600352 -2223.4516 0 1028400 -2223.4516 -2223.4516 -0.83541216 -0.74801772 -0.91445086 -0.84376789 -2223.4516 0 1028500 -2223.4516 -2223.4516 2.1731471 0.92010561 -0.2224373 5.8217729 -2223.4516 0 1028600 -2223.4516 -2223.4516 0.038233188 0.3777528 -0.23747717 -0.025576066 -2223.4516 0 1028664 -2223.4516 -2223.4516 -0.0029653316 -0.0051625385 0.0096625526 -0.013396009 -2223.4516 0 Loop time of 1.33683 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 = -2223.28105691 -2223.45163451 -2223.45163451 Force two-norm initial, final = 22.3843 8.13359e-05 Force max component initial, final = 21.9834 4.42823e-05 Final line search alpha, max atom move = 1 4.42823e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77577 | 0.77577 | 0.77577 | 0.0 | 58.03 Neigh | 0.39824 | 0.39824 | 0.39824 | 0.0 | 29.79 Comm | 0.060113 | 0.060113 | 0.060113 | 0.0 | 4.50 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.05 Other | | 0.1018 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 394 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028664 -2224.9415 -2224.9415 -2389.2961 -94.017849 81.636431 -7155.507 -2224.9415 0 1028700 -2225.127 -2225.127 -5.5241695 -60.273922 -75.029082 118.7305 -2225.127 0 1028800 -2225.1453 -2225.1453 -11.479326 17.241705 -53.301371 1.6216879 -2225.1453 0 1028900 -2225.1458 -2225.1458 43.915792 100.26998 7.2165365 24.260862 -2225.1458 0 1029000 -2225.1459 -2225.1459 1.5208871 -0.68281529 4.4301225 0.81535411 -2225.1459 0 1029100 -2225.1459 -2225.1459 6.6142086 18.678062 -8.0575651 9.2221287 -2225.1459 0 1029200 -2225.1459 -2225.1459 -0.51055622 1.6795396 -1.3348966 -1.8763116 -2225.1459 0 1029300 -2225.1459 -2225.1459 -0.0050043529 0.7617188 -0.60080566 -0.17592619 -2225.1459 0 1029380 -2225.1459 -2225.1459 0.047630044 -0.0033603662 0.059038549 0.087211949 -2225.1459 0 Loop time of 1.62814 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 = energy tolerance Energy initial, next-to-last, final = -2224.94150409 -2225.14594752 -2225.14594752 Force two-norm initial, final = 24.0899 0.000407764 Force max component initial, final = 23.6391 0.000288127 Final line search alpha, max atom move = 1 0.000288127 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89565 | 0.89565 | 0.89565 | 0.0 | 55.01 Neigh | 0.53616 | 0.53616 | 0.53616 | 0.0 | 32.93 Comm | 0.074157 | 0.074157 | 0.074157 | 0.0 | 4.55 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.05 Other | | 0.1212 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 511 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029380 -2226.7579 -2226.7579 -2525.2789 -293.73468 198.99826 -7481.1004 -2226.7579 0 1029400 -2226.9525 -2226.9525 -359.09828 -258.12371 -234.74395 -584.42717 -2226.9525 0 1029500 -2226.9864 -2226.9864 -39.761175 22.724254 -196.05827 54.050494 -2226.9864 0 1029600 -2226.9873 -2226.9873 5.4918379 -12.002155 23.234038 5.2436315 -2226.9873 0 1029700 -2226.9874 -2226.9874 -3.4126154 -7.7125644 -5.2241402 2.6988584 -2226.9874 0 1029800 -2226.9874 -2226.9874 -0.76538513 -1.0166567 -0.9048498 -0.37464885 -2226.9874 0 1029900 -2226.9874 -2226.9874 -1.4391145 -2.794172 -2.0481994 0.52502791 -2226.9874 0 1030000 -2226.9874 -2226.9874 0.091644125 -0.19155325 0.34469116 0.12179446 -2226.9874 0 1030100 -2226.9874 -2226.9874 -0.094468813 -0.0045298702 -0.19234708 -0.086529494 -2226.9874 0 1030200 -2226.9874 -2226.9874 -0.091232401 0.19493073 -0.49751261 0.02888468 -2226.9874 0 1030300 -2226.9874 -2226.9874 0.052414991 0.063086043 0.061157063 0.033001867 -2226.9874 0 1030400 -2226.9874 -2226.9874 0.011974155 0.030554439 0.020679062 -0.015311036 -2226.9874 0 1030500 -2226.9874 -2226.9874 -0.012075943 -0.0015998318 -0.019390898 -0.015237099 -2226.9874 0 1030600 -2226.9874 -2226.9874 -1.1256854e-05 1.8152005e-05 8.2366043e-05 -0.00013428861 -2226.9874 0 1030700 -2226.9874 -2226.9874 -2.6364407e-08 -2.8070962e-08 -5.7194472e-08 6.1722123e-09 -2226.9874 0 1030720 -2226.9874 -2226.9874 1.4748947e-07 1.5028823e-07 1.7562034e-07 1.1655984e-07 -2226.9874 0 Loop time of 2.50056 on 1 procs for 1340 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.75792473 -2226.98738215 -2226.98738215 Force two-norm initial, final = 25.2112 1.04486e-09 Force max component initial, final = 24.6994 5.79481e-10 Final line search alpha, max atom move = 1 5.79481e-10 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7354 | 1.7354 | 1.7354 | 0.0 | 69.40 Neigh | 0.42589 | 0.42589 | 0.42589 | 0.0 | 17.03 Comm | 0.10284 | 0.10284 | 0.10284 | 0.0 | 4.11 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.02 Modify | 0.0015612 | 0.0015612 | 0.0015612 | 0.0 | 0.06 Other | | 0.2345 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 399 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030720 -2228.6543 -2228.6543 -2576.1294 -601.13187 356.37887 -7483.6351 -2228.6543 0 1030800 -2228.8788 -2228.8788 -152.57272 34.954903 -729.13624 236.46318 -2228.8788 0 1030900 -2228.8894 -2228.8894 19.482543 38.611573 23.544796 -3.7087384 -2228.8894 0 1031000 -2228.8898 -2228.8898 6.0269341 -2.6151405 8.3447395 12.351203 -2228.8898 0 1031100 -2228.8899 -2228.8899 -2.0788549 -3.3984063 -1.8903563 -0.94780214 -2228.8899 0 1031200 -2228.8899 -2228.8899 0.13758328 -0.14067318 0.08492364 0.46849937 -2228.8899 0 1031300 -2228.8899 -2228.8899 -0.76724762 0.72697059 -1.8884842 -1.1402292 -2228.8899 0 1031400 -2228.8899 -2228.8899 0.31538405 -0.3210908 1.2708444 -0.0036014795 -2228.8899 0 1031500 -2228.8899 -2228.8899 -0.13969427 -0.15928081 -0.1375252 -0.1222768 -2228.8899 0 1031600 -2228.8899 -2228.8899 0.0055880902 -0.042455839 -0.002018787 0.061238897 -2228.8899 0 1031648 -2228.8899 -2228.8899 -0.0021247236 0.014849605 0.0018579523 -0.023081728 -2228.8899 0 Loop time of 1.97582 on 1 procs for 928 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 = -2228.65428326 -2228.88989204 -2228.88989204 Force two-norm initial, final = 25.2993 0.000158152 Force max component initial, final = 24.692 7.61647e-05 Final line search alpha, max atom move = 1 7.61647e-05 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2274 | 1.2274 | 1.2274 | 0.0 | 62.12 Neigh | 0.4977 | 0.4977 | 0.4977 | 0.0 | 25.19 Comm | 0.084206 | 0.084206 | 0.084206 | 0.0 | 4.26 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.06 Other | | 0.1651 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 Neighbor list builds = 448 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031648 -2230.4997 -2230.4997 -2456.0909 -974.6262 594.53817 -6988.1846 -2230.4997 0 1031700 -2230.6984 -2230.6984 -22.792123 48.826337 -34.751534 -82.451173 -2230.6984 0 1031800 -2230.7073 -2230.7073 -19.093638 -63.74354 28.612448 -22.149823 -2230.7073 0 1031900 -2230.7075 -2230.7075 -13.523413 9.2564872 -38.228978 -11.597748 -2230.7075 0 1032000 -2230.7076 -2230.7076 -0.024540481 -7.0888481 0.86247002 6.1527566 -2230.7076 0 1032100 -2230.7076 -2230.7076 -1.6947269 -3.6165013 0.33419155 -1.801871 -2230.7076 0 1032200 -2230.7076 -2230.7076 0.69265052 1.0411638 0.28717923 0.74960853 -2230.7076 0 1032300 -2230.7076 -2230.7076 0.730144 0.98866246 1.767269 -0.5654995 -2230.7076 0 1032400 -2230.7076 -2230.7076 -0.0004656988 0.0056344887 -0.01361322 0.006581635 -2230.7076 0 1032500 -2230.7076 -2230.7076 3.8438036e-05 5.0943395e-05 1.1393742e-05 5.2976971e-05 -2230.7076 0 1032575 -2230.7076 -2230.7076 -9.9363705e-05 -5.6577904e-05 -0.00020400435 -3.7508858e-05 -2230.7076 0 Loop time of 1.85123 on 1 procs for 927 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 = -2230.49969306 -2230.70761303 -2230.70761303 Force two-norm initial, final = 23.8279 7.13338e-07 Force max component initial, final = 23.0427 6.72269e-07 Final line search alpha, max atom move = 1 6.72269e-07 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1053 | 1.1053 | 1.1053 | 0.0 | 59.71 Neigh | 0.50168 | 0.50168 | 0.50168 | 0.0 | 27.10 Comm | 0.086344 | 0.086344 | 0.086344 | 0.0 | 4.66 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.06 Other | | 0.1566 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 446 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032575 -2232.0919 -2232.0919 -2127.2682 -1390.6897 905.20259 -5896.3176 -2232.0919 0 1032600 -2232.2199 -2232.2199 157.99309 389.45594 397.56009 -313.03676 -2232.2199 0 1032700 -2232.2368 -2232.2368 -2.7429054 14.779805 39.207411 -62.215933 -2232.2368 0 1032800 -2232.2376 -2232.2376 58.238117 94.776068 20.907126 59.031155 -2232.2376 0 1032900 -2232.2378 -2232.2378 1.6384878 7.6835628 -0.026562252 -2.741537 -2232.2378 0 1033000 -2232.2378 -2232.2378 -9.1987357 -21.685418 -17.083273 11.172484 -2232.2378 0 1033100 -2232.2378 -2232.2378 0.16680481 0.052628401 0.271539 0.17624702 -2232.2378 0 1033200 -2232.2378 -2232.2378 0.10878104 0.10503068 0.06507214 0.15624031 -2232.2378 0 1033300 -2232.2378 -2232.2378 -0.07143518 -0.049507496 -0.10486263 -0.059935419 -2232.2378 0 1033374 -2232.2378 -2232.2378 -0.0039801549 -0.0046080436 -0.0044101506 -0.0029222705 -2232.2378 0 Loop time of 1.35751 on 1 procs for 799 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.091903 -2232.2377946 -2232.2377946 Force two-norm initial, final = 20.5852 3.40898e-05 Force max component initial, final = 19.4314 1.51791e-05 Final line search alpha, max atom move = 1 1.51791e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8499 | 0.8499 | 0.8499 | 0.0 | 62.61 Neigh | 0.34559 | 0.34559 | 0.34559 | 0.0 | 25.46 Comm | 0.059589 | 0.059589 | 0.059589 | 0.0 | 4.39 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.06 Other | | 0.1015 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 387 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033374 -2233.2065 -2233.2065 -1514.2174 -1837.0486 1310.3975 -4016.0012 -2233.2065 0 1033400 -2233.2661 -2233.2661 92.077906 135.09428 46.0654 95.074038 -2233.2661 0 1033500 -2233.2736 -2233.2736 8.176472 -6.6855241 -26.186534 57.401474 -2233.2736 0 1033600 -2233.2738 -2233.2738 -3.9583261 -10.549819 -8.9977538 7.6725948 -2233.2738 0 1033700 -2233.2739 -2233.2739 0.8478082 1.575894 4.993657 -4.0261264 -2233.2739 0 1033800 -2233.2739 -2233.2739 -0.49571946 -2.0724636 1.7779563 -1.192651 -2233.2739 0 1033900 -2233.2739 -2233.2739 0.74976394 0.50048088 0.88747315 0.8613378 -2233.2739 0 1034000 -2233.2739 -2233.2739 -0.25252884 -0.47157044 -0.11918148 -0.1668346 -2233.2739 0 1034100 -2233.2739 -2233.2739 0.085067167 0.18028849 -0.054697012 0.12961002 -2233.2739 0 1034200 -2233.2739 -2233.2739 -0.025544642 0.015302386 -0.11585894 0.023922628 -2233.2739 0 1034300 -2233.2739 -2233.2739 -0.002649913 -0.0010689032 -0.0040712513 -0.0028095844 -2233.2739 0 1034400 -2233.2739 -2233.2739 -2.2815335e-06 -2.388583e-06 -2.5724081e-06 -1.8836095e-06 -2233.2739 0 1034451 -2233.2739 -2233.2739 1.0003264e-05 1.098964e-05 1.2444481e-05 6.5756726e-06 -2233.2739 0 Loop time of 1.75004 on 1 procs for 1077 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 = -2233.20653459 -2233.27385495 -2233.27385495 Force two-norm initial, final = 15.4273 5.89266e-08 Force max component initial, final = 13.2288 4.09707e-08 Final line search alpha, max atom move = 1 4.09707e-08 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1875 | 1.1875 | 1.1875 | 0.0 | 67.85 Neigh | 0.3388 | 0.3388 | 0.3388 | 0.0 | 19.36 Comm | 0.073145 | 0.073145 | 0.073145 | 0.0 | 4.18 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.06 Other | | 0.1493 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 370 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034451 -2233.6868 -2233.6868 -614.30798 -1901.8134 1709.6798 -1650.7902 -2233.6868 0 1034500 -2233.6987 -2233.6987 -100.22316 -62.307929 -197.87008 -40.491483 -2233.6987 0 1034600 -2233.6994 -2233.6994 42.914985 -28.234764 66.972378 90.007342 -2233.6994 0 1034700 -2233.6994 -2233.6994 1.2795659 2.167935 0.72549988 0.94526274 -2233.6994 0 1034800 -2233.6994 -2233.6994 0.8303448 1.136002 0.42307723 0.93195512 -2233.6994 0 1034900 -2233.6994 -2233.6994 0.61171964 0.38959238 0.90484685 0.54071969 -2233.6994 0 1035000 -2233.6994 -2233.6994 0.066366108 0.1208255 0.099099832 -0.020827008 -2233.6994 0 1035100 -2233.6994 -2233.6994 -0.0055334092 0.019690352 -0.0034738527 -0.032816727 -2233.6994 0 1035200 -2233.6994 -2233.6994 -0.0055387767 -0.0054891332 -0.0098390962 -0.0012881007 -2233.6994 0 1035300 -2233.6994 -2233.6994 -0.00018113475 -0.00014187498 3.1707986e-05 -0.00043323725 -2233.6994 0 1035396 -2233.6994 -2233.6994 -4.1826307e-06 -2.8035292e-05 4.03308e-06 1.145432e-05 -2233.6994 0 Loop time of 1.52329 on 1 procs for 945 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 = -2233.68680004 -2233.69940087 -2233.69940087 Force two-norm initial, final = 10.0915 1.4891e-07 Force max component initial, final = 6.26272 9.23319e-08 Final line search alpha, max atom move = 1 9.23319e-08 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0573 | 1.0573 | 1.0573 | 0.0 | 69.41 Neigh | 0.27097 | 0.27097 | 0.27097 | 0.0 | 17.79 Comm | 0.063537 | 0.063537 | 0.063537 | 0.0 | 4.17 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.06 Other | | 0.1303 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 300 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035396 -2233.5567 -2233.5567 212.69368 -1893.8326 1967.437 564.47659 -2233.5567 0 1035400 -2233.5586 -2233.5586 -127.05828 -223.45911 -64.874676 -92.841071 -2233.5586 0 1035500 -2233.5597 -2233.5597 0.76014668 -3.495887 11.268521 -5.4921938 -2233.5597 0 1035600 -2233.5597 -2233.5597 -0.57139912 -0.57364408 -0.80640962 -0.33414365 -2233.5597 0 1035700 -2233.5597 -2233.5597 1.5838566 -0.5628208 3.9107666 1.4036241 -2233.5597 0 1035790 -2233.5597 -2233.5597 0.014239155 0.023800244 0.013185078 0.0057321415 -2233.5597 0 Loop time of 0.716751 on 1 procs for 394 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 = -2233.55673471 -2233.55969225 -2233.55969225 Force two-norm initial, final = 9.19051 0.000208129 Force max component initial, final = 6.47808 7.83906e-05 Final line search alpha, max atom move = 1 7.83906e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45283 | 0.45283 | 0.45283 | 0.0 | 63.18 Neigh | 0.17426 | 0.17426 | 0.17426 | 0.0 | 24.31 Comm | 0.031896 | 0.031896 | 0.031896 | 0.0 | 4.45 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.07 Other | | 0.05717 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 172 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035790 -2233.0053 -2233.0053 834.9618 -1713.006 2028.2518 2189.6396 -2233.0053 0 1035800 -2233.0193 -2233.0193 -97.415031 -231.79415 -18.908887 -41.542054 -2233.0193 0 1035900 -2233.0243 -2233.0243 70.148989 117.22789 89.146879 4.0721993 -2233.0243 0 1036000 -2233.0247 -2233.0247 8.7219938 18.508285 5.3621734 2.2955233 -2233.0247 0 1036100 -2233.0247 -2233.0247 0.096618598 0.22428645 -0.3214538 0.38702314 -2233.0247 0 1036200 -2233.0247 -2233.0247 1.3592761 -0.44164743 1.4300556 3.0894201 -2233.0247 0 1036300 -2233.0247 -2233.0247 -0.40553757 -0.43872017 -0.44754242 -0.33035013 -2233.0247 0 1036400 -2233.0247 -2233.0247 0.16384666 0.17631048 0.18461619 0.13061331 -2233.0247 0 1036437 -2233.0247 -2233.0247 -0.1909309 -0.23343882 -0.14617103 -0.19318284 -2233.0247 0 Loop time of 1.20353 on 1 procs for 647 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.00526125 -2233.02473008 -2233.02473008 Force two-norm initial, final = 11.4378 0.00120753 Force max component initial, final = 7.20998 0.000768974 Final line search alpha, max atom move = 1 0.000768974 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.751 | 0.751 | 0.751 | 0.0 | 62.40 Neigh | 0.30272 | 0.30272 | 0.30272 | 0.0 | 25.15 Comm | 0.052766 | 0.052766 | 0.052766 | 0.0 | 4.38 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.06 Other | | 0.09616 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 309 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036437 -2232.261 -2232.261 1201.4353 -1396.6553 1914.4995 3086.4616 -2232.261 0 1036500 -2232.2949 -2232.2949 -82.506968 -21.5218 -156.37798 -69.621126 -2232.2949 0 1036600 -2232.2963 -2232.2963 4.8063425 8.3408707 -0.20737311 6.28553 -2232.2963 0 1036700 -2232.2964 -2232.2964 -0.38601083 -0.34348035 -0.81466645 0.00011432482 -2232.2964 0 1036800 -2232.2964 -2232.2964 0.066831608 0.18042322 0.27156834 -0.25149674 -2232.2964 0 1036900 -2232.2964 -2232.2964 0.16702986 0.19264198 0.052825597 0.25562201 -2232.2964 0 1036949 -2232.2964 -2232.2964 -0.058244922 -0.059221633 0.061363921 -0.17687705 -2232.2964 0 Loop time of 1.11776 on 1 procs for 512 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 = -2232.26104847 -2232.29635868 -2232.29635868 Force two-norm initial, final = 12.9944 0.00086515 Force max component initial, final = 10.1645 0.000582473 Final line search alpha, max atom move = 1 0.000582473 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65351 | 0.65351 | 0.65351 | 0.0 | 58.47 Neigh | 0.32323 | 0.32323 | 0.32323 | 0.0 | 28.92 Comm | 0.050637 | 0.050637 | 0.050637 | 0.0 | 4.53 Output | 0.0017457 | 0.0017457 | 0.0017457 | 0.0 | 0.16 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.07 Other | | 0.08783 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 297 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036949 -2231.5001 -2231.5001 1296.313 -1139.2504 1688.9965 3339.1929 -2231.5001 0 1037000 -2231.5369 -2231.5369 34.631732 101.09694 12.687257 -9.8890044 -2231.5369 0 1037100 -2231.5388 -2231.5388 -20.139038 -35.361905 8.8619736 -33.917183 -2231.5388 0 1037200 -2231.5388 -2231.5388 -5.9752303 -0.55300077 -9.9521 -7.4205902 -2231.5388 0 1037300 -2231.5388 -2231.5388 0.26514888 0.50917271 0.37320693 -0.086933003 -2231.5388 0 1037400 -2231.5388 -2231.5388 -0.063159702 -0.18686124 0.0096529724 -0.01227084 -2231.5388 0 1037500 -2231.5388 -2231.5388 -0.10108107 -0.0090735598 -0.086576771 -0.20759289 -2231.5388 0 1037596 -2231.5388 -2231.5388 -0.041718461 0.0070186957 -0.021752961 -0.11042112 -2231.5388 0 Loop time of 1.33966 on 1 procs for 647 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 = -2231.50014296 -2231.53881721 -2231.53881721 Force two-norm initial, final = 13.0813 0.000374627 Force max component initial, final = 10.9992 0.000363707 Final line search alpha, max atom move = 1 0.000363707 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82855 | 0.82855 | 0.82855 | 0.0 | 61.85 Neigh | 0.34689 | 0.34689 | 0.34689 | 0.0 | 25.89 Comm | 0.057282 | 0.057282 | 0.057282 | 0.0 | 4.28 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.06 Other | | 0.106 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 332 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037596 -2230.8272 -2230.8272 1112.0345 -909.08366 1333.9118 2911.2754 -2230.8272 0 1037600 -2230.8307 -2230.8307 -1200.1224 -2147.2127 -1789.944 336.78945 -2230.8307 0 1037700 -2230.8575 -2230.8575 -19.446693 -19.693251 -2.0624488 -36.584379 -2230.8575 0 1037800 -2230.8579 -2230.8579 -30.184962 0.11254533 -33.106959 -57.560473 -2230.8579 0 1037900 -2230.8579 -2230.8579 -4.7484577 2.8565274 -13.361657 -3.7402432 -2230.8579 0 1038000 -2230.8579 -2230.8579 1.3537831 -4.2959378 2.473035 5.8842521 -2230.8579 0 1038100 -2230.8579 -2230.8579 -0.29210712 -0.32551604 -0.33597109 -0.21483422 -2230.8579 0 1038200 -2230.8579 -2230.8579 -0.0089919695 -0.010504418 -0.04703834 0.03056685 -2230.8579 0 1038300 -2230.8579 -2230.8579 -0.035853471 0.073083574 -0.069753379 -0.11089061 -2230.8579 0 1038371 -2230.8579 -2230.8579 0.0001443846 -0.0021264504 0.0017566691 0.0008029351 -2230.8579 0 Loop time of 1.52268 on 1 procs for 775 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.82723747 -2230.85793198 -2230.85793198 Force two-norm initial, final = 11.1525 1.08279e-05 Force max component initial, final = 9.59193 7.00832e-06 Final line search alpha, max atom move = 1 7.00832e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94101 | 0.94101 | 0.94101 | 0.0 | 61.80 Neigh | 0.38862 | 0.38862 | 0.38862 | 0.0 | 25.52 Comm | 0.068213 | 0.068213 | 0.068213 | 0.0 | 4.48 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.07 Other | | 0.1236 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 376 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038371 -2230.2973 -2230.2973 886.74955 -649.26413 989.62745 2319.8853 -2230.2973 0 1038400 -2230.3145 -2230.3145 -449.59449 -168.68801 -503.93471 -676.16076 -2230.3145 0 1038500 -2230.3167 -2230.3167 -12.772816 -27.875194 -0.51480943 -9.9284439 -2230.3167 0 1038600 -2230.3167 -2230.3167 2.9928081 0.47686635 7.0069387 1.4946193 -2230.3167 0 1038700 -2230.3167 -2230.3167 0.22245924 -0.30360551 0.15553985 0.81544337 -2230.3167 0 1038800 -2230.3167 -2230.3167 -0.035378583 0.017529689 -0.033745764 -0.089919675 -2230.3167 0 1038838 -2230.3167 -2230.3167 0.24756977 0.2638345 0.26201369 0.21686113 -2230.3167 0 Loop time of 0.99248 on 1 procs for 467 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.29734286 -2230.31674744 -2230.31674744 Force two-norm initial, final = 8.73021 0.00142908 Force max component initial, final = 7.64505 0.000869656 Final line search alpha, max atom move = 1 0.000869656 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5725 | 0.5725 | 0.5725 | 0.0 | 57.68 Neigh | 0.29622 | 0.29622 | 0.29622 | 0.0 | 29.85 Comm | 0.0456 | 0.0456 | 0.0456 | 0.0 | 4.59 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.06 Other | | 0.07737 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 284 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038838 -2229.942 -2229.942 598.07727 -396.88397 628.00509 1563.1107 -2229.942 0 1038900 -2229.9506 -2229.9506 -8.6159476 -8.137367 2.9011104 -20.611586 -2229.9506 0 1039000 -2229.9509 -2229.9509 1.2319692 -0.82975228 0.92243692 3.603223 -2229.9509 0 1039100 -2229.9509 -2229.9509 -0.39130299 -0.26440235 1.4415321 -2.3510387 -2229.9509 0 1039200 -2229.951 -2229.951 0.90774856 0.88274803 0.79378035 1.0467173 -2229.951 0 1039300 -2229.951 -2229.951 -0.019440618 0.081879141 0.29692639 -0.43712738 -2229.951 0 1039400 -2229.951 -2229.951 -0.0049409343 -0.0059773084 -0.0091786631 0.00033316858 -2229.951 0 1039479 -2229.951 -2229.951 -0.0025228187 -0.002637028 -0.0041587181 -0.00077271012 -2229.951 0 Loop time of 1.17472 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.9420411 -2229.95095088 -2229.95095088 Force two-norm initial, final = 5.80478 2.22208e-05 Force max component initial, final = 5.15201 1.37085e-05 Final line search alpha, max atom move = 1 1.37085e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76644 | 0.76644 | 0.76644 | 0.0 | 65.24 Neigh | 0.2569 | 0.2569 | 0.2569 | 0.0 | 21.87 Comm | 0.05073 | 0.05073 | 0.05073 | 0.0 | 4.32 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.06 Other | | 0.09978 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 258 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039479 -2229.776 -2229.776 266.81241 -210.78088 283.24174 727.97637 -2229.776 0 1039500 -2229.7777 -2229.7777 -103.61997 -33.866972 -124.6376 -152.35533 -2229.7777 0 1039600 -2229.778 -2229.778 -0.26934994 15.2861 -12.396323 -3.6978266 -2229.778 0 1039700 -2229.778 -2229.778 -0.36628913 -0.12587992 -0.29566112 -0.67732633 -2229.778 0 1039800 -2229.778 -2229.778 -0.12028757 -0.23761595 0.25285895 -0.37610572 -2229.778 0 1039900 -2229.778 -2229.778 0.17591648 0.20680638 0.054548933 0.26639412 -2229.778 0 1040000 -2229.778 -2229.778 -0.12206372 -0.19824263 -0.24849188 0.080543345 -2229.778 0 1040030 -2229.778 -2229.778 -0.05625151 -0.1115743 -0.02160632 -0.035573908 -2229.778 0 Loop time of 1.16178 on 1 procs for 551 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 = -2229.77599272 -2229.77799198 -2229.77799198 Force two-norm initial, final = 2.71499 0.000413414 Force max component initial, final = 2.39969 0.000367818 Final line search alpha, max atom move = 1 0.000367818 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71268 | 0.71268 | 0.71268 | 0.0 | 61.34 Neigh | 0.29791 | 0.29791 | 0.29791 | 0.0 | 25.64 Comm | 0.051898 | 0.051898 | 0.051898 | 0.0 | 4.47 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.07 Other | | 0.09826 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 280 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040030 -2229.8044 -2229.8044 -47.692367 3.498167 -41.983427 -104.59184 -2229.8044 0 1040100 -2229.8044 -2229.8044 0.89899054 1.43605 0.82981046 0.43111112 -2229.8044 0 1040200 -2229.8044 -2229.8044 -0.076782876 -0.14346445 -0.019870889 -0.067013288 -2229.8044 0 1040219 -2229.8044 -2229.8044 0.0049221842 0.0022408532 0.020820217 -0.0082945179 -2229.8044 0 Loop time of 0.394288 on 1 procs for 189 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 = -2229.80439753 -2229.80443319 -2229.80443319 Force two-norm initial, final = 0.377252 0.000230908 Force max component initial, final = 0.344793 6.86345e-05 Final line search alpha, max atom move = 1 6.86345e-05 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23936 | 0.23936 | 0.23936 | 0.0 | 60.71 Neigh | 0.10503 | 0.10503 | 0.10503 | 0.0 | 26.64 Comm | 0.01859 | 0.01859 | 0.01859 | 0.0 | 4.71 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.08 Other | | 0.03095 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040219 -2230.0252 -2230.0252 -341.78049 234.37911 -352.61698 -907.10359 -2230.0252 0 1040300 -2230.0282 -2230.0282 -3.936908 -16.176305 -37.763238 42.12882 -2230.0282 0 1040400 -2230.0283 -2230.0283 2.2038355 2.1806119 2.105104 2.3257907 -2230.0283 0 1040500 -2230.0283 -2230.0283 0.40298118 0.071825122 1.0928739 0.044244507 -2230.0283 0 1040600 -2230.0283 -2230.0283 -0.095145326 -0.4432086 0.49351764 -0.33574502 -2230.0283 0 1040700 -2230.0283 -2230.0283 -0.002691399 -0.008007845 -0.00052441837 0.00045806638 -2230.0283 0 1040715 -2230.0283 -2230.0283 0.0012207806 0.0032001642 -0.00021945732 0.00068163498 -2230.0283 0 Loop time of 0.865857 on 1 procs for 496 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 = -2230.02517556 -2230.02828713 -2230.02828713 Force two-norm initial, final = 3.35763 2.10995e-05 Force max component initial, final = 2.99029 1.05485e-05 Final line search alpha, max atom move = 1 1.05485e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54838 | 0.54838 | 0.54838 | 0.0 | 63.33 Neigh | 0.21006 | 0.21006 | 0.21006 | 0.0 | 24.26 Comm | 0.038458 | 0.038458 | 0.038458 | 0.0 | 4.44 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.06 Other | | 0.06827 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 218 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040715 -2230.4323 -2230.4323 -647.86797 437.32401 -679.15012 -1701.7778 -2230.4323 0 1040800 -2230.4429 -2230.4429 16.214479 -119.26033 134.30667 33.597097 -2230.4429 0 1040900 -2230.4431 -2230.4431 -13.764456 -19.515616 -19.629841 -2.1479112 -2230.4431 0 1041000 -2230.4431 -2230.4431 0.23264947 1.7079362 -0.011510241 -0.99847754 -2230.4431 0 1041100 -2230.4431 -2230.4431 -1.2013404 -1.447798 -1.2534665 -0.90275677 -2230.4431 0 1041181 -2230.4431 -2230.4431 0.33773784 0.2318147 0.54413781 0.23726101 -2230.4431 0 Loop time of 0.945482 on 1 procs for 466 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 = -2230.43226893 -2230.44307518 -2230.44307518 Force two-norm initial, final = 6.31312 0.00219626 Force max component initial, final = 5.60957 0.00179345 Final line search alpha, max atom move = 1 0.00179345 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55638 | 0.55638 | 0.55638 | 0.0 | 58.85 Neigh | 0.27678 | 0.27678 | 0.27678 | 0.0 | 29.27 Comm | 0.042872 | 0.042872 | 0.042872 | 0.0 | 4.53 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.06 Other | | 0.06878 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48560 ave 48560 max 48560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48560 Ave neighs/atom = 418.621 Neighbor list builds = 296 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041181 -2231.0068 -2231.0068 -859.23588 685.94207 -967.49588 -2296.1538 -2231.0068 0 1041200 -2231.0248 -2231.0248 -316.81961 -355.55847 -76.065706 -518.83465 -2231.0248 0 1041300 -2231.0275 -2231.0275 -4.7120858 -3.8563083 0.13269921 -10.412648 -2231.0275 0 1041400 -2231.0277 -2231.0277 -8.7765023 -26.208473 -31.286214 31.16518 -2231.0277 0 1041500 -2231.0277 -2231.0277 1.8469972 2.064208 0.37969629 3.0970872 -2231.0277 0 1041600 -2231.0277 -2231.0277 -0.21052654 -2.5625947 0.80784517 1.1231699 -2231.0277 0 1041700 -2231.0277 -2231.0277 0.029904322 0.041189052 0.066220537 -0.017696623 -2231.0277 0 1041800 -2231.0277 -2231.0277 -0.2457707 -0.31205954 -0.43373613 0.0084835693 -2231.0277 0 1041900 -2231.0277 -2231.0277 -4.0879884e-05 0.00053938025 -0.00054866034 -0.00011335956 -2231.0277 0 1042000 -2231.0277 -2231.0277 -8.1863003e-09 -1.4690313e-07 -1.7540806e-07 2.977523e-07 -2231.0277 0 1042100 -2231.0277 -2231.0277 -1.6916742e-09 -8.327165e-08 6.1726325e-08 1.6470302e-08 -2231.0277 0 1042145 -2231.0277 -2231.0277 3.534815e-08 -1.1749097e-08 1.1008534e-08 1.0678501e-07 -2231.0277 0 Loop time of 1.7845 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.00682607 -2231.02770341 -2231.02770341 Force two-norm initial, final = 8.66407 4.08375e-10 Force max component initial, final = 7.56781 3.51961e-10 Final line search alpha, max atom move = 1 3.51961e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1582 | 1.1582 | 1.1582 | 0.0 | 64.91 Neigh | 0.39351 | 0.39351 | 0.39351 | 0.0 | 22.05 Comm | 0.078397 | 0.078397 | 0.078397 | 0.0 | 4.39 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.07 Other | | 0.1529 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 392 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042145 -2231.7092 -2231.7092 -1047.3972 889.68486 -1262.7899 -2769.0866 -2231.7092 0 1042200 -2231.7389 -2231.7389 5.7831169 19.453155 10.467046 -12.570851 -2231.7389 0 1042300 -2231.7401 -2231.7401 -6.2474081 -7.4924854 73.90291 -85.152649 -2231.7401 0 1042400 -2231.7401 -2231.7401 -1.3700189 -0.34896737 -1.3353101 -2.4257792 -2231.7401 0 1042500 -2231.7402 -2231.7402 -6.1311199 5.651373 -18.295885 -5.7488478 -2231.7402 0 1042600 -2231.7402 -2231.7402 0.05484105 -0.22593771 0.42113473 -0.030673864 -2231.7402 0 1042700 -2231.7402 -2231.7402 -0.26030669 -0.13529381 -0.31593585 -0.32969042 -2231.7402 0 1042743 -2231.7402 -2231.7402 0.12904485 0.050539611 0.18870647 0.14788847 -2231.7402 0 Loop time of 1.40571 on 1 procs for 598 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 = -2231.70923492 -2231.74015561 -2231.74015561 Force two-norm initial, final = 10.6236 0.000808869 Force max component initial, final = 9.12494 0.000621754 Final line search alpha, max atom move = 1 0.000621754 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80115 | 0.80115 | 0.80115 | 0.0 | 56.99 Neigh | 0.44851 | 0.44851 | 0.44851 | 0.0 | 31.91 Comm | 0.058102 | 0.058102 | 0.058102 | 0.0 | 4.13 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.06 Other | | 0.097 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 368 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042743 -2232.4725 -2232.4725 -1160.5231 1114.4507 -1539.0067 -3057.0133 -2232.4725 0 1042800 -2232.5075 -2232.5075 61.370618 183.63144 -84.801708 85.282122 -2232.5075 0 1042900 -2232.5088 -2232.5088 -40.630909 -49.308381 -19.103745 -53.4806 -2232.5088 0 1043000 -2232.509 -2232.509 -0.73523873 0.65423136 -0.69688049 -2.1630671 -2232.509 0 1043100 -2232.509 -2232.509 0.62906852 0.52692059 0.49456475 0.86572021 -2232.509 0 1043200 -2232.509 -2232.509 0.66871321 2.8997743 -0.57894564 -0.31468909 -2232.509 0 1043300 -2232.509 -2232.509 -0.091623257 -0.24120553 -0.050933512 0.017269274 -2232.509 0 1043324 -2232.509 -2232.509 -0.10117657 -0.063588852 -0.16536049 -0.074580357 -2232.509 0 Loop time of 1.41694 on 1 procs for 581 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 = -2232.47245423 -2232.5089885 -2232.5089885 Force two-norm initial, final = 12.0369 0.000694225 Force max component initial, final = 10.0716 0.000544729 Final line search alpha, max atom move = 1 0.000544729 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79115 | 0.79115 | 0.79115 | 0.0 | 55.84 Neigh | 0.41208 | 0.41208 | 0.41208 | 0.0 | 29.08 Comm | 0.067315 | 0.067315 | 0.067315 | 0.0 | 4.75 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.06 Other | | 0.1455 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 336 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043324 -2233.1831 -2233.1831 -1029.7067 1379.1653 -1773.0158 -2695.2697 -2233.1831 0 1043400 -2233.2123 -2233.2123 68.715139 12.598261 22.754865 170.79229 -2233.2123 0 1043500 -2233.2137 -2233.2137 -19.413615 -49.315738 24.037385 -32.962491 -2233.2137 0 1043600 -2233.2137 -2233.2137 1.701912 2.3862271 0.96762863 1.7518803 -2233.2137 0 1043700 -2233.2137 -2233.2137 -0.043610451 -0.080691124 0.071405228 -0.12154546 -2233.2137 0 1043800 -2233.2137 -2233.2137 -0.091348163 -0.063046999 -0.1042541 -0.10674339 -2233.2137 0 1043900 -2233.2137 -2233.2137 -0.027510002 0.009837954 0.10929249 -0.20166045 -2233.2137 0 1043976 -2233.2137 -2233.2137 -0.0061993533 0.0061618111 -0.10822321 0.083463338 -2233.2137 0 Loop time of 1.35254 on 1 procs for 652 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 = -2233.1830921 -2233.2137087 -2233.2137087 Force two-norm initial, final = 11.7108 0.00048492 Force max component initial, final = 8.87779 0.000356458 Final line search alpha, max atom move = 1 0.000356458 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88735 | 0.88735 | 0.88735 | 0.0 | 65.61 Neigh | 0.29715 | 0.29715 | 0.29715 | 0.0 | 21.97 Comm | 0.056217 | 0.056217 | 0.056217 | 0.0 | 4.16 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.07 Other | | 0.1108 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48600 ave 48600 max 48600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48600 Ave neighs/atom = 418.966 Neighbor list builds = 296 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043976 -2233.6658 -2233.6658 -677.00222 1674.1556 -1911.1885 -1793.9738 -2233.6658 0 1044000 -2233.6786 -2233.6786 -71.605626 147.95431 -293.26939 -69.501802 -2233.6786 0 1044100 -2233.6803 -2233.6803 3.0825064 30.457309 -27.400514 6.1907244 -2233.6803 0 1044200 -2233.6803 -2233.6803 0.10248423 0.98127905 -0.039220931 -0.63460542 -2233.6803 0 1044300 -2233.6803 -2233.6803 0.18117399 0.18599781 0.1597855 0.19773865 -2233.6803 0 1044400 -2233.6803 -2233.6803 0.10218285 0.34259952 -0.26126645 0.22521549 -2233.6803 0 1044500 -2233.6803 -2233.6803 0.19737232 0.46177493 0.32185818 -0.19151614 -2233.6803 0 1044512 -2233.6803 -2233.6803 0.1728738 -0.096739592 0.24460732 0.37075367 -2233.6803 0 Loop time of 1.10591 on 1 procs for 536 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 = -2233.66580362 -2233.68034366 -2233.68034366 Force two-norm initial, final = 10.321 0.00161337 Force max component initial, final = 6.2939 0.00122101 Final line search alpha, max atom move = 1 0.00122101 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70644 | 0.70644 | 0.70644 | 0.0 | 63.88 Neigh | 0.26653 | 0.26653 | 0.26653 | 0.0 | 24.10 Comm | 0.045411 | 0.045411 | 0.045411 | 0.0 | 4.11 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.06 Other | | 0.08664 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48616 ave 48616 max 48616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48616 Ave neighs/atom = 419.103 Neighbor list builds = 230 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044512 -2233.7061 -2233.7061 -37.886684 1904.9052 -1916.9246 -101.64065 -2233.7061 0 1044600 -2233.7079 -2233.7079 -8.7603874 -28.744139 4.4056953 -1.9427181 -2233.7079 0 1044700 -2233.7079 -2233.7079 0.46202242 -0.33520031 -0.83236221 2.5536298 -2233.7079 0 1044800 -2233.7079 -2233.7079 -0.036414184 -0.10977082 -0.25337012 0.25389839 -2233.7079 0 1044900 -2233.7079 -2233.7079 -0.08937509 -0.15569345 -0.055622434 -0.056809381 -2233.7079 0 1045000 -2233.7079 -2233.7079 -0.014452243 -0.008237084 -0.02068598 -0.014433664 -2233.7079 0 1045100 -2233.7079 -2233.7079 -0.0041105571 -0.0074801145 -0.0036130928 -0.001238464 -2233.7079 0 1045101 -2233.7079 -2233.7079 0.00093151397 -0.00052717465 0.0014784605 0.0018432561 -2233.7079 0 Loop time of 1.37998 on 1 procs for 589 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 = -2233.70610923 -2233.70787469 -2233.70787469 Force two-norm initial, final = 8.90513 1.01827e-05 Force max component initial, final = 6.31198 6.06942e-06 Final line search alpha, max atom move = 1 6.06942e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0236 | 1.0236 | 1.0236 | 0.0 | 74.17 Neigh | 0.15704 | 0.15704 | 0.15704 | 0.0 | 11.38 Comm | 0.058925 | 0.058925 | 0.058925 | 0.0 | 4.27 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.05 Other | | 0.1395 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045101 -2233.1238 -2233.1238 865.10051 2017.9185 -1750.0003 2327.3834 -2233.1238 0 1045200 -2233.1452 -2233.1452 11.486653 199.7689 -200.15385 34.844913 -2233.1452 0 1045300 -2233.1456 -2233.1456 -2.7566771 -9.0781771 5.1688567 -4.3607111 -2233.1456 0 1045400 -2233.1456 -2233.1456 -2.5372827 -1.718434 -1.5520482 -4.341366 -2233.1456 0 1045500 -2233.1456 -2233.1456 -0.3208551 -1.1447563 0.58931432 -0.40712336 -2233.1456 0 1045579 -2233.1456 -2233.1456 0.14336184 0.16973187 0.13112807 0.12922558 -2233.1456 0 Loop time of 1.29099 on 1 procs for 478 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 = -2233.12376098 -2233.14561373 -2233.14561373 Force two-norm initial, final = 11.7821 0.000907288 Force max component initial, final = 7.66347 0.000558849 Final line search alpha, max atom move = 1 0.000558849 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75783 | 0.75783 | 0.75783 | 0.0 | 58.70 Neigh | 0.37255 | 0.37255 | 0.37255 | 0.0 | 28.86 Comm | 0.058998 | 0.058998 | 0.058998 | 0.0 | 4.57 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.05 Other | | 0.1009 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48598 ave 48598 max 48598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48598 Ave neighs/atom = 418.948 Neighbor list builds = 327 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045579 -2231.8909 -2231.8909 1868.0346 1950.1419 -1421.0047 5074.9666 -2231.8909 0 1045600 -2231.9698 -2231.9698 -116.48475 -126.92983 -127.69499 -94.829426 -2231.9698 0 1045700 -2231.9823 -2231.9823 22.248898 -5.8225376 35.028425 37.540807 -2231.9823 0 1045800 -2231.9828 -2231.9828 -3.3664953 -4.2759819 -1.0985721 -4.7249318 -2231.9828 0 1045900 -2231.9828 -2231.9828 -0.74877397 1.5528391 -2.9546553 -0.84450571 -2231.9828 0 1046000 -2231.9828 -2231.9828 1.7370495 1.561578 1.5400285 2.1095419 -2231.9828 0 1046100 -2231.9828 -2231.9828 -0.15482293 -0.22596061 -0.24746544 0.0089572582 -2231.9828 0 1046129 -2231.9828 -2231.9828 0.08262866 0.17325622 0.09547235 -0.020842589 -2231.9828 0 Loop time of 1.41131 on 1 procs for 550 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 = -2231.89091705 -2231.98284687 -2231.98284687 Force two-norm initial, final = 18.8506 0.000692732 Force max component initial, final = 16.7131 0.000570703 Final line search alpha, max atom move = 1 0.000570703 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78339 | 0.78339 | 0.78339 | 0.0 | 55.51 Neigh | 0.4739 | 0.4739 | 0.4739 | 0.0 | 33.58 Comm | 0.068576 | 0.068576 | 0.068576 | 0.0 | 4.86 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.05 Other | | 0.08454 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 370 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046129 -2230.1767 -2230.1767 2682.7566 1620.3415 -1045.8888 7473.8169 -2230.1767 0 1046200 -2230.355 -2230.355 27.467751 146.80595 -286.01281 221.61012 -2230.355 0 1046300 -2230.3629 -2230.3629 -7.3813951 -1.5234221 -10.908247 -9.7125161 -2230.3629 0 1046400 -2230.363 -2230.363 -2.1460795 -3.8833707 2.5119543 -5.0668221 -2230.363 0 1046500 -2230.363 -2230.363 -13.685505 2.8150057 4.3775425 -48.249063 -2230.363 0 1046600 -2230.363 -2230.363 -0.44056281 -0.68615461 -2.5290608 1.893527 -2230.363 0 1046700 -2230.363 -2230.363 -10.796959 -4.0795381 -26.933479 -1.3778605 -2230.363 0 1046800 -2230.363 -2230.363 -1.7418742 0.35375584 -2.7084862 -2.8708921 -2230.363 0 1046900 -2230.363 -2230.363 0.10606994 -0.037411071 0.15537183 0.20024907 -2230.363 0 1047000 -2230.363 -2230.363 0.052251717 -0.037336195 0.078583285 0.11550806 -2230.363 0 1047100 -2230.363 -2230.363 0.11123322 0.030275371 0.22223605 0.081188222 -2230.363 0 1047200 -2230.363 -2230.363 0.1708835 0.077494677 0.22234319 0.21281263 -2230.363 0 1047300 -2230.363 -2230.363 -0.020018999 -0.043704698 0.017510217 -0.033862515 -2230.363 0 1047400 -2230.363 -2230.363 -0.020304532 0.023290253 -0.051766899 -0.03243695 -2230.363 0 1047500 -2230.363 -2230.363 -0.014121549 -0.03114383 0.0012949832 -0.012515799 -2230.363 0 1047600 -2230.363 -2230.363 -0.0005759915 -0.0014709404 0.0019816891 -0.0022387232 -2230.363 0 1047700 -2230.363 -2230.363 -3.7130051e-06 -5.3877307e-06 -5.2719539e-06 -4.7933078e-07 -2230.363 0 1047800 -2230.363 -2230.363 -6.1686785e-07 -2.8695137e-07 -9.1432838e-07 -6.4932379e-07 -2230.363 0 1047828 -2230.363 -2230.363 1.1686497e-08 -1.3475925e-07 -6.9438884e-08 2.3925763e-07 -2230.363 0 Loop time of 3.0246 on 1 procs for 1699 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 = -2230.17668177 -2230.36303585 -2230.36303585 Force two-norm initial, final = 25.9594 9.63062e-10 Force max component initial, final = 24.6211 7.88089e-10 Final line search alpha, max atom move = 1 7.88089e-10 Iterations, force evaluations = 1699 3398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2002 | 2.2002 | 2.2002 | 0.0 | 72.74 Neigh | 0.44952 | 0.44952 | 0.44952 | 0.0 | 14.86 Comm | 0.12196 | 0.12196 | 0.12196 | 0.0 | 4.03 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.01 Modify | 0.0031059 | 0.0031059 | 0.0031059 | 0.0 | 0.10 Other | | 0.2494 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 450 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047828 -2228.246 -2228.246 3168.9869 1174.7401 -691.38223 9023.6027 -2228.246 0 1047900 -2228.4956 -2228.4956 79.821135 152.06026 6.707997 80.695145 -2228.4956 0 1048000 -2228.5018 -2228.5018 -0.16191923 5.3691589 3.2134652 -9.0683818 -2228.5018 0 1048100 -2228.5019 -2228.5019 3.9850051 5.0497065 1.4403424 5.4649663 -2228.5019 0 1048200 -2228.502 -2228.502 -0.40410032 0.21830493 -0.75175546 -0.67885045 -2228.502 0 1048300 -2228.502 -2228.502 -0.53913381 -0.74910858 -0.20100791 -0.66728493 -2228.502 0 1048400 -2228.502 -2228.502 0.99665813 2.1810295 2.3746582 -1.5657133 -2228.502 0 1048500 -2228.502 -2228.502 0.27962655 -0.18568152 -0.2691358 1.293697 -2228.502 0 1048600 -2228.502 -2228.502 -0.11810632 0.15233071 -0.075988213 -0.43066145 -2228.502 0 1048617 -2228.502 -2228.502 -0.031755491 -0.0031588171 0.046601661 -0.13870932 -2228.502 0 Loop time of 1.39684 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.24597551 -2228.50197131 -2228.50197131 Force two-norm initial, final = 30.7145 0.000603196 Force max component initial, final = 29.741 0.000457119 Final line search alpha, max atom move = 1 0.000457119 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83936 | 0.83936 | 0.83936 | 0.0 | 60.09 Neigh | 0.39342 | 0.39342 | 0.39342 | 0.0 | 28.17 Comm | 0.060569 | 0.060569 | 0.060569 | 0.0 | 4.34 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.06 Other | | 0.1024 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 444 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048617 -2226.3126 -2226.3126 3344.6742 758.47305 -412.82012 9688.3696 -2226.3126 0 1048700 -2226.5917 -2226.5917 6.5809205 51.353062 70.258684 -101.86898 -2226.5917 0 1048800 -2226.5954 -2226.5954 -12.874957 1.5902189 -34.482563 -5.7325268 -2226.5954 0 1048900 -2226.5955 -2226.5955 -13.363704 8.150615 -35.667434 -12.574292 -2226.5955 0 1049000 -2226.5955 -2226.5955 2.1893409 1.005649 -0.79849284 6.3608664 -2226.5955 0 1049100 -2226.5955 -2226.5955 -0.067410227 -0.58910863 0.52075588 -0.13387793 -2226.5955 0 1049161 -2226.5955 -2226.5955 -0.12809766 -0.084667974 -0.13216439 -0.16746061 -2226.5955 0 Loop time of 1.13936 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 = -2226.31264472 -2226.59548683 -2226.59548683 Force two-norm initial, final = 32.7363 0.000871013 Force max component initial, final = 31.9506 0.000552207 Final line search alpha, max atom move = 1 0.000552207 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61633 | 0.61633 | 0.61633 | 0.0 | 54.09 Neigh | 0.39073 | 0.39073 | 0.39073 | 0.0 | 34.29 Comm | 0.05206 | 0.05206 | 0.05206 | 0.0 | 4.57 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.06 Other | | 0.07944 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 416 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049161 -2224.5086 -2224.5086 3170.5988 266.35732 -236.04274 9481.4819 -2224.5086 0 1049200 -2224.7588 -2224.7588 -5.8060421 -531.19423 347.19513 166.58097 -2224.7588 0 1049300 -2224.7751 -2224.7751 10.73098 -9.508998 2.7798302 38.922108 -2224.7751 0 1049400 -2224.7754 -2224.7754 -1.7522214 -2.4699451 -1.6620871 -1.124632 -2224.7754 0 1049500 -2224.7754 -2224.7754 -119.43745 -65.205622 -212.84796 -80.258763 -2224.7754 0 1049600 -2224.7754 -2224.7754 -0.18974322 -0.20071568 -0.15708663 -0.21142735 -2224.7754 0 1049700 -2224.7754 -2224.7754 -0.025897046 0.14949617 -0.10702444 -0.12016287 -2224.7754 0 1049800 -2224.7754 -2224.7754 0.043102451 -0.0017409017 0.097148734 0.033899521 -2224.7754 0 1049845 -2224.7754 -2224.7754 -0.10191857 -0.10494222 -0.13038403 -0.070429466 -2224.7754 0 Loop time of 1.25632 on 1 procs for 684 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 = -2224.50856196 -2224.77544804 -2224.77544804 Force two-norm initial, final = 31.9433 0.000649735 Force max component initial, final = 31.2883 0.000430509 Final line search alpha, max atom move = 1 0.000430509 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76555 | 0.76555 | 0.76555 | 0.0 | 60.94 Neigh | 0.33642 | 0.33642 | 0.33642 | 0.0 | 26.78 Comm | 0.055682 | 0.055682 | 0.055682 | 0.0 | 4.43 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0014122 | 0.0014122 | 0.0014122 | 0.0 | 0.11 Other | | 0.09707 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 374 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049845 -2222.8839 -2222.8839 2921.898 -0.00075771922 -120.12467 8885.8194 -2222.8839 0 1049900 -2223.1037 -2223.1037 -187.77088 -407.55337 -286.67023 130.91097 -2223.1037 0 1050000 -2223.1146 -2223.1146 -214.4418 -339.71551 -300.84439 -2.7655053 -2223.1146 0 1050100 -2223.1154 -2223.1154 -1.5325313 1.6893352 -3.6220585 -2.6648707 -2223.1154 0 1050200 -2223.1154 -2223.1154 5.1710395 33.611552 -1.2040768 -16.894357 -2223.1154 0 1050300 -2223.1154 -2223.1154 0.49915666 0.55401585 -0.43744883 1.380903 -2223.1154 0 1050400 -2223.1154 -2223.1154 -1.5425244 -4.6443463 -0.11529451 0.13206755 -2223.1154 0 1050500 -2223.1154 -2223.1154 -0.066372699 -0.036255319 -0.056592806 -0.10626997 -2223.1154 0 1050600 -2223.1154 -2223.1154 -0.080528429 -0.075788128 -0.057324535 -0.10847262 -2223.1154 0 1050700 -2223.1154 -2223.1154 -0.026864787 -0.030446876 -0.027303212 -0.022844273 -2223.1154 0 1050800 -2223.1154 -2223.1154 0.00074476275 0.0028421565 -0.00055244765 -5.5420643e-05 -2223.1154 0 1050809 -2223.1154 -2223.1154 0.00029425938 0.00043568444 0.0002894929 0.00015760081 -2223.1154 0 Loop time of 1.69285 on 1 procs for 964 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.8839354 -2223.11544966 -2223.11544966 Force two-norm initial, final = 29.917 3.91638e-06 Force max component initial, final = 29.3413 1.43968e-06 Final line search alpha, max atom move = 1 1.43968e-06 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0703 | 1.0703 | 1.0703 | 0.0 | 63.22 Neigh | 0.41167 | 0.41167 | 0.41167 | 0.0 | 24.32 Comm | 0.073781 | 0.073781 | 0.073781 | 0.0 | 4.36 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.02 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.07 Other | | 0.1357 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 440 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050809 -2221.4614 -2221.4614 2617.0737 -147.40239 -46.370665 8044.9942 -2221.4614 0 1050900 -2221.6475 -2221.6475 125.46451 368.52655 -106.18133 114.0483 -2221.6475 0 1051000 -2221.6502 -2221.6502 6.2186772 -9.4790236 11.390959 16.744097 -2221.6502 0 1051100 -2221.6502 -2221.6502 -11.384877 -5.728414 -11.028803 -17.397415 -2221.6502 0 1051200 -2221.6502 -2221.6502 2.8038613 0.12362658 7.5532609 0.73469643 -2221.6502 0 1051300 -2221.6502 -2221.6502 -0.29117078 -0.75420305 0.041448501 -0.16075778 -2221.6502 0 1051400 -2221.6502 -2221.6502 0.054767814 0.0336663 0.0031655977 0.12747154 -2221.6502 0 1051500 -2221.6502 -2221.6502 0.0010686147 -0.00083470284 -0.036217262 0.040257809 -2221.6502 0 1051600 -2221.6502 -2221.6502 -0.00057710364 0.0026118438 -0.0087554072 0.0044122525 -2221.6502 0 1051620 -2221.6502 -2221.6502 0.0024241119 0.0063866432 -0.0025946623 0.0034803548 -2221.6502 0 Loop time of 1.65399 on 1 procs for 811 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 = -2221.46137826 -2221.65024081 -2221.65024081 Force two-norm initial, final = 27.0856 2.55623e-05 Force max component initial, final = 26.5811 2.11157e-05 Final line search alpha, max atom move = 1 2.11157e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0137 | 1.0137 | 1.0137 | 0.0 | 61.29 Neigh | 0.42391 | 0.42391 | 0.42391 | 0.0 | 25.63 Comm | 0.088212 | 0.088212 | 0.088212 | 0.0 | 5.33 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.06 Other | | 0.1269 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 399 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051620 -2221.7061 -2221.7061 -89.149957 -21.0588 32.820465 -279.21154 -2221.7061 0 1051700 -2221.7064 -2221.7064 0.59713293 -0.012494303 -0.8111458 2.6150389 -2221.7064 0 1051800 -2221.7064 -2221.7064 0.094610594 -0.76758775 0.28624682 0.76517272 -2221.7064 0 1051900 -2221.7064 -2221.7064 0.17373192 -0.008325741 0.067362782 0.46215871 -2221.7064 0 1052000 -2221.7064 -2221.7064 -2.7548124e-05 0.014889056 -0.032088347 0.017116647 -2221.7064 0 1052100 -2221.7064 -2221.7064 -0.028891498 0.0011250131 -0.051818444 -0.035981062 -2221.7064 0 1052131 -2221.7064 -2221.7064 -0.028151797 -0.027301532 -0.043439564 -0.013714297 -2221.7064 0 Loop time of 0.787426 on 1 procs for 511 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.70610235 -2221.70636555 -2221.70636555 Force two-norm initial, final = 0.948785 0.00017715 Force max component initial, final = 0.923061 0.000143606 Final line search alpha, max atom move = 1 0.000143606 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57122 | 0.57122 | 0.57122 | 0.0 | 72.54 Neigh | 0.11145 | 0.11145 | 0.11145 | 0.0 | 14.15 Comm | 0.03213 | 0.03213 | 0.03213 | 0.0 | 4.08 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.07 Other | | 0.07195 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 122 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 : 1052131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052131 -2220.2992 -2220.2992 2263.3509 -254.73509 -6.8282806 7051.616 -2220.2992 0 1052200 -2220.4389 -2220.4389 263.73881 301.88629 22.913513 466.41662 -2220.4389 0 1052300 -2220.4441 -2220.4441 -52.779828 -81.434069 -87.932355 11.02694 -2220.4441 0 1052400 -2220.4442 -2220.4442 -4.2376629 -5.5279094 -0.42167295 -6.7634063 -2220.4442 0 1052500 -2220.4442 -2220.4442 -0.069763072 0.50349396 0.091420884 -0.80420406 -2220.4442 0 1052600 -2220.4442 -2220.4442 1.5362186 1.2848645 2.6919348 0.63185643 -2220.4442 0 1052700 -2220.4442 -2220.4442 0.73496562 0.75049083 0.73240807 0.72199798 -2220.4442 0 1052800 -2220.4442 -2220.4442 -0.010745549 0.046105813 -0.0091937412 -0.06914872 -2220.4442 0 1052900 -2220.4442 -2220.4442 -0.025116 -0.015576933 -0.094888059 0.035116992 -2220.4442 0 1052966 -2220.4442 -2220.4442 -0.0090046037 -0.0047110407 -0.0090101327 -0.013292638 -2220.4442 0 Loop time of 1.41237 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.29915062 -2220.4441735 -2220.4441735 Force two-norm initial, final = 23.7511 5.54041e-05 Force max component initial, final = 23.3118 4.39436e-05 Final line search alpha, max atom move = 1 4.39436e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90149 | 0.90149 | 0.90149 | 0.0 | 63.83 Neigh | 0.33471 | 0.33471 | 0.33471 | 0.0 | 23.70 Comm | 0.063215 | 0.063215 | 0.063215 | 0.0 | 4.48 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.07 Other | | 0.1118 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 366 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052966 -2219.2736 -2219.2736 1893.3385 -326.16065 12.553978 5993.6222 -2219.2736 0 1053000 -2219.373 -2219.373 175.62778 759.14531 -257.29268 25.030715 -2219.373 0 1053100 -2219.3794 -2219.3794 -2.5428761 -8.301857 4.3317921 -3.6585634 -2219.3794 0 1053200 -2219.3796 -2219.3796 -27.061956 -22.405926 -29.07278 -29.707163 -2219.3796 0 1053300 -2219.3796 -2219.3796 -0.10466445 -0.73052999 -1.0794497 1.4959864 -2219.3796 0 1053400 -2219.3796 -2219.3796 1.4482288 2.5615976 2.2111251 -0.42803629 -2219.3796 0 1053500 -2219.3796 -2219.3796 1.3206542 1.1853348 0.82001785 1.9566099 -2219.3796 0 1053600 -2219.3796 -2219.3796 -0.11731403 -0.17701882 -0.1168455 -0.058077776 -2219.3796 0 1053700 -2219.3796 -2219.3796 -0.69891603 -0.94486332 -0.71518719 -0.43669759 -2219.3796 0 1053800 -2219.3796 -2219.3796 3.8681903e-05 -0.00058839652 0.00021261637 0.00049182587 -2219.3796 0 1053900 -2219.3796 -2219.3796 8.356585e-06 1.2057488e-05 4.6005265e-06 8.4117402e-06 -2219.3796 0 1054000 -2219.3796 -2219.3796 -4.9660713e-08 -1.1493723e-08 -6.5895444e-08 -7.1592973e-08 -2219.3796 0 1054100 -2219.3796 -2219.3796 -3.8484356e-08 -1.5154603e-07 4.5733271e-08 -9.6403053e-09 -2219.3796 0 1054107 -2219.3796 -2219.3796 1.0893432e-08 2.023373e-08 3.531697e-09 8.9148686e-09 -2219.3796 0 Loop time of 1.94151 on 1 procs for 1141 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 = -2219.27355706 -2219.37962689 -2219.37962689 Force two-norm initial, final = 20.2071 7.96475e-11 Force max component initial, final = 19.8244 6.6958e-11 Final line search alpha, max atom move = 1 6.6958e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3062 | 1.3062 | 1.3062 | 0.0 | 67.28 Neigh | 0.38614 | 0.38614 | 0.38614 | 0.0 | 19.89 Comm | 0.082763 | 0.082763 | 0.082763 | 0.0 | 4.26 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.02 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.07 Other | | 0.1647 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 416 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054107 -2218.4302 -2218.4302 1536.929 -353.93805 7.4488985 4957.2761 -2218.4302 0 1054200 -2218.5019 -2218.5019 -48.986182 -269.45607 -80.976371 203.4739 -2218.5019 0 1054300 -2218.5036 -2218.5036 -16.327259 2.5440777 13.895725 -65.42158 -2218.5036 0 1054400 -2218.5037 -2218.5037 1.2005214 0.93019938 1.1100707 1.5612939 -2218.5037 0 1054500 -2218.5037 -2218.5037 -3.9970473 -3.5761224 -8.2629404 -0.15207913 -2218.5037 0 1054600 -2218.5037 -2218.5037 0.22006178 0.2494473 0.21566759 0.19507045 -2218.5037 0 1054700 -2218.5037 -2218.5037 -0.089366531 -0.065905836 -0.0023255832 -0.19986817 -2218.5037 0 1054800 -2218.5037 -2218.5037 -0.046258426 -0.060951059 -0.099748765 0.021924546 -2218.5037 0 1054900 -2218.5037 -2218.5037 -0.0056206041 -0.031668466 -0.0049170513 0.019723705 -2218.5037 0 1054999 -2218.5037 -2218.5037 8.7713044e-06 7.1178977e-06 1.4739233e-05 4.456783e-06 -2218.5037 0 Loop time of 1.77878 on 1 procs for 892 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.43022997 -2218.5036715 -2218.5036715 Force two-norm initial, final = 16.7321 9.27805e-08 Force max component initial, final = 16.4039 4.87894e-08 Final line search alpha, max atom move = 1 4.87894e-08 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1329 | 1.1329 | 1.1329 | 0.0 | 63.69 Neigh | 0.40955 | 0.40955 | 0.40955 | 0.0 | 23.02 Comm | 0.080117 | 0.080117 | 0.080117 | 0.0 | 4.50 Output | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.03 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.07 Other | | 0.1544 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 394 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054999 -2217.7595 -2217.7595 1225.114 -317.81438 33.985081 3959.1714 -2217.7595 0 1055000 -2217.762 -2217.762 -750.54371 -953.76662 -838.73041 -459.13411 -2217.762 0 1055100 -2217.8064 -2217.8064 -7.1229585 147.69731 -209.52703 40.460842 -2217.8064 0 1055200 -2217.8069 -2217.8069 12.667547 39.390718 -15.8278 14.439723 -2217.8069 0 1055300 -2217.8069 -2217.8069 2.4519626 2.1712519 0.38451029 4.8001256 -2217.8069 0 1055400 -2217.8069 -2217.8069 -1.4021923 -2.0215092 -1.8588582 -0.32620965 -2217.8069 0 1055500 -2217.8069 -2217.8069 2.9366354 2.6032182 4.8179404 1.3887476 -2217.8069 0 1055600 -2217.8069 -2217.8069 0.070682761 1.0732579 0.051803872 -0.91301348 -2217.8069 0 1055700 -2217.8069 -2217.8069 -0.13073151 0.096724323 -0.14851665 -0.34040219 -2217.8069 0 1055800 -2217.8069 -2217.8069 -0.00052153331 -0.00011822005 -0.0018372898 0.00039090994 -2217.8069 0 1055900 -2217.8069 -2217.8069 -3.2672305e-06 5.1168276e-06 -8.6364122e-05 7.1445603e-05 -2217.8069 0 1055984 -2217.8069 -2217.8069 1.0475784e-07 1.7975336e-07 -3.301886e-07 4.6470876e-07 -2217.8069 0 Loop time of 1.94486 on 1 procs for 985 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 = -2217.75945468 -2217.80692127 -2217.80692127 Force two-norm initial, final = 13.3733 2.76354e-09 Force max component initial, final = 13.1061 1.53834e-09 Final line search alpha, max atom move = 1 1.53834e-09 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2036 | 1.2036 | 1.2036 | 0.0 | 61.89 Neigh | 0.47837 | 0.47837 | 0.47837 | 0.0 | 24.60 Comm | 0.086623 | 0.086623 | 0.086623 | 0.0 | 4.45 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.07 Other | | 0.1747 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 447 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055984 -2217.2515 -2217.2515 931.59521 -235.84344 27.443459 3003.1856 -2217.2515 0 1056000 -2217.2754 -2217.2754 149.288 327.1946 263.33007 -142.66068 -2217.2754 0 1056100 -2217.2789 -2217.2789 21.261789 154.22651 -84.546128 -5.8950182 -2217.2789 0 1056200 -2217.2791 -2217.2791 8.2291825 -3.8686065 13.881196 14.674958 -2217.2791 0 1056300 -2217.2791 -2217.2791 -9.8348703 -23.751835 -4.4176387 -1.3351377 -2217.2791 0 1056400 -2217.2791 -2217.2791 0.15213044 0.14295338 0.18315757 0.13028036 -2217.2791 0 1056500 -2217.2791 -2217.2791 0.009690892 -0.093301841 0.089551874 0.032822643 -2217.2791 0 1056600 -2217.2791 -2217.2791 -0.081697314 -0.054146286 -0.12265163 -0.068294026 -2217.2791 0 1056700 -2217.2791 -2217.2791 0.05077656 0.12329581 0.0050922416 0.023941632 -2217.2791 0 1056800 -2217.2791 -2217.2791 0.0028449983 -0.00070890233 0.00074216963 0.0085017276 -2217.2791 0 1056900 -2217.2791 -2217.2791 -0.00033864299 -0.00076134904 -0.0013259843 0.0010714043 -2217.2791 0 1057000 -2217.2791 -2217.2791 -1.8122957e-05 -5.5352791e-05 2.5140527e-05 -2.4156607e-05 -2217.2791 0 1057066 -2217.2791 -2217.2791 -3.194557e-08 -5.0727647e-09 6.8778515e-07 -7.7854909e-07 -2217.2791 0 Loop time of 1.66267 on 1 procs for 1082 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 = -2217.25149162 -2217.27914489 -2217.27914489 Force two-norm initial, final = 10.143 4.10347e-09 Force max component initial, final = 9.94454 2.57805e-09 Final line search alpha, max atom move = 1 2.57805e-09 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1756 | 1.1756 | 1.1756 | 0.0 | 70.70 Neigh | 0.26747 | 0.26747 | 0.26747 | 0.0 | 16.09 Comm | 0.072087 | 0.072087 | 0.072087 | 0.0 | 4.34 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.07 Other | | 0.146 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 300 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057066 -2216.8991 -2216.8991 616.0638 -203.65174 1.9113503 2049.9318 -2216.8991 0 1057100 -2216.9111 -2216.9111 66.618364 9.0031925 145.26412 45.587778 -2216.9111 0 1057200 -2216.9123 -2216.9123 -34.801715 34.650038 -46.692628 -92.362555 -2216.9123 0 1057300 -2216.9124 -2216.9124 -0.27666616 -0.15794318 -0.11547128 -0.55658403 -2216.9124 0 1057400 -2216.9124 -2216.9124 4.0972681 2.8807612 7.306588 2.1044552 -2216.9124 0 1057500 -2216.9124 -2216.9124 0.72149025 1.098398 0.18123114 0.88484164 -2216.9124 0 1057536 -2216.9124 -2216.9124 0.035865948 0.088590805 -0.026225744 0.045232781 -2216.9124 0 Loop time of 0.887273 on 1 procs for 470 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.89909217 -2216.91237609 -2216.91237609 Force two-norm initial, final = 6.93826 0.000374088 Force max component initial, final = 6.78963 0.000293477 Final line search alpha, max atom move = 1 0.000293477 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48963 | 0.48963 | 0.48963 | 0.0 | 55.18 Neigh | 0.29408 | 0.29408 | 0.29408 | 0.0 | 33.14 Comm | 0.042741 | 0.042741 | 0.042741 | 0.0 | 4.82 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.07 Other | | 0.06011 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 336 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057536 -2216.698 -2216.698 340.90361 -115.47479 -14.88815 1153.0738 -2216.698 0 1057600 -2216.7022 -2216.7022 -2.5118417 -59.844303 58.173547 -5.8647698 -2216.7022 0 1057700 -2216.7024 -2216.7024 -1.2867557 -0.90702215 -1.5749791 -1.378266 -2216.7024 0 1057800 -2216.7024 -2216.7024 -0.76864973 2.3303012 -1.9911595 -2.6450909 -2216.7024 0 1057900 -2216.7024 -2216.7024 1.4660012 0.6979546 -1.4877492 5.1877983 -2216.7024 0 1058000 -2216.7024 -2216.7024 0.05115706 -0.2776301 0.01267835 0.41842293 -2216.7024 0 1058100 -2216.7024 -2216.7024 0.52413655 1.0147892 0.45966486 0.097955636 -2216.7024 0 1058184 -2216.7024 -2216.7024 0.0099848827 -0.093559812 -0.030923085 0.15443755 -2216.7024 0 Loop time of 1.07388 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.69804198 -2216.70238977 -2216.70238977 Force two-norm initial, final = 3.90518 0.000613874 Force max component initial, final = 3.81976 0.000511602 Final line search alpha, max atom move = 1 0.000511602 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67271 | 0.67271 | 0.67271 | 0.0 | 62.64 Neigh | 0.27436 | 0.27436 | 0.27436 | 0.0 | 25.55 Comm | 0.046047 | 0.046047 | 0.046047 | 0.0 | 4.29 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.06 Other | | 0.07999 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 292 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058184 -2216.6444 -2216.6444 109.84305 8.1933747 -10.440866 331.77664 -2216.6444 0 1058200 -2216.6447 -2216.6447 -19.759199 -27.442457 -63.252615 31.417475 -2216.6447 0 1058300 -2216.6447 -2216.6447 -0.83340871 0.63824086 0.66097399 -3.799441 -2216.6447 0 1058400 -2216.6447 -2216.6447 -0.30686056 -0.040796701 -0.87870884 -0.0010761451 -2216.6447 0 1058500 -2216.6447 -2216.6447 -0.19512445 -0.33573975 -0.23405586 -0.015577733 -2216.6447 0 1058600 -2216.6447 -2216.6447 0.0081510945 -0.056681443 0.11546135 -0.034326622 -2216.6447 0 1058700 -2216.6447 -2216.6447 0.013665002 0.017826477 0.0087439939 0.014424535 -2216.6447 0 1058800 -2216.6447 -2216.6447 2.2657942e-05 0.00013601496 3.7977672e-05 -0.00010601881 -2216.6447 0 1058828 -2216.6447 -2216.6447 0.0017238001 0.0028278693 -0.00087610285 0.0032196339 -2216.6447 0 Loop time of 1.01484 on 1 procs for 644 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 = -2216.64439045 -2216.64473732 -2216.64473732 Force two-norm initial, final = 1.11758 1.45603e-05 Force max component initial, final = 1.09917 1.06666e-05 Final line search alpha, max atom move = 1 1.06666e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73654 | 0.73654 | 0.73654 | 0.0 | 72.58 Neigh | 0.14243 | 0.14243 | 0.14243 | 0.0 | 14.03 Comm | 0.042558 | 0.042558 | 0.042558 | 0.0 | 4.19 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.08 Other | | 0.09236 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 162 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058828 -2216.7368 -2216.7368 -156.56499 44.168136 -2.5183332 -511.34478 -2216.7368 0 1058900 -2216.7376 -2216.7376 -1.7343168 -3.339939 -0.79338127 -1.06963 -2216.7376 0 1059000 -2216.7376 -2216.7376 -1.122609 -0.54476988 -2.6017648 -0.22129226 -2216.7376 0 1059100 -2216.7376 -2216.7376 0.080120818 -0.027379863 0.43244466 -0.16470234 -2216.7376 0 1059200 -2216.7376 -2216.7376 0.10769907 0.099910921 0.26240528 -0.039218992 -2216.7376 0 1059300 -2216.7376 -2216.7376 0.0023180284 0.002045258 0.00332367 0.0015851572 -2216.7376 0 1059400 -2216.7376 -2216.7376 8.8669919e-05 -3.8961283e-05 0.00013681755 0.00016815349 -2216.7376 0 1059419 -2216.7376 -2216.7376 -1.480385e-07 -4.2816688e-06 -2.8909808e-06 6.7285341e-06 -2216.7376 0 Loop time of 0.987002 on 1 procs for 591 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 = -2216.73675286 -2216.73761097 -2216.73761097 Force two-norm initial, final = 1.72828 5.79768e-08 Force max component initial, final = 1.69413 2.22921e-08 Final line search alpha, max atom move = 1 2.22921e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69255 | 0.69255 | 0.69255 | 0.0 | 70.17 Neigh | 0.15341 | 0.15341 | 0.15341 | 0.0 | 15.54 Comm | 0.048911 | 0.048911 | 0.048911 | 0.0 | 4.96 Output | 0.0042646 | 0.0042646 | 0.0042646 | 0.0 | 0.43 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.08 Other | | 0.08708 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 146 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059419 -2216.9766 -2216.9766 -407.00482 114.04739 -23.856551 -1311.2053 -2216.9766 0 1059500 -2216.9824 -2216.9824 -65.91437 -91.430951 -72.013944 -34.298215 -2216.9824 0 1059600 -2216.9824 -2216.9824 -1.8506959 -0.93097937 -1.4366064 -3.1845018 -2216.9824 0 1059700 -2216.9824 -2216.9824 -1.1402049 -6.1100604 3.1942917 -0.50484598 -2216.9824 0 1059800 -2216.9824 -2216.9824 -0.017400536 0.40597555 0.29223782 -0.75041497 -2216.9824 0 1059900 -2216.9824 -2216.9824 0.18856643 0.27837309 0.12152585 0.16580035 -2216.9824 0 1060000 -2216.9824 -2216.9824 -0.060038728 -0.19971098 0.1666822 -0.1470874 -2216.9824 0 1060100 -2216.9824 -2216.9824 -0.51779203 -0.44235724 -0.82813252 -0.28288631 -2216.9824 0 1060200 -2216.9824 -2216.9824 -0.017754592 0.0021731886 -0.031717289 -0.023719676 -2216.9824 0 1060300 -2216.9824 -2216.9824 -0.0054771942 -0.011926734 0.0018119155 -0.0063167646 -2216.9824 0 1060400 -2216.9824 -2216.9824 -0.0097561534 0.0053473417 -0.021505211 -0.01311059 -2216.9824 0 1060500 -2216.9824 -2216.9824 0.00025105096 -0.00016056853 0.0008869869 2.6734512e-05 -2216.9824 0 1060600 -2216.9824 -2216.9824 6.1708376e-07 -4.0527393e-05 4.4769848e-05 -2.3912039e-06 -2216.9824 0 1060697 -2216.9824 -2216.9824 -2.9502892e-08 -7.0253666e-08 -6.3251657e-08 4.4996647e-08 -2216.9824 0 Loop time of 1.84778 on 1 procs for 1278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.97656887 -2216.98242429 -2216.98242429 Force two-norm initial, final = 4.4343 3.5625e-10 Force max component initial, final = 4.34394 2.32718e-10 Final line search alpha, max atom move = 1 2.32718e-10 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3729 | 1.3729 | 1.3729 | 0.0 | 74.30 Neigh | 0.2269 | 0.2269 | 0.2269 | 0.0 | 12.28 Comm | 0.075494 | 0.075494 | 0.075494 | 0.0 | 4.09 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.02 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.08 Other | | 0.1708 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 254 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060697 -2217.3695 -2217.3695 -639.71172 180.9633 3.5656741 -2103.6641 -2217.3695 0 1060700 -2217.3706 -2217.3706 145.74319 -460.05664 -208.93713 1106.2233 -2217.3706 0 1060800 -2217.3845 -2217.3845 -8.8572042 -11.223226 -11.743809 -3.6045778 -2217.3845 0 1060900 -2217.3848 -2217.3848 0.33779801 5.7061839 -5.1692717 0.47648178 -2217.3848 0 1061000 -2217.3848 -2217.3848 6.6856895 9.5783346 -2.4222006 12.900935 -2217.3848 0 1061100 -2217.3848 -2217.3848 0.9683915 -0.65803154 0.66227302 2.900933 -2217.3848 0 1061200 -2217.3848 -2217.3848 0.040012229 -0.020688506 -0.33682912 0.47755432 -2217.3848 0 1061300 -2217.3848 -2217.3848 0.40174228 0.432026 0.1709522 0.60224866 -2217.3848 0 1061400 -2217.3848 -2217.3848 -0.0018488673 -0.013721082 0.0059869844 0.0021874959 -2217.3848 0 1061500 -2217.3848 -2217.3848 -1.0649482e-05 7.9751486e-05 0.00043288795 -0.00054458789 -2217.3848 0 1061600 -2217.3848 -2217.3848 -2.722901e-06 -2.4448667e-06 -3.2414362e-06 -2.4824e-06 -2217.3848 0 1061677 -2217.3848 -2217.3848 3.0517689e-09 2.0099815e-08 1.1157944e-08 -2.2102453e-08 -2217.3848 0 Loop time of 1.66026 on 1 procs for 980 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 = -2217.36946468 -2217.38478035 -2217.38478035 Force two-norm initial, final = 7.11194 1.99189e-10 Force max component initial, final = 6.96851 7.32154e-11 Final line search alpha, max atom move = 1 7.32154e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1112 | 1.1112 | 1.1112 | 0.0 | 66.93 Neigh | 0.31541 | 0.31541 | 0.31541 | 0.0 | 19.00 Comm | 0.076813 | 0.076813 | 0.076813 | 0.0 | 4.63 Output | 0.0055907 | 0.0055907 | 0.0055907 | 0.0 | 0.34 Modify | 0.0018799 | 0.0018799 | 0.0018799 | 0.0 | 0.11 Other | | 0.1494 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 314 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061677 -2217.9205 -2217.9205 -920.65029 214.08159 -49.005762 -2927.0267 -2217.9205 0 1061700 -2217.9452 -2217.9452 -123.97023 -144.57801 -198.96656 -28.366108 -2217.9452 0 1061800 -2217.9497 -2217.9497 -27.728152 -34.645136 -169.89018 121.35086 -2217.9497 0 1061900 -2217.9502 -2217.9502 -11.266425 -11.688845 -17.098893 -5.0115387 -2217.9502 0 1062000 -2217.9502 -2217.9502 -0.46636552 -0.14123268 -0.46406991 -0.79379396 -2217.9502 0 1062100 -2217.9502 -2217.9502 -0.083559555 -0.2709985 -0.095599353 0.11591919 -2217.9502 0 1062200 -2217.9502 -2217.9502 -0.24454564 -0.47668436 -0.18353137 -0.073421198 -2217.9502 0 1062300 -2217.9502 -2217.9502 -0.17406735 -0.27620961 0.63749752 -0.88348997 -2217.9502 0 1062400 -2217.9502 -2217.9502 0.32600543 0.82053897 0.73728624 -0.57980891 -2217.9502 0 1062500 -2217.9502 -2217.9502 -0.13990436 -0.059047422 -0.21199953 -0.14866612 -2217.9502 0 1062568 -2217.9502 -2217.9502 -0.00032442147 0.0027915116 -0.0047082358 0.00094345979 -2217.9502 0 Loop time of 1.78491 on 1 procs for 891 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 = -2217.9204649 -2217.95022096 -2217.95022096 Force two-norm initial, final = 9.88275 3.60331e-05 Force max component initial, final = 9.69419 1.55899e-05 Final line search alpha, max atom move = 1 1.55899e-05 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0305 | 1.0305 | 1.0305 | 0.0 | 57.73 Neigh | 0.42952 | 0.42952 | 0.42952 | 0.0 | 24.06 Comm | 0.076951 | 0.076951 | 0.076951 | 0.0 | 4.31 Output | 0.0081348 | 0.0081348 | 0.0081348 | 0.0 | 0.46 Modify | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 0.11 Other | | 0.2379 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 376 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062568 -2218.6377 -2218.6377 -1148.7104 272.22796 -25.443349 -3692.9157 -2218.6377 0 1062600 -2218.6809 -2218.6809 29.567443 -237.73981 21.991431 304.45071 -2218.6809 0 1062700 -2218.6859 -2218.6859 -23.335795 95.726455 71.768501 -237.50234 -2218.6859 0 1062800 -2218.6863 -2218.6863 -2.0691368 -2.1286829 -0.59396757 -3.4847599 -2218.6863 0 1062900 -2218.6863 -2218.6863 -14.849489 -26.765161 -10.034423 -7.7488834 -2218.6863 0 1063000 -2218.6863 -2218.6863 -4.0566441 -1.487557 -6.6185486 -4.0638267 -2218.6863 0 1063100 -2218.6863 -2218.6863 0.88102173 0.9817204 0.12288328 1.5384615 -2218.6863 0 1063200 -2218.6863 -2218.6863 0.061469401 0.070281169 0.092419017 0.021708018 -2218.6863 0 1063300 -2218.6863 -2218.6863 -0.049146324 -0.07732533 -0.10093432 0.030820683 -2218.6863 0 1063400 -2218.6863 -2218.6863 0.041189972 0.014017813 0.065290303 0.044261801 -2218.6863 0 1063420 -2218.6863 -2218.6863 0.0060853396 0.019464131 -0.0098394712 0.0086313591 -2218.6863 0 Loop time of 1.91232 on 1 procs for 852 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 = -2218.63770226 -2218.68629339 -2218.68629339 Force two-norm initial, final = 12.4685 8.41276e-05 Force max component initial, final = 12.2276 6.44248e-05 Final line search alpha, max atom move = 1 6.44248e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0474 | 1.0474 | 1.0474 | 0.0 | 54.77 Neigh | 0.35984 | 0.35984 | 0.35984 | 0.0 | 18.82 Comm | 0.13205 | 0.13205 | 0.13205 | 0.0 | 6.91 Output | 0.0035453 | 0.0035453 | 0.0035453 | 0.0 | 0.19 Modify | 0.032414 | 0.032414 | 0.032414 | 0.0 | 1.69 Other | | 0.3371 | | | 17.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 353 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063420 -2219.5309 -2219.5309 -1401.0765 274.08987 -8.9635523 -4468.3558 -2219.5309 0 1063500 -2219.6012 -2219.6012 -65.05733 -168.35818 -31.762638 4.9488259 -2219.6012 0 1063600 -2219.6034 -2219.6034 -14.356035 -27.752907 -50.924819 35.60962 -2219.6034 0 1063700 -2219.6035 -2219.6035 1.9141227 1.7682841 2.7060241 1.2680598 -2219.6035 0 1063800 -2219.6035 -2219.6035 5.9720634 12.005433 5.5495974 0.36116015 -2219.6035 0 1063900 -2219.6035 -2219.6035 -0.7361437 -0.79090655 -1.1930995 -0.22442502 -2219.6035 0 1064000 -2219.6035 -2219.6035 -0.4875872 -0.44443559 -0.71295445 -0.30537156 -2219.6035 0 1064096 -2219.6035 -2219.6035 -0.021558748 -0.058576981 -0.069030222 0.06293096 -2219.6035 0 Loop time of 1.18986 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.53088708 -2219.60348138 -2219.60348138 Force two-norm initial, final = 15.0725 0.000573418 Force max component initial, final = 14.7904 0.000228411 Final line search alpha, max atom move = 1 0.000228411 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70758 | 0.70758 | 0.70758 | 0.0 | 59.47 Neigh | 0.34292 | 0.34292 | 0.34292 | 0.0 | 28.82 Comm | 0.053345 | 0.053345 | 0.053345 | 0.0 | 4.48 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.05 Other | | 0.08526 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 376 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064096 -2220.6103 -2220.6103 -1649.4976 268.67973 -3.0668409 -5214.1057 -2220.6103 0 1064100 -2220.6472 -2220.6472 786.83321 3071.7917 4481.7815 -5193.0736 -2220.6472 0 1064200 -2220.7097 -2220.7097 140.79591 312.84839 18.726493 90.81284 -2220.7097 0 1064300 -2220.7114 -2220.7114 18.336448 28.867291 12.802379 13.339673 -2220.7114 0 1064400 -2220.7116 -2220.7116 3.916075 -0.7611398 18.198309 -5.6889444 -2220.7116 0 1064500 -2220.7116 -2220.7116 0.071008131 0.42914499 -0.29008473 0.073964137 -2220.7116 0 1064600 -2220.7116 -2220.7116 -0.17755086 -0.45077317 -0.091677947 0.0097985289 -2220.7116 0 1064700 -2220.7116 -2220.7116 0.080678249 0.12955835 -0.060912135 0.17338854 -2220.7116 0 1064800 -2220.7116 -2220.7116 0.016986199 0.040298352 0.0038579207 0.0068023249 -2220.7116 0 1064900 -2220.7116 -2220.7116 0.00076762158 0.001373229 0.00011703481 0.00081260093 -2220.7116 0 1064963 -2220.7116 -2220.7116 -0.00018164151 -0.00043109504 3.0345778e-06 -0.00011686407 -2220.7116 0 Loop time of 1.53692 on 1 procs for 867 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 = -2220.61031109 -2220.71158173 -2220.71158173 Force two-norm initial, final = 17.5781 1.54501e-06 Force max component initial, final = 17.252 1.42564e-06 Final line search alpha, max atom move = 1 1.42564e-06 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95544 | 0.95544 | 0.95544 | 0.0 | 62.17 Neigh | 0.39096 | 0.39096 | 0.39096 | 0.0 | 25.44 Comm | 0.067911 | 0.067911 | 0.067911 | 0.0 | 4.42 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0033286 | 0.0033286 | 0.0033286 | 0.0 | 0.22 Other | | 0.1191 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 450 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064963 -2221.8839 -2221.8839 -1911.4723 199.50659 4.6553797 -5938.579 -2221.8839 0 1065000 -2222.007 -2222.007 -249.60011 -717.50576 -228.64918 197.35462 -2222.007 0 1065100 -2222.0164 -2222.0164 111.69141 37.833931 110.8245 186.41579 -2222.0164 0 1065200 -2222.0182 -2222.0182 12.960251 20.266899 -2.0579772 20.671831 -2222.0182 0 1065300 -2222.0183 -2222.0183 11.452798 24.091026 -6.163164 16.430531 -2222.0183 0 1065400 -2222.0183 -2222.0183 -1.1532962 1.2656576 -6.3701107 1.6445646 -2222.0183 0 1065500 -2222.0183 -2222.0183 0.44329493 0.56835074 0.21069419 0.55083985 -2222.0183 0 1065600 -2222.0183 -2222.0183 -0.021204454 -0.047082994 -0.12302421 0.10649384 -2222.0183 0 1065700 -2222.0183 -2222.0183 0.011889557 0.17426159 0.075645073 -0.21423799 -2222.0183 0 1065711 -2222.0183 -2222.0183 0.14125077 0.22099916 0.11271429 0.090038865 -2222.0183 0 Loop time of 1.34684 on 1 procs for 748 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 = -2221.883886 -2222.01829441 -2222.01829441 Force two-norm initial, final = 20.0038 0.000876493 Force max component initial, final = 19.6401 0.000730453 Final line search alpha, max atom move = 1 0.000730453 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7977 | 0.7977 | 0.7977 | 0.0 | 59.23 Neigh | 0.39052 | 0.39052 | 0.39052 | 0.0 | 28.99 Comm | 0.059522 | 0.059522 | 0.059522 | 0.0 | 4.42 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.05 Other | | 0.09823 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 417 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065711 -2223.3552 -2223.3552 -2162.6859 94.371648 37.979909 -6620.4093 -2223.3552 0 1065800 -2223.5223 -2223.5223 59.019003 -350.7651 80.892906 446.9292 -2223.5223 0 1065900 -2223.5253 -2223.5253 -11.729355 -6.4369615 -15.746406 -13.004697 -2223.5253 0 1066000 -2223.5253 -2223.5253 -4.7073002 -8.5724388 -5.6154749 0.066013124 -2223.5253 0 1066100 -2223.5254 -2223.5254 -2.8533644 3.0477007 -5.3706699 -6.2371241 -2223.5254 0 1066200 -2223.5254 -2223.5254 -0.2611269 -0.28104069 -0.2598568 -0.24248321 -2223.5254 0 1066300 -2223.5254 -2223.5254 0.031391595 0.84898955 -0.77350121 0.018686443 -2223.5254 0 1066396 -2223.5254 -2223.5254 0.0024906917 0.0013041983 0.004181638 0.0019862389 -2223.5254 0 Loop time of 1.27996 on 1 procs for 685 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 = -2223.35517976 -2223.52535858 -2223.52535858 Force two-norm initial, final = 22.2863 6.69952e-05 Force max component initial, final = 21.8835 1.38151e-05 Final line search alpha, max atom move = 1 1.38151e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71387 | 0.71387 | 0.71387 | 0.0 | 55.77 Neigh | 0.42061 | 0.42061 | 0.42061 | 0.0 | 32.86 Comm | 0.058507 | 0.058507 | 0.058507 | 0.0 | 4.57 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.05 Other | | 0.08613 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 478 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066396 -2225.014 -2225.014 -2363.3645 -61.00193 96.105071 -7125.1966 -2225.014 0 1066400 -2225.091 -2225.091 294.77326 4263.2394 5015.3579 -8394.2774 -2225.091 0 1066500 -2225.2155 -2225.2155 12.929121 17.975069 7.4889957 13.323297 -2225.2155 0 1066600 -2225.2171 -2225.2171 1.6340888 -30.886976 22.759358 13.029885 -2225.2171 0 1066700 -2225.2172 -2225.2172 -0.67490017 -4.3251158 4.1332317 -1.8328164 -2225.2172 0 1066800 -2225.2172 -2225.2172 7.1441581 -0.79679936 -1.9769062 24.20618 -2225.2172 0 1066888 -2225.2172 -2225.2172 -0.0066271932 0.13620069 -0.051913122 -0.10416915 -2225.2172 0 Loop time of 0.978263 on 1 procs for 492 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 = -2225.01398753 -2225.21719123 -2225.21719123 Force two-norm initial, final = 23.9886 0.000746197 Force max component initial, final = 23.5383 0.000449618 Final line search alpha, max atom move = 1 0.000449618 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51987 | 0.51987 | 0.51987 | 0.0 | 53.14 Neigh | 0.35019 | 0.35019 | 0.35019 | 0.0 | 35.80 Comm | 0.044784 | 0.044784 | 0.044784 | 0.0 | 4.58 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.05 Other | | 0.06282 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 400 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066888 -2226.8229 -2226.8229 -2513.6752 -291.69413 194.15368 -7443.4853 -2226.8229 0 1066900 -2227.0051 -2227.0051 234.17698 443.94945 464.47184 -205.89034 -2227.0051 0 1067000 -2227.0473 -2227.0473 426.2449 620.02606 227.18585 431.52281 -2227.0473 0 1067100 -2227.0501 -2227.0501 -0.24340922 -1.4290728 9.4728784 -8.7740333 -2227.0501 0 1067200 -2227.0501 -2227.0501 -6.7618263 0.11062046 -11.369513 -9.0265861 -2227.0501 0 1067300 -2227.0501 -2227.0501 -1.1294769 -0.61799091 -2.2750105 -0.49542925 -2227.0501 0 1067400 -2227.0502 -2227.0502 -0.1175222 -0.24079281 -0.38696822 0.27519444 -2227.0502 0 1067500 -2227.0502 -2227.0502 -0.27323793 -0.83612491 -0.12879924 0.14521036 -2227.0502 0 1067577 -2227.0502 -2227.0502 0.046210203 0.093571582 0.0022193278 0.0428397 -2227.0502 0 Loop time of 1.37262 on 1 procs for 689 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.82290614 -2227.05015795 -2227.05015795 Force two-norm initial, final = 25.084 0.000423782 Force max component initial, final = 24.5746 0.000308692 Final line search alpha, max atom move = 1 0.000308692 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76268 | 0.76268 | 0.76268 | 0.0 | 55.56 Neigh | 0.45396 | 0.45396 | 0.45396 | 0.0 | 33.07 Comm | 0.062618 | 0.062618 | 0.062618 | 0.0 | 4.56 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.06 Other | | 0.09245 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 474 Dangerous builds = 354 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067577 -2228.7042 -2228.7042 -2575.9995 -601.81979 314.4792 -7440.658 -2228.7042 0 1067600 -2228.8958 -2228.8958 -963.6541 -1200.4741 -232.16757 -1458.3206 -2228.8958 0 1067700 -2228.9335 -2228.9335 152.96144 -103.19441 226.66026 335.41848 -2228.9335 0 1067800 -2228.9349 -2228.9349 29.228861 24.230188 28.267644 35.18875 -2228.9349 0 1067900 -2228.9349 -2228.9349 -18.848765 -47.942004 -17.313673 8.7093808 -2228.9349 0 1068000 -2228.935 -2228.935 -0.20989215 -0.23244616 0.11931287 -0.51654316 -2228.935 0 1068100 -2228.935 -2228.935 0.24207342 0.47742321 0.37698341 -0.12818635 -2228.935 0 1068200 -2228.935 -2228.935 0.27373807 0.23644824 0.30185826 0.2829077 -2228.935 0 1068300 -2228.935 -2228.935 0.0030449587 0.012542988 -0.0041370821 0.00072897026 -2228.935 0 1068400 -2228.935 -2228.935 -0.0020158565 -0.035652008 -0.018288986 0.047893425 -2228.935 0 1068443 -2228.935 -2228.935 -0.0046762028 0.0039915202 -0.0076343873 -0.010385741 -2228.935 0 Loop time of 1.4184 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.70417038 -2228.93497886 -2228.93497886 Force two-norm initial, final = 25.1466 6.26256e-05 Force max component initial, final = 24.5496 3.42698e-05 Final line search alpha, max atom move = 1 3.42698e-05 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90671 | 0.90671 | 0.90671 | 0.0 | 63.93 Neigh | 0.34395 | 0.34395 | 0.34395 | 0.0 | 24.25 Comm | 0.060115 | 0.060115 | 0.060115 | 0.0 | 4.24 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.06 Other | | 0.1066 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 Neighbor list builds = 383 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068443 -2230.5177 -2230.5177 -2414.283 -966.90903 590.82456 -6866.7646 -2230.5177 0 1068500 -2230.7064 -2230.7064 -37.997183 -81.620605 52.958896 -85.32984 -2230.7064 0 1068600 -2230.719 -2230.719 -72.439941 36.826089 -78.035618 -176.11029 -2230.719 0 1068700 -2230.7191 -2230.7191 -14.06565 2.5734322 -11.912711 -32.857672 -2230.7191 0 1068800 -2230.7192 -2230.7192 0.18160055 1.0948536 -0.33869903 -0.21135292 -2230.7192 0 1068900 -2230.7192 -2230.7192 -0.98755543 -0.22671517 -0.8855014 -1.8504497 -2230.7192 0 1069000 -2230.7192 -2230.7192 -2.1821368 -2.4068603 0.098616607 -4.2381666 -2230.7192 0 1069100 -2230.7192 -2230.7192 0.0064110267 0.010867234 0.016921851 -0.0085560042 -2230.7192 0 1069200 -2230.7192 -2230.7192 -3.9444123e-05 -0.0013847637 0.0014321062 -0.00016567483 -2230.7192 0 1069293 -2230.7192 -2230.7192 -8.7370428e-08 -2.5961283e-07 -5.1786887e-08 4.9288428e-08 -2230.7192 0 Loop time of 1.46939 on 1 procs for 850 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.51772691 -2230.71919193 -2230.71919193 Force two-norm initial, final = 23.42 9.88692e-10 Force max component initial, final = 22.6421 8.55492e-10 Final line search alpha, max atom move = 1 8.55492e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86473 | 0.86473 | 0.86473 | 0.0 | 58.85 Neigh | 0.43607 | 0.43607 | 0.43607 | 0.0 | 29.68 Comm | 0.0658 | 0.0658 | 0.0658 | 0.0 | 4.48 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.05 Other | | 0.1019 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 Neighbor list builds = 506 Dangerous builds = 363 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069293 -2232.0617 -2232.0617 -2070.1561 -1377.3167 887.05168 -5720.2031 -2232.0617 0 1069300 -2232.1514 -2232.1514 -374.06573 -916.41923 -688.42821 482.65023 -2232.1514 0 1069400 -2232.1977 -2232.1977 10.681796 -38.609746 33.207248 37.447885 -2232.1977 0 1069500 -2232.1982 -2232.1982 4.0708251 10.557205 -7.1143862 8.7696564 -2232.1982 0 1069600 -2232.1982 -2232.1982 -1.9019808 -4.2284894 -0.59414234 -0.88331068 -2232.1982 0 1069700 -2232.1982 -2232.1982 2.3742079 1.6630992 2.6989488 2.7605756 -2232.1982 0 1069800 -2232.1982 -2232.1982 -3.4988621 -1.8862054 -4.3189727 -4.2914084 -2232.1982 0 1069900 -2232.1982 -2232.1982 -0.075195929 -0.50124713 -0.049542166 0.32520151 -2232.1982 0 1070000 -2232.1982 -2232.1982 0.2193067 0.28091976 0.16543454 0.21156581 -2232.1982 0 1070100 -2232.1982 -2232.1982 -0.0041135478 -0.015998055 -0.016329138 0.019986549 -2232.1982 0 1070200 -2232.1982 -2232.1982 -0.012497462 -0.016705904 -0.00186385 -0.018922631 -2232.1982 0 1070300 -2232.1982 -2232.1982 -1.1827937e-06 0.0031566964 -0.00019787805 -0.0029623668 -2232.1982 0 1070350 -2232.1982 -2232.1982 0.00065387959 0.00065614155 0.00064314684 0.00066235037 -2232.1982 0 Loop time of 1.61939 on 1 procs for 1057 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 = -2232.06173751 -2232.19824377 -2232.19824377 Force two-norm initial, final = 19.9954 3.76251e-06 Force max component initial, final = 18.8509 2.18304e-06 Final line search alpha, max atom move = 1 2.18304e-06 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1033 | 1.1033 | 1.1033 | 0.0 | 68.13 Neigh | 0.31849 | 0.31849 | 0.31849 | 0.0 | 19.67 Comm | 0.067522 | 0.067522 | 0.067522 | 0.0 | 4.17 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.06 Other | | 0.1289 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 373 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070350 -2233.1104 -2233.1104 -1442.2391 -1809.7564 1290.4037 -3807.3647 -2233.1104 0 1070400 -2233.1662 -2233.1662 134.0257 273.53461 -404.07087 532.61337 -2233.1662 0 1070500 -2233.1698 -2233.1698 -27.114359 -126.5702 36.342839 8.8842822 -2233.1698 0 1070600 -2233.1701 -2233.1701 -14.312028 -34.907371 -4.5820403 -3.446674 -2233.1701 0 1070700 -2233.1702 -2233.1702 -16.100852 -27.468799 -16.500169 -4.3335878 -2233.1702 0 1070800 -2233.1702 -2233.1702 2.8595937 -1.2492383 7.1015821 2.7264372 -2233.1702 0 1070900 -2233.1702 -2233.1702 0.55936255 0.63064905 0.10385262 0.94358598 -2233.1702 0 1070929 -2233.1702 -2233.1702 0.17338182 0.087245503 0.27169482 0.16120512 -2233.1702 0 Loop time of 1.09104 on 1 procs for 579 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.1104222 -2233.170168 -2233.170168 Force two-norm initial, final = 14.7574 0.00121723 Force max component initial, final = 12.5417 0.000894524 Final line search alpha, max atom move = 1 0.000894524 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6016 | 0.6016 | 0.6016 | 0.0 | 55.14 Neigh | 0.36856 | 0.36856 | 0.36856 | 0.0 | 33.78 Comm | 0.04854 | 0.04854 | 0.04854 | 0.0 | 4.45 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.05 Other | | 0.07169 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 Neighbor list builds = 401 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070929 -2233.5213 -2233.5213 -524.2033 -1860.2867 1688.3611 -1400.6843 -2233.5213 0 1071000 -2233.5305 -2233.5305 -35.427786 -73.601219 -30.066622 -2.6155155 -2233.5305 0 1071100 -2233.5307 -2233.5307 -0.96917744 -1.7478502 -2.1549498 0.99526771 -2233.5307 0 1071200 -2233.5307 -2233.5307 0.1634002 0.56596098 -0.0038816577 -0.071878732 -2233.5307 0 1071300 -2233.5307 -2233.5307 -0.66933729 -1.5526063 0.24925495 -0.70466048 -2233.5307 0 1071396 -2233.5307 -2233.5307 0.0052767623 0.029653978 0.063193967 -0.077017659 -2233.5307 0 Loop time of 0.821901 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.52134791 -2233.53073971 -2233.53073971 Force two-norm initial, final = 9.52379 0.000374179 Force max component initial, final = 6.12615 0.000253637 Final line search alpha, max atom move = 1 0.000253637 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50276 | 0.50276 | 0.50276 | 0.0 | 61.17 Neigh | 0.2216 | 0.2216 | 0.2216 | 0.0 | 26.96 Comm | 0.036018 | 0.036018 | 0.036018 | 0.0 | 4.38 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.05 Other | | 0.06095 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 236 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071396 -2233.3336 -2233.3336 291.78734 -1843.8675 1929.6555 789.57405 -2233.3336 0 1071400 -2233.3354 -2233.3354 -219.38201 -409.56705 -122.12032 -126.45865 -2233.3354 0 1071500 -2233.3376 -2233.3376 -21.406211 -4.2464736 -3.1958096 -56.776348 -2233.3376 0 1071600 -2233.3376 -2233.3376 1.675714 2.5956706 2.7100055 -0.27853394 -2233.3376 0 1071700 -2233.3377 -2233.3377 -0.033745859 0.16230034 -0.17018626 -0.093351655 -2233.3377 0 1071800 -2233.3377 -2233.3377 0.0067459593 -0.028089118 0.074089554 -0.025762558 -2233.3377 0 1071900 -2233.3377 -2233.3377 0.0058847028 0.020524147 -0.01972105 0.016851012 -2233.3377 0 1071913 -2233.3377 -2233.3377 -0.00013834966 0.00010763511 -0.00065199731 0.00012931321 -2233.3377 0 Loop time of 0.825987 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.33361198 -2233.33765289 -2233.33765289 Force two-norm initial, final = 9.18205 4.63672e-06 Force max component initial, final = 6.35397 2.14646e-06 Final line search alpha, max atom move = 1 2.14646e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53335 | 0.53335 | 0.53335 | 0.0 | 64.57 Neigh | 0.1945 | 0.1945 | 0.1945 | 0.0 | 23.55 Comm | 0.035091 | 0.035091 | 0.035091 | 0.0 | 4.25 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.06 Other | | 0.06241 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 226 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071913 -2232.7447 -2232.7447 891.16595 -1663.1164 1976.8609 2359.7533 -2232.7447 0 1072000 -2232.7665 -2232.7665 128.39029 123.7554 81.326317 180.08917 -2232.7665 0 1072100 -2232.7669 -2232.7669 3.5061487 -0.98741005 8.9637364 2.5421197 -2232.7669 0 1072200 -2232.7669 -2232.7669 -1.3406688 3.9088726 -8.2446742 0.31379519 -2232.7669 0 1072300 -2232.7669 -2232.7669 -1.5931949 -0.41058718 -2.2805048 -2.0884926 -2232.7669 0 1072400 -2232.7669 -2232.7669 -0.3998483 -0.066958131 -0.62608335 -0.50650341 -2232.7669 0 1072500 -2232.7669 -2232.7669 -0.043540239 -0.066219215 0.049574577 -0.11397608 -2232.7669 0 1072600 -2232.7669 -2232.7669 0.0020380676 0.020670642 -0.0050159458 -0.0095404937 -2232.7669 0 1072700 -2232.7669 -2232.7669 -0.0023135207 -0.0021558556 -0.0027351776 -0.0020495289 -2232.7669 0 1072800 -2232.7669 -2232.7669 -3.8360622e-07 -1.3768429e-05 -2.7728108e-06 1.5390421e-05 -2232.7669 0 1072896 -2232.7669 -2232.7669 -4.6042416e-08 -6.6221685e-08 -3.1326506e-08 -4.0579058e-08 -2232.7669 0 Loop time of 1.50413 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.74470944 -2232.76688551 -2232.76688551 Force two-norm initial, final = 11.6426 4.3186e-10 Force max component initial, final = 7.7706 2.18156e-10 Final line search alpha, max atom move = 1 2.18156e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.01 | 1.01 | 1.01 | 0.0 | 67.15 Neigh | 0.31192 | 0.31192 | 0.31192 | 0.0 | 20.74 Comm | 0.063273 | 0.063273 | 0.063273 | 0.0 | 4.21 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.06 Other | | 0.1179 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 360 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072896 -2231.982 -2231.982 1250.1113 -1347.3451 1878.5819 3219.0969 -2231.982 0 1072900 -2231.9864 -2231.9864 -1314.4465 -2358.5757 -1729.259 144.49511 -2231.9864 0 1073000 -2232.0189 -2232.0189 25.007562 -0.75689786 35.53512 40.244463 -2232.0189 0 1073100 -2232.0195 -2232.0195 15.403749 15.881682 28.368008 1.9615575 -2232.0195 0 1073200 -2232.0195 -2232.0195 2.4451464 0.80464272 5.1734879 1.3573084 -2232.0195 0 1073300 -2232.0196 -2232.0196 -0.67983419 0.61175288 -2.1606801 -0.49057536 -2232.0196 0 1073400 -2232.0196 -2232.0196 -0.80195429 -0.37572885 -1.595162 -0.43497203 -2232.0196 0 1073500 -2232.0196 -2232.0196 -0.35650918 -0.24208137 -0.065195619 -0.76225055 -2232.0196 0 1073600 -2232.0196 -2232.0196 0.023929464 -0.070896762 -0.29220928 0.43489443 -2232.0196 0 1073700 -2232.0196 -2232.0196 -0.014938198 0.086573321 -0.005059926 -0.12632799 -2232.0196 0 1073800 -2232.0196 -2232.0196 0.040691374 0.015867688 0.052736094 0.053470341 -2232.0196 0 1073900 -2232.0196 -2232.0196 -0.0076403122 0.018639878 -0.00526277 -0.036298044 -2232.0196 0 1074000 -2232.0196 -2232.0196 -0.00012113353 0.0011260658 -0.00015167697 -0.0013377894 -2232.0196 0 1074100 -2232.0196 -2232.0196 5.0931465e-07 7.3331727e-06 1.1650771e-06 -6.9703058e-06 -2232.0196 0 1074200 -2232.0196 -2232.0196 9.2680565e-08 2.4542731e-08 -2.7056035e-07 5.2405932e-07 -2232.0196 0 1074300 -2232.0196 -2232.0196 5.4172917e-08 1.267501e-09 1.529992e-07 8.2520448e-09 -2232.0196 0 1074344 -2232.0196 -2232.0196 -2.5092991e-08 -1.2088618e-08 -2.7463662e-08 -3.5726691e-08 -2232.0196 0 Loop time of 2.05197 on 1 procs for 1448 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.98197142 -2232.0195523 -2232.0195523 Force two-norm initial, final = 13.2414 1.75308e-10 Force max component initial, final = 10.6021 1.1766e-10 Final line search alpha, max atom move = 1 1.1766e-10 Iterations, force evaluations = 1448 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4978 | 1.4978 | 1.4978 | 0.0 | 72.99 Neigh | 0.2972 | 0.2972 | 0.2972 | 0.0 | 14.48 Comm | 0.081784 | 0.081784 | 0.081784 | 0.0 | 3.99 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.06 Other | | 0.1736 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 346 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074344 -2231.2133 -2231.2133 1300.3233 -1116.4194 1620.3244 3397.065 -2231.2133 0 1074400 -2231.2513 -2231.2513 36.878513 43.069146 81.982021 -14.415628 -2231.2513 0 1074500 -2231.2532 -2231.2532 -32.125648 -8.8625759 -26.155487 -61.358882 -2231.2532 0 1074600 -2231.2533 -2231.2533 5.3634879 -22.311234 34.315807 4.0858902 -2231.2533 0 1074700 -2231.2533 -2231.2533 -0.67277866 -0.56073821 -1.1366105 -0.3209873 -2231.2533 0 1074800 -2231.2533 -2231.2533 -0.53456984 -0.53294207 -2.2218491 1.1510817 -2231.2533 0 1074900 -2231.2533 -2231.2533 0.0050324328 -0.013389673 0.012520281 0.01596669 -2231.2533 0 1075000 -2231.2533 -2231.2533 5.4186119e-05 -7.12728e-05 0.00098745107 -0.00075361991 -2231.2533 0 1075100 -2231.2533 -2231.2533 -9.543641e-07 -5.9804201e-05 1.4013195e-05 4.2927914e-05 -2231.2533 0 1075200 -2231.2533 -2231.2533 3.6750348e-07 7.0372343e-07 4.9088856e-07 -9.2101554e-08 -2231.2533 0 1075274 -2231.2533 -2231.2533 1.9496364e-08 6.0779778e-08 -3.0807944e-08 2.8517258e-08 -2231.2533 0 Loop time of 1.43556 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.21329404 -2231.25328085 -2231.25328085 Force two-norm initial, final = 13.1349 2.60611e-10 Force max component initial, final = 11.1907 2.003e-10 Final line search alpha, max atom move = 1 2.003e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95137 | 0.95137 | 0.95137 | 0.0 | 66.27 Neigh | 0.31244 | 0.31244 | 0.31244 | 0.0 | 21.76 Comm | 0.06045 | 0.06045 | 0.06045 | 0.0 | 4.21 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.06 Other | | 0.1103 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 362 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075274 -2230.5391 -2230.5391 1099.5414 -886.00634 1263.1243 2921.5062 -2230.5391 0 1075300 -2230.5663 -2230.5663 81.046781 146.38634 -0.89588305 97.649887 -2230.5663 0 1075400 -2230.5698 -2230.5698 3.4430537 -18.099075 31.634727 -3.206491 -2230.5698 0 1075500 -2230.5701 -2230.5701 -23.454377 -41.605043 -31.107351 2.3492612 -2230.5701 0 1075600 -2230.5701 -2230.5701 2.9375716 -2.7941237 9.1402932 2.4665452 -2230.5701 0 1075700 -2230.5701 -2230.5701 1.409991 0.042374152 2.3405558 1.8470431 -2230.5701 0 1075800 -2230.5701 -2230.5701 0.17471371 0.38732641 -0.075899243 0.21271397 -2230.5701 0 1075900 -2230.5701 -2230.5701 0.094267565 0.033913151 0.18534196 0.063547583 -2230.5701 0 1076000 -2230.5701 -2230.5701 0.0058947814 0.003945606 -0.00016375414 0.013902492 -2230.5701 0 1076074 -2230.5701 -2230.5701 0.020605132 -0.0062159264 0.024340145 0.043691178 -2230.5701 0 Loop time of 1.28693 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.53914581 -2230.57008441 -2230.57008441 Force two-norm initial, final = 11.0753 0.00016639 Force max component initial, final = 9.62647 0.000143958 Final line search alpha, max atom move = 1 0.000143958 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85721 | 0.85721 | 0.85721 | 0.0 | 66.61 Neigh | 0.27117 | 0.27117 | 0.27117 | 0.0 | 21.07 Comm | 0.054488 | 0.054488 | 0.054488 | 0.0 | 4.23 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.06 Other | | 0.1032 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 316 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076074 -2230.0096 -2230.0096 869.44812 -634.65859 931.06768 2311.9353 -2230.0096 0 1076100 -2230.0264 -2230.0264 -38.16631 -88.092408 81.77747 -108.18399 -2230.0264 0 1076200 -2230.029 -2230.029 -10.267756 -4.9694696 -13.872707 -11.961091 -2230.029 0 1076300 -2230.029 -2230.029 -12.32024 -11.440973 -21.340983 -4.1787635 -2230.029 0 1076400 -2230.0291 -2230.0291 -0.44058093 -1.1643017 -0.89756928 0.74012823 -2230.0291 0 1076500 -2230.0291 -2230.0291 -0.32915154 0.043671858 -0.91617636 -0.11495013 -2230.0291 0 1076600 -2230.0291 -2230.0291 -0.020186481 -0.025242911 0.069567548 -0.10488408 -2230.0291 0 1076700 -2230.0291 -2230.0291 0.075992767 0.027147316 0.10163276 0.099198225 -2230.0291 0 1076800 -2230.0291 -2230.0291 0.070378388 0.073349922 0.12732114 0.010464099 -2230.0291 0 1076900 -2230.0291 -2230.0291 0.18300994 0.11797041 0.29726742 0.13379199 -2230.0291 0 1077000 -2230.0291 -2230.0291 0.11424106 0.069071983 0.21390202 0.059749184 -2230.0291 0 1077100 -2230.0291 -2230.0291 0.061222612 0.10641272 0.013377146 0.063877971 -2230.0291 0 1077200 -2230.0291 -2230.0291 0.013451665 -0.0034472485 -0.0049539783 0.048756222 -2230.0291 0 1077300 -2230.0291 -2230.0291 0.00019745284 0.0002323406 0.00035405388 5.9640355e-06 -2230.0291 0 1077400 -2230.0291 -2230.0291 -9.670603e-05 -4.1184413e-05 -0.00010218988 -0.0001467438 -2230.0291 0 1077446 -2230.0291 -2230.0291 -1.2314504e-06 5.1611492e-06 -1.2695206e-06 -7.5859797e-06 -2230.0291 0 Loop time of 1.92021 on 1 procs for 1372 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.00963772 -2230.02905343 -2230.02905343 Force two-norm initial, final = 8.62641 4.22245e-08 Force max component initial, final = 7.61948 2.50006e-08 Final line search alpha, max atom move = 1 2.50006e-08 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4303 | 1.4303 | 1.4303 | 0.0 | 74.49 Neigh | 0.24511 | 0.24511 | 0.24511 | 0.0 | 12.77 Comm | 0.075714 | 0.075714 | 0.075714 | 0.0 | 3.94 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.07 Other | | 0.1675 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 278 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077446 -2229.6565 -2229.6565 610.82655 -380.64567 625.10339 1588.0219 -2229.6565 0 1077500 -2229.665 -2229.665 -43.190335 -128.66032 238.29653 -239.20722 -2229.665 0 1077600 -2229.6654 -2229.6654 -2.4833234 -3.5991593 -17.971268 14.120457 -2229.6654 0 1077700 -2229.6654 -2229.6654 -0.47210889 -1.7480429 -1.8873883 2.2191045 -2229.6654 0 1077800 -2229.6654 -2229.6654 -0.08892257 -0.3356654 0.25464162 -0.18574394 -2229.6654 0 1077900 -2229.6654 -2229.6654 -0.0048238596 0.0029688026 -0.012185831 -0.0052545505 -2229.6654 0 1078000 -2229.6654 -2229.6654 -0.00071202585 -0.0019117749 -0.014793713 0.01456941 -2229.6654 0 1078058 -2229.6654 -2229.6654 -0.004978653 -0.0083858236 -0.0080587 0.0015085645 -2229.6654 0 Loop time of 1.01744 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.65647181 -2229.6654419 -2229.6654419 Force two-norm initial, final = 5.86328 3.89081e-05 Force max component initial, final = 5.23456 2.76462e-05 Final line search alpha, max atom move = 1 2.76462e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68019 | 0.68019 | 0.68019 | 0.0 | 66.85 Neigh | 0.21057 | 0.21057 | 0.21057 | 0.0 | 20.70 Comm | 0.042058 | 0.042058 | 0.042058 | 0.0 | 4.13 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.06 Other | | 0.08387 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 226 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078058 -2229.4933 -2229.4933 262.65206 -204.21407 269.47794 722.6923 -2229.4933 0 1078100 -2229.4951 -2229.4951 73.203411 99.954258 64.901834 54.754141 -2229.4951 0 1078200 -2229.4952 -2229.4952 -1.5917993 -2.9601437 0.744122 -2.5593761 -2229.4952 0 1078300 -2229.4952 -2229.4952 2.4221205 6.2164975 0.085875495 0.96398848 -2229.4952 0 1078400 -2229.4952 -2229.4952 0.65255777 0.95763242 0.92613792 0.073902972 -2229.4952 0 1078500 -2229.4952 -2229.4952 0.18183975 0.31178796 -0.14605194 0.37978323 -2229.4952 0 1078600 -2229.4952 -2229.4952 0.032897019 0.020083943 -0.12750872 0.20611584 -2229.4952 0 1078689 -2229.4952 -2229.4952 -0.036554012 -0.050732113 -0.060883821 0.0019538965 -2229.4952 0 Loop time of 1.09186 on 1 procs for 631 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 = -2229.49325504 -2229.49521408 -2229.49521408 Force two-norm initial, final = 2.678 0.000329609 Force max component initial, final = 2.38248 0.000200723 Final line search alpha, max atom move = 1 0.000200723 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77238 | 0.77238 | 0.77238 | 0.0 | 70.74 Neigh | 0.18499 | 0.18499 | 0.18499 | 0.0 | 16.94 Comm | 0.042517 | 0.042517 | 0.042517 | 0.0 | 3.89 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.06 Other | | 0.09118 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 180 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078689 -2229.5236 -2229.5236 -51.058895 5.8136562 -44.47656 -114.51378 -2229.5236 0 1078700 -2229.5236 -2229.5236 7.0672352 4.7156925 -0.17852773 16.664541 -2229.5236 0 1078800 -2229.5236 -2229.5236 -1.6653798 -3.1870835 -1.3571793 -0.45187677 -2229.5236 0 1078900 -2229.5236 -2229.5236 0.60325639 0.26838388 0.56604263 0.97534266 -2229.5236 0 1079000 -2229.5236 -2229.5236 -0.1320388 -0.064626615 0.11261366 -0.44410344 -2229.5236 0 1079100 -2229.5236 -2229.5236 -0.00063384718 0.013539985 0.0052078415 -0.020649368 -2229.5236 0 1079103 -2229.5236 -2229.5236 0.014758994 0.0183727 0.032905438 -0.0070011553 -2229.5236 0 Loop time of 0.971482 on 1 procs for 414 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 = -2229.5235789 -2229.52362184 -2229.52362184 Force two-norm initial, final = 0.411661 0.000158786 Force max component initial, final = 0.377534 0.000108483 Final line search alpha, max atom move = 1 0.000108483 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66267 | 0.66267 | 0.66267 | 0.0 | 68.21 Neigh | 0.18445 | 0.18445 | 0.18445 | 0.0 | 18.99 Comm | 0.040079 | 0.040079 | 0.040079 | 0.0 | 4.13 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.05 Other | | 0.08368 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48472 ave 48472 max 48472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48472 Ave neighs/atom = 417.862 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079103 -2229.7464 -2229.7464 -361.30027 212.47677 -351.90409 -944.4735 -2229.7464 0 1079200 -2229.7496 -2229.7496 -4.6315339 -9.9349138 0.46771698 -4.427405 -2229.7496 0 1079300 -2229.7497 -2229.7497 -0.81419924 -3.591979 0.90319777 0.2461835 -2229.7497 0 1079400 -2229.7497 -2229.7497 -0.3155739 -0.37392653 -0.77011869 0.19732353 -2229.7497 0 1079500 -2229.7497 -2229.7497 0.022178014 0.041495018 0.060969076 -0.035930053 -2229.7497 0 1079600 -2229.7497 -2229.7497 -0.0030145855 -0.0026755578 -0.01488214 0.008513941 -2229.7497 0 1079700 -2229.7497 -2229.7497 0.0040652485 0.022580446 0.0069066207 -0.017291322 -2229.7497 0 1079800 -2229.7497 -2229.7497 -0.00092168455 -0.0011959266 -0.0013624605 -0.0002066666 -2229.7497 0 1079900 -2229.7497 -2229.7497 5.2337908e-06 -8.4342064e-06 1.2939687e-05 1.1195892e-05 -2229.7497 0 1079970 -2229.7497 -2229.7497 3.61982e-07 1.6827393e-07 -4.6215032e-07 1.3798224e-06 -2229.7497 0 Loop time of 1.61046 on 1 procs for 867 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 = -2229.74642904 -2229.74967973 -2229.74967973 Force two-norm initial, final = 3.45376 4.91198e-09 Force max component initial, final = 3.11375 4.54905e-09 Final line search alpha, max atom move = 1 4.54905e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1692 | 1.1692 | 1.1692 | 0.0 | 72.60 Neigh | 0.23457 | 0.23457 | 0.23457 | 0.0 | 14.57 Comm | 0.060523 | 0.060523 | 0.060523 | 0.0 | 3.76 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.06 Other | | 0.145 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48560 ave 48560 max 48560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48560 Ave neighs/atom = 418.621 Neighbor list builds = 208 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079970 -2230.1553 -2230.1553 -623.34044 473.92895 -651.65796 -1692.2923 -2230.1553 0 1080000 -2230.165 -2230.165 -128.97518 -206.64623 -220.31282 40.033502 -2230.165 0 1080100 -2230.1661 -2230.1661 3.2877233 11.294643 -5.0313846 3.5999112 -2230.1661 0 1080200 -2230.1662 -2230.1662 0.15744643 -0.025057791 2.9565558 -2.4591588 -2230.1662 0 1080300 -2230.1662 -2230.1662 0.27642923 0.82883613 0.4449655 -0.44451394 -2230.1662 0 1080400 -2230.1662 -2230.1662 -1.8376939 -1.9638229 -6.2184843 2.6692255 -2230.1662 0 1080500 -2230.1662 -2230.1662 0.001289943 -0.23867542 -0.64255192 0.88509717 -2230.1662 0 1080600 -2230.1662 -2230.1662 0.098849893 0.4379894 -0.15181154 0.010371812 -2230.1662 0 1080700 -2230.1662 -2230.1662 0.31875963 -0.11091052 1.052064 0.015125422 -2230.1662 0 1080738 -2230.1662 -2230.1662 0.047332941 0.14395859 -0.059802968 0.0578432 -2230.1662 0 Loop time of 1.99579 on 1 procs for 768 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 = -2230.15527648 -2230.16616241 -2230.16616241 Force two-norm initial, final = 6.28451 0.000904764 Force max component initial, final = 5.57875 0.000474486 Final line search alpha, max atom move = 1 0.000474486 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3938 | 1.3938 | 1.3938 | 0.0 | 69.84 Neigh | 0.34112 | 0.34112 | 0.34112 | 0.0 | 17.09 Comm | 0.11018 | 0.11018 | 0.11018 | 0.0 | 5.52 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.05 Other | | 0.1496 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48552 ave 48552 max 48552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48552 Ave neighs/atom = 418.552 Neighbor list builds = 314 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080738 -2230.7327 -2230.7327 -863.74518 671.24466 -938.09946 -2324.3807 -2230.7327 0 1080800 -2230.7528 -2230.7528 -15.366021 -112.32558 82.248972 -16.021456 -2230.7528 0 1080900 -2230.7539 -2230.7539 -27.668486 -19.011376 -63.474436 -0.5196454 -2230.7539 0 1081000 -2230.7539 -2230.7539 0.773569 0.96239414 0.98696448 0.37134838 -2230.7539 0 1081100 -2230.7539 -2230.7539 1.3155454 0.99664751 2.9334908 0.016497888 -2230.7539 0 1081200 -2230.7539 -2230.7539 0.87268146 0.23873804 1.355751 1.0235553 -2230.7539 0 1081300 -2230.7539 -2230.7539 0.56028559 0.62426037 0.78324707 0.27334933 -2230.7539 0 1081400 -2230.7539 -2230.7539 0.15376057 -0.031314416 -0.048519023 0.54111515 -2230.7539 0 1081500 -2230.7539 -2230.7539 -0.083254111 -0.048446358 -0.35031323 0.14899726 -2230.7539 0 1081600 -2230.7539 -2230.7539 -0.010065689 -0.020621807 -0.005160184 -0.0044150769 -2230.7539 0 1081700 -2230.7539 -2230.7539 -6.5176504e-05 0.00014138943 -0.00027680426 -6.0114675e-05 -2230.7539 0 1081800 -2230.7539 -2230.7539 3.6707729e-08 -2.4500058e-07 3.8511335e-07 -2.9989589e-08 -2230.7539 0 1081893 -2230.7539 -2230.7539 -1.9924792e-08 2.4394102e-08 1.3145195e-08 -9.7313673e-08 -2230.7539 0 Loop time of 3.80848 on 1 procs for 1155 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 = -2230.73267194 -2230.75394156 -2230.75394156 Force two-norm initial, final = 8.70158 4.39609e-10 Force max component initial, final = 7.66148 3.2077e-10 Final line search alpha, max atom move = 1 3.2077e-10 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.575 | 2.575 | 2.575 | 0.0 | 67.61 Neigh | 0.61186 | 0.61186 | 0.61186 | 0.0 | 16.07 Comm | 0.14945 | 0.14945 | 0.14945 | 0.0 | 3.92 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.03 Other | | 0.4707 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 300 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081893 -2231.4406 -2231.4406 -1055.1016 867.87066 -1223.0654 -2810.1101 -2231.4406 0 1081900 -2231.4614 -2231.4614 -151.70898 -661.33863 -514.06061 720.27232 -2231.4614 0 1082000 -2231.472 -2231.472 -0.10383478 15.047817 -17.603559 2.2442376 -2231.472 0 1082100 -2231.4722 -2231.4722 -6.031979 -8.3457338 -7.6454099 -2.1047933 -2231.4722 0 1082200 -2231.4722 -2231.4722 -0.05514082 -3.6961912 4.7177706 -1.1870019 -2231.4722 0 1082300 -2231.4722 -2231.4722 1.1772928 -4.2299366 6.5663514 1.1954636 -2231.4722 0 1082400 -2231.4723 -2231.4723 0.61463221 0.44611083 0.2041884 1.1935974 -2231.4723 0 1082500 -2231.4723 -2231.4723 -0.08182413 -0.15015392 -0.29945473 0.20413626 -2231.4723 0 1082600 -2231.4723 -2231.4723 -0.0027964483 0.1032649 -0.13085544 0.019201191 -2231.4723 0 1082700 -2231.4723 -2231.4723 -0.0012576027 -0.0011088492 -0.0021701506 -0.00049380842 -2231.4723 0 1082716 -2231.4723 -2231.4723 -0.00053394569 -0.001336464 -0.00058011876 0.00031474564 -2231.4723 0 Loop time of 2.23875 on 1 procs for 823 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 = -2231.44057731 -2231.47225066 -2231.47225066 Force two-norm initial, final = 10.6755 1.15992e-05 Force max component initial, final = 9.26087 4.40296e-06 Final line search alpha, max atom move = 1 4.40296e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4793 | 1.4793 | 1.4793 | 0.0 | 66.08 Neigh | 0.48856 | 0.48856 | 0.48856 | 0.0 | 21.82 Comm | 0.11725 | 0.11725 | 0.11725 | 0.0 | 5.24 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.04 Other | | 0.1526 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 343 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082716 -2232.2143 -2232.2143 -1175.2792 1083.9112 -1491.1847 -3118.5641 -2232.2143 0 1082800 -2232.2514 -2232.2514 40.022519 46.294517 11.480174 62.292866 -2232.2514 0 1082900 -2232.2521 -2232.2521 1.4181948 0.59561422 -7.1447529 10.803723 -2232.2521 0 1083000 -2232.2521 -2232.2521 10.869216 19.604335 2.9227969 10.080516 -2232.2521 0 1083100 -2232.2521 -2232.2521 0.2271085 0.29756424 0.19119422 0.19256706 -2232.2521 0 1083200 -2232.2521 -2232.2521 0.18851763 0.50582083 -0.024840145 0.084572208 -2232.2521 0 1083300 -2232.2521 -2232.2521 0.078107664 0.35132359 -0.057654867 -0.059345736 -2232.2521 0 1083400 -2232.2521 -2232.2521 0.00076145252 0.0019881976 -0.00093000988 0.0012261698 -2232.2521 0 1083425 -2232.2521 -2232.2521 -0.0068891167 -0.0029461509 -0.010769725 -0.0069514743 -2232.2521 0 Loop time of 1.77795 on 1 procs for 709 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 = -2232.21425626 -2232.2521106 -2232.2521106 Force two-norm initial, final = 12.1199 4.47842e-05 Force max component initial, final = 10.2752 3.54799e-05 Final line search alpha, max atom move = 1 3.54799e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1765 | 1.1765 | 1.1765 | 0.0 | 66.17 Neigh | 0.38556 | 0.38556 | 0.38556 | 0.0 | 21.69 Comm | 0.06739 | 0.06739 | 0.06739 | 0.0 | 3.79 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.04 Other | | 0.1477 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 343 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083425 -2232.9445 -2232.9445 -1050.9313 1351.1599 -1716.4208 -2787.5331 -2232.9445 0 1083500 -2232.9758 -2232.9758 -76.518917 -38.243678 79.121513 -270.43459 -2232.9758 0 1083600 -2232.9769 -2232.9769 -26.508394 -99.535352 -49.569834 69.580005 -2232.9769 0 1083700 -2232.977 -2232.977 3.6186076 11.891765 -5.8224379 4.7864958 -2232.977 0 1083800 -2232.977 -2232.977 4.1481067 7.7081674 -2.6094326 7.3455852 -2232.977 0 1083900 -2232.977 -2232.977 0.3088079 0.47546048 0.65155412 -0.2005909 -2232.977 0 1084000 -2232.977 -2232.977 1.1747069 0.032703048 3.2881077 0.20331006 -2232.977 0 1084100 -2232.977 -2232.977 0.37963539 0.79217515 0.12556906 0.22116197 -2232.977 0 1084200 -2232.977 -2232.977 0.24592591 0.40695725 -0.0011862942 0.33200677 -2232.977 0 1084300 -2232.977 -2232.977 -0.010848384 0.11021507 -0.056440287 -0.086319933 -2232.977 0 1084400 -2232.977 -2232.977 0.0048592955 0.014932992 -0.023409481 0.023054376 -2232.977 0 1084500 -2232.977 -2232.977 0.017683222 0.060405357 0.028737649 -0.036093339 -2232.977 0 1084511 -2232.977 -2232.977 -0.0082795567 0.0016676662 0.00012765535 -0.026633992 -2232.977 0 Loop time of 3.72629 on 1 procs for 1086 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 = -2232.94449095 -2232.9770183 -2232.9770183 Force two-norm initial, final = 11.8284 8.99471e-05 Force max component initial, final = 9.18235 8.77394e-05 Final line search alpha, max atom move = 1 8.77394e-05 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4142 | 2.4142 | 2.4142 | 0.0 | 64.79 Neigh | 0.80658 | 0.80658 | 0.80658 | 0.0 | 21.65 Comm | 0.18256 | 0.18256 | 0.18256 | 0.0 | 4.90 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.03 Other | | 0.3215 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48568 ave 48568 max 48568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48568 Ave neighs/atom = 418.69 Neighbor list builds = 428 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084511 -2233.4594 -2233.4594 -726.58809 1610.4425 -1859.3017 -1930.9051 -2233.4594 0 1084600 -2233.4757 -2233.4757 0.90693575 12.335748 -27.756792 18.141852 -2233.4757 0 1084700 -2233.4759 -2233.4759 14.94267 49.045267 2.8800462 -7.0973033 -2233.4759 0 1084800 -2233.4759 -2233.4759 -0.33576414 -0.30202108 -0.20923197 -0.49603937 -2233.4759 0 1084900 -2233.4759 -2233.4759 -0.48243051 -0.90812726 -0.82985489 0.29069061 -2233.4759 0 1085000 -2233.4759 -2233.4759 -0.0038285294 2.7414175e-05 0.00017545384 -0.011688456 -2233.4759 0 1085092 -2233.4759 -2233.4759 -0.0014978772 0.015043387 0.0034596153 -0.022996633 -2233.4759 0 Loop time of 2.2257 on 1 procs for 581 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 = -2233.459416 -2233.47590633 -2233.47590633 Force two-norm initial, final = 10.3886 9.17721e-05 Force max component initial, final = 6.35924 7.57405e-05 Final line search alpha, max atom move = 1 7.57405e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3139 | 1.3139 | 1.3139 | 0.0 | 59.03 Neigh | 0.65232 | 0.65232 | 0.65232 | 0.0 | 29.31 Comm | 0.098499 | 0.098499 | 0.098499 | 0.0 | 4.43 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.03 Other | | 0.1602 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48616 ave 48616 max 48616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48616 Ave neighs/atom = 419.103 Neighbor list builds = 307 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085092 -2233.5461 -2233.5461 -102.24552 1846.9115 -1867.5302 -286.11783 -2233.5461 0 1085100 -2233.548 -2233.548 -24.368559 -39.867428 -2.690679 -30.547569 -2233.548 0 1085200 -2233.5481 -2233.5481 -5.7357937 -5.0328607 -17.29072 5.1161996 -2233.5481 0 1085300 -2233.5481 -2233.5481 -0.070071564 -0.085119424 -0.039647986 -0.085447283 -2233.5481 0 1085400 -2233.5481 -2233.5481 -0.030617006 -0.067346857 -0.033271456 0.0087672941 -2233.5481 0 1085500 -2233.5481 -2233.5481 -0.0027551434 -0.013827398 0.0099347243 -0.0043727566 -2233.5481 0 1085600 -2233.5481 -2233.5481 7.9915738e-05 -0.00039360147 0.00055642379 7.6924898e-05 -2233.5481 0 1085656 -2233.5481 -2233.5481 0.00011228647 5.3507808e-05 7.2490256e-05 0.00021086136 -2233.5481 0 Loop time of 1.78275 on 1 procs for 564 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 = -2233.54611641 -2233.54807959 -2233.54807959 Force two-norm initial, final = 8.70261 7.56312e-07 Force max component initial, final = 6.14968 6.94361e-07 Final line search alpha, max atom move = 1 6.94361e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3892 | 1.3892 | 1.3892 | 0.0 | 77.93 Neigh | 0.19625 | 0.19625 | 0.19625 | 0.0 | 11.01 Comm | 0.047604 | 0.047604 | 0.047604 | 0.0 | 2.67 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.03 Other | | 0.1489 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085656 -2233.0192 -2233.0192 791.08897 1970.3443 -1705.3333 2108.2559 -2233.0192 0 1085700 -2233.0365 -2233.0365 -51.952828 -41.58593 -56.244888 -58.027668 -2233.0365 0 1085800 -2233.0372 -2233.0372 18.566383 17.75204 20.132078 17.815031 -2233.0372 0 1085900 -2233.0373 -2233.0373 1.2590957 1.1007328 1.023402 1.6531524 -2233.0373 0 1086000 -2233.0373 -2233.0373 -1.3725324 -0.9070452 -2.925023 -0.28552892 -2233.0373 0 1086100 -2233.0373 -2233.0373 -0.016330178 -0.091108807 -0.023796114 0.065914388 -2233.0373 0 1086200 -2233.0373 -2233.0373 0.0011531083 0.0092255825 0.27881132 -0.28457757 -2233.0373 0 1086300 -2233.0373 -2233.0373 -0.070441605 -0.4148451 -0.021406861 0.22492714 -2233.0373 0 1086400 -2233.0373 -2233.0373 -0.0070580529 0.080632511 0.033256369 -0.13506304 -2233.0373 0 1086500 -2233.0373 -2233.0373 0.0027781142 0.049021173 -0.023153545 -0.017533285 -2233.0373 0 1086600 -2233.0373 -2233.0373 0.032628192 0.053765672 0.013646182 0.030472723 -2233.0373 0 1086700 -2233.0373 -2233.0373 -0.040342711 0.0080854347 -0.093548458 -0.03556511 -2233.0373 0 1086800 -2233.0373 -2233.0373 0.0068670661 0.051639958 0.0085301732 -0.039568933 -2233.0373 0 1086900 -2233.0373 -2233.0373 -0.00025725369 -0.00011077917 -0.0002205165 -0.0004404654 -2233.0373 0 1087000 -2233.0373 -2233.0373 -1.9896763e-05 -7.2063727e-05 -7.6768277e-06 2.0050267e-05 -2233.0373 0 1087100 -2233.0373 -2233.0373 5.0939543e-08 -7.5649531e-07 -1.4718218e-07 1.0564961e-06 -2233.0373 0 1087150 -2233.0373 -2233.0373 -1.0643289e-07 -2.4424022e-07 -1.3747404e-07 6.2415602e-08 -2233.0373 0 Loop time of 4.43542 on 1 procs for 1494 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.01917067 -2233.0373204 -2233.0373204 Force two-norm initial, final = 11.1383 9.73758e-10 Force max component initial, final = 6.94224 8.04195e-10 Final line search alpha, max atom move = 1 8.04195e-10 Iterations, force evaluations = 1494 2988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2658 | 3.2658 | 3.2658 | 0.0 | 73.63 Neigh | 0.58006 | 0.58006 | 0.58006 | 0.0 | 13.08 Comm | 0.16597 | 0.16597 | 0.16597 | 0.0 | 3.74 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.01 Modify | 0.0017207 | 0.0017207 | 0.0017207 | 0.0 | 0.04 Other | | 0.4215 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48566 ave 48566 max 48566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48566 Ave neighs/atom = 418.672 Neighbor list builds = 316 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087150 -2231.8391 -2231.8391 1775.3986 1878.8021 -1402.555 4849.9486 -2231.8391 0 1087200 -2231.9185 -2231.9185 -146.42285 -127.79869 -383.4927 72.022845 -2231.9185 0 1087300 -2231.9227 -2231.9227 -15.554958 -8.4553972 -11.590709 -26.618767 -2231.9227 0 1087400 -2231.9233 -2231.9233 0.58857168 -11.211607 -15.637456 28.614778 -2231.9233 0 1087500 -2231.9233 -2231.9233 0.70754951 -3.1289008 7.161522 -1.9099726 -2231.9233 0 1087600 -2231.9233 -2231.9233 -0.57528532 -2.9213534 -0.15808503 1.3535825 -2231.9233 0 1087700 -2231.9233 -2231.9233 -0.34143003 -0.50749466 1.2342527 -1.7510481 -2231.9233 0 1087800 -2231.9233 -2231.9233 -0.10476444 -0.36644984 -0.13802344 0.19017997 -2231.9233 0 1087900 -2231.9233 -2231.9233 -0.090410774 -0.052886437 -0.14318393 -0.075161953 -2231.9233 0 1088000 -2231.9233 -2231.9233 -0.049624479 -0.055313618 -0.091701594 -0.0018582244 -2231.9233 0 1088100 -2231.9233 -2231.9233 -0.020451751 -0.016821338 -0.034578256 -0.0099556588 -2231.9233 0 1088200 -2231.9233 -2231.9233 -0.0075119154 -0.02249883 -0.0028712474 0.0028343316 -2231.9233 0 1088300 -2231.9233 -2231.9233 0.00054371129 0.00080212253 0.00044298282 0.00038602853 -2231.9233 0 1088400 -2231.9233 -2231.9233 -0.00029805613 -0.00036289153 -0.00044614088 -8.5135988e-05 -2231.9233 0 1088426 -2231.9233 -2231.9233 1.7270926e-06 -3.2100835e-06 -7.2195582e-06 1.5610919e-05 -2231.9233 0 Loop time of 4.13578 on 1 procs for 1276 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 = -2231.83909613 -2231.92330585 -2231.92330585 Force two-norm initial, final = 18.0687 7.23494e-08 Force max component initial, final = 15.9726 5.1407e-08 Final line search alpha, max atom move = 1 5.1407e-08 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8412 | 2.8412 | 2.8412 | 0.0 | 68.70 Neigh | 0.72553 | 0.72553 | 0.72553 | 0.0 | 17.54 Comm | 0.16861 | 0.16861 | 0.16861 | 0.0 | 4.08 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.03 Other | | 0.3988 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 398 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088426 -2230.1646 -2230.1646 2640.9618 1602.5531 -1016.1432 7336.4756 -2230.1646 0 1088500 -2230.3381 -2230.3381 573.05134 282.53839 457.62844 978.98718 -2230.3381 0 1088600 -2230.3417 -2230.3417 11.70369 6.9427803 16.690369 11.47792 -2230.3417 0 1088700 -2230.342 -2230.342 -4.8158045 -4.6620949 -0.29388053 -9.4914379 -2230.342 0 1088800 -2230.342 -2230.342 -0.00067756314 2.1631439 -2.3683966 0.20322004 -2230.342 0 1088900 -2230.342 -2230.342 0.4447366 0.35272953 1.1070736 -0.12559329 -2230.342 0 1089000 -2230.342 -2230.342 0.37179881 1.1600937 -0.52975515 0.48505783 -2230.342 0 1089100 -2230.342 -2230.342 2.4030545 2.6953035 0.49697825 4.0168817 -2230.342 0 1089200 -2230.342 -2230.342 -0.045125051 -0.043818898 -0.077583989 -0.013972267 -2230.342 0 1089300 -2230.342 -2230.342 -0.00047603378 0.024232157 -0.010413239 -0.01524702 -2230.342 0 1089377 -2230.342 -2230.342 1.6284314e-05 0.00023246858 -0.00066611231 0.00048249667 -2230.342 0 Loop time of 3.41212 on 1 procs for 951 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 = -2230.16462774 -2230.34199131 -2230.34199131 Force two-norm initial, final = 25.4789 8.05477e-06 Force max component initial, final = 24.1691 2.1957e-06 Final line search alpha, max atom move = 1 2.1957e-06 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2059 | 2.2059 | 2.2059 | 0.0 | 64.65 Neigh | 0.78298 | 0.78298 | 0.78298 | 0.0 | 22.95 Comm | 0.16553 | 0.16553 | 0.16553 | 0.0 | 4.85 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.03 Other | | 0.2564 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 Neighbor list builds = 434 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089377 -2228.2576 -2228.2576 3142.0909 1158.9752 -671.97846 8939.276 -2228.2576 0 1089400 -2228.4818 -2228.4818 -270.35684 -661.48143 194.09188 -343.68098 -2228.4818 0 1089500 -2228.5075 -2228.5075 -65.883022 -26.901654 -129.15192 -41.595497 -2228.5075 0 1089600 -2228.5077 -2228.5077 -5.5392642 -19.851219 -33.568692 36.802118 -2228.5077 0 1089700 -2228.5077 -2228.5077 -2.011745 -0.049398531 1.1961546 -7.181991 -2228.5077 0 1089800 -2228.5077 -2228.5077 0.65826972 3.8684499 -4.346997 2.4533563 -2228.5077 0 1089900 -2228.5077 -2228.5077 -6.9192338 -16.102076 0.55394824 -5.2095735 -2228.5077 0 1090000 -2228.5077 -2228.5077 -0.23810659 -0.66362739 0.091465607 -0.14215798 -2228.5077 0 1090100 -2228.5077 -2228.5077 -0.093203798 -0.15569568 -0.28733649 0.16342078 -2228.5077 0 1090200 -2228.5077 -2228.5077 -0.16430049 -0.090023133 -0.20969463 -0.1931837 -2228.5077 0 1090300 -2228.5077 -2228.5077 -0.031746094 -0.0011787184 -0.026285155 -0.067774409 -2228.5077 0 1090400 -2228.5077 -2228.5077 -0.010545779 -0.0086272596 -0.011478016 -0.011532062 -2228.5077 0 1090500 -2228.5077 -2228.5077 0.00011895228 0.025168418 0.0034580815 -0.028269643 -2228.5077 0 1090600 -2228.5077 -2228.5077 0.0005873052 0.00012344457 0.00044893495 0.0011895361 -2228.5077 0 1090700 -2228.5077 -2228.5077 -1.6004482e-06 1.6833234e-06 -1.220173e-06 -5.264495e-06 -2228.5077 0 Loop time of 4.61614 on 1 procs for 1323 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 = -2228.25764116 -2228.50771849 -2228.50771849 Force two-norm initial, final = 30.4154 2.90145e-08 Force max component initial, final = 29.4631 1.73493e-08 Final line search alpha, max atom move = 1 1.73493e-08 Iterations, force evaluations = 1323 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0836 | 3.0836 | 3.0836 | 0.0 | 66.80 Neigh | 0.97959 | 0.97959 | 0.97959 | 0.0 | 21.22 Comm | 0.17768 | 0.17768 | 0.17768 | 0.0 | 3.85 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0015402 | 0.0015402 | 0.0015402 | 0.0 | 0.03 Other | | 0.3735 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 512 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090700 -2226.3399 -2226.3399 3295.3617 719.56383 -403.85672 9570.378 -2226.3399 0 1090800 -2226.613 -2226.613 -99.73067 -100.17071 -141.49968 -57.521617 -2226.613 0 1090900 -2226.6171 -2226.6171 -0.078933167 4.3425876 -0.60940322 -3.9699838 -2226.6171 0 1091000 -2226.6172 -2226.6172 -12.630895 -9.2819656 -33.144916 4.5341968 -2226.6172 0 1091100 -2226.6172 -2226.6172 -3.5775648 -2.1566147 -3.5286616 -5.0474181 -2226.6172 0 1091200 -2226.6172 -2226.6172 -0.029316097 -0.10656518 0.019737419 -0.0011205267 -2226.6172 0 1091300 -2226.6172 -2226.6172 -0.49900871 -1.4042868 -0.21096039 0.11822108 -2226.6172 0 1091400 -2226.6172 -2226.6172 -0.011276532 0.046951053 0.022725569 -0.10350622 -2226.6172 0 1091500 -2226.6172 -2226.6172 0.0025774058 0.0029853109 0.00066037445 0.0040865321 -2226.6172 0 1091600 -2226.6172 -2226.6172 0.00075932202 0.0007171574 0.0010957431 0.00046506553 -2226.6172 0 1091680 -2226.6172 -2226.6172 0.0016181671 0.0026374684 0.0023386852 -0.00012165234 -2226.6172 0 Loop time of 3.19401 on 1 procs for 980 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 = -2226.33986219 -2226.61719086 -2226.61719086 Force two-norm initial, final = 32.3324 1.1678e-05 Force max component initial, final = 31.5614 8.70442e-06 Final line search alpha, max atom move = 1 8.70442e-06 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0094 | 2.0094 | 2.0094 | 0.0 | 62.91 Neigh | 0.76087 | 0.76087 | 0.76087 | 0.0 | 23.82 Comm | 0.13783 | 0.13783 | 0.13783 | 0.0 | 4.32 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.04 Other | | 0.2846 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 399 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091680 -2224.5431 -2224.5431 3150.1762 255.90304 -225.39005 9420.0156 -2224.5431 0 1091700 -2224.7766 -2224.7766 242.17239 121.49089 -35.709869 640.73614 -2224.7766 0 1091800 -2224.8062 -2224.8062 -7.7551442 -0.18615385 -13.48279 -9.5964886 -2224.8062 0 1091900 -2224.8069 -2224.8069 -6.6471275 -18.204458 -11.699737 9.9628121 -2224.8069 0 1092000 -2224.8069 -2224.8069 -2.7675575 -7.3726659 -0.91048405 -0.019522617 -2224.8069 0 1092100 -2224.8069 -2224.8069 -0.27571329 -0.48281433 -5.5084092 5.1640837 -2224.8069 0 1092200 -2224.807 -2224.807 -0.13830645 -0.77324737 0.0098087219 0.34851931 -2224.807 0 1092300 -2224.807 -2224.807 -0.082361359 -0.03948501 -0.16599897 -0.041600094 -2224.807 0 1092400 -2224.807 -2224.807 -0.0098913337 -0.01034796 0.0065682148 -0.025894256 -2224.807 0 1092500 -2224.807 -2224.807 0.0015390414 0.0024097521 0.0019701475 0.00023722464 -2224.807 0 1092600 -2224.807 -2224.807 0.0012033599 0.0013531905 0.0014637488 0.00079314029 -2224.807 0 1092700 -2224.807 -2224.807 0.0004911186 0.00043671317 -0.00026082826 0.0012974709 -2224.807 0 1092800 -2224.807 -2224.807 2.0407112e-07 1.7600154e-06 -7.1416339e-07 -4.336386e-07 -2224.807 0 1092839 -2224.807 -2224.807 -2.1465055e-07 -6.6606356e-07 -5.5374208e-07 5.7585399e-07 -2224.807 0 Loop time of 3.26913 on 1 procs for 1159 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 = -2224.54312161 -2224.80695153 -2224.80695153 Force two-norm initial, final = 31.7348 3.5029e-09 Force max component initial, final = 31.0853 2.1996e-09 Final line search alpha, max atom move = 1 2.1996e-09 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1771 | 2.1771 | 2.1771 | 0.0 | 66.60 Neigh | 0.56388 | 0.56388 | 0.56388 | 0.0 | 17.25 Comm | 0.24086 | 0.24086 | 0.24086 | 0.0 | 7.37 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.04 Other | | 0.2858 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 372 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092839 -2222.923 -2222.923 2920.2085 12.746483 -105.31357 8853.1925 -2222.923 0 1092900 -2223.1472 -2223.1472 -173.97699 -377.05151 -169.04407 24.164606 -2223.1472 0 1093000 -2223.1527 -2223.1527 -44.046842 -150.56051 -37.20593 55.625911 -2223.1527 0 1093100 -2223.1528 -2223.1528 -5.6421138 -6.4409531 1.1402697 -11.625658 -2223.1528 0 1093200 -2223.1529 -2223.1529 -10.30398 -17.246118 -17.222792 3.5569714 -2223.1529 0 1093300 -2223.1529 -2223.1529 0.45111405 1.0490844 0.76500302 -0.46074523 -2223.1529 0 1093400 -2223.1529 -2223.1529 0.12253203 0.42828067 0.081021051 -0.14170563 -2223.1529 0 1093500 -2223.1529 -2223.1529 -0.32862255 -0.075392875 -0.74886105 -0.16161372 -2223.1529 0 1093600 -2223.1529 -2223.1529 -0.16585838 -0.13868005 -0.1516198 -0.2072753 -2223.1529 0 1093670 -2223.1529 -2223.1529 -0.049470903 -0.012666935 -0.12594609 -0.0097996831 -2223.1529 0 Loop time of 2.39173 on 1 procs for 831 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 = -2222.9230092 -2223.15287959 -2223.15287959 Force two-norm initial, final = 29.806 0.000425446 Force max component initial, final = 29.2332 0.0004161 Final line search alpha, max atom move = 1 0.0004161 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4868 | 1.4868 | 1.4868 | 0.0 | 62.17 Neigh | 0.5919 | 0.5919 | 0.5919 | 0.0 | 24.75 Comm | 0.11666 | 0.11666 | 0.11666 | 0.0 | 4.88 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.04 Other | | 0.1952 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 413 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093670 -2221.5028 -2221.5028 2609.3475 -152.17101 -38.784707 8018.9981 -2221.5028 0 1093700 -2221.672 -2221.672 -225.85656 4.2941744 -276.28395 -405.57991 -2221.672 0 1093800 -2221.6901 -2221.6901 -64.83859 -28.785542 -54.598643 -111.13158 -2221.6901 0 1093900 -2221.6905 -2221.6905 3.5796201 5.7605791 -3.618286 8.5965673 -2221.6905 0 1094000 -2221.6906 -2221.6906 -2.0619639 -1.3677191 -3.363903 -1.4542696 -2221.6906 0 1094100 -2221.6906 -2221.6906 -0.16911933 1.3843727 -1.6217514 -0.26997931 -2221.6906 0 1094200 -2221.6906 -2221.6906 2.4022846 3.1307928 3.4948733 0.5811876 -2221.6906 0 1094300 -2221.6906 -2221.6906 -0.15947796 -0.021435741 0.24848139 -0.70547953 -2221.6906 0 1094400 -2221.6906 -2221.6906 -0.26401927 0.1838103 -0.21006696 -0.76580115 -2221.6906 0 1094500 -2221.6906 -2221.6906 -0.093800676 -0.19080383 -0.031926145 -0.058672054 -2221.6906 0 1094600 -2221.6906 -2221.6906 -0.015322288 0.0047518391 -0.035781892 -0.014936811 -2221.6906 0 1094700 -2221.6906 -2221.6906 -0.028428081 -0.036637894 -0.0040287269 -0.044617624 -2221.6906 0 1094800 -2221.6906 -2221.6906 -0.0099203457 0.00019340997 -0.044474342 0.014519895 -2221.6906 0 1094900 -2221.6906 -2221.6906 0.0020345381 -0.0076753934 0.011312633 0.0024663745 -2221.6906 0 1095000 -2221.6906 -2221.6906 -0.0065432461 -0.01154313 -0.0010445971 -0.0070420113 -2221.6906 0 1095091 -2221.6906 -2221.6906 -6.0923876e-06 0.00020099536 -4.5174546e-05 -0.00017409797 -2221.6906 0 Loop time of 4.02118 on 1 procs for 1421 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.50277853 -2221.69058038 -2221.69058038 Force two-norm initial, final = 26.9983 2.59746e-06 Force max component initial, final = 26.4949 6.64526e-07 Final line search alpha, max atom move = 1 6.64526e-07 Iterations, force evaluations = 1421 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7845 | 2.7845 | 2.7845 | 0.0 | 69.25 Neigh | 0.70082 | 0.70082 | 0.70082 | 0.0 | 17.43 Comm | 0.20697 | 0.20697 | 0.20697 | 0.0 | 5.15 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.01 Modify | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 0.04 Other | | 0.3268 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 416 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095091 -2221.8012 -2221.8012 -176.89123 -41.610619 64.829623 -553.89268 -2221.8012 0 1095100 -2221.8019 -2221.8019 59.130561 141.61915 122.30494 -86.532401 -2221.8019 0 1095200 -2221.8023 -2221.8023 -3.4571208 -6.4497801 -1.6032964 -2.3182859 -2221.8023 0 1095300 -2221.8023 -2221.8023 0.30930405 -0.37153908 -0.14677079 1.446222 -2221.8023 0 1095400 -2221.8023 -2221.8023 0.36681048 2.5441048 -0.80632849 -0.63734489 -2221.8023 0 1095500 -2221.8023 -2221.8023 -0.29847838 -0.061703327 -0.53981652 -0.2939153 -2221.8023 0 1095521 -2221.8023 -2221.8023 -0.0054169709 0.10867135 0.0014924437 -0.12641471 -2221.8023 0 Loop time of 1.36563 on 1 procs for 430 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 = -2221.80123086 -2221.80227306 -2221.80227306 Force two-norm initial, final = 1.88203 0.000829512 Force max component initial, final = 1.83112 0.000417916 Final line search alpha, max atom move = 1 0.000417916 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82928 | 0.82928 | 0.82928 | 0.0 | 60.73 Neigh | 0.36619 | 0.36619 | 0.36619 | 0.0 | 26.81 Comm | 0.057966 | 0.057966 | 0.057966 | 0.0 | 4.24 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.04 Other | | 0.1115 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 214 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095521 -2220.3974 -2220.3974 2251.6825 -265.73791 -4.7452883 7025.5308 -2220.3974 0 1095600 -2220.5387 -2220.5387 -246.67743 -51.368124 -415.48662 -273.17756 -2220.5387 0 1095700 -2220.5414 -2220.5414 -47.417462 6.9479099 -57.63431 -91.565987 -2220.5414 0 1095800 -2220.5415 -2220.5415 30.34182 46.255979 23.003358 21.766122 -2220.5415 0 1095900 -2220.5416 -2220.5416 -4.3870205 -3.510724 -4.0478977 -5.6024399 -2220.5416 0 1096000 -2220.5416 -2220.5416 7.486803 1.4376333 11.96638 9.0563958 -2220.5416 0 1096100 -2220.5416 -2220.5416 -0.18465873 -0.16325342 -0.12663519 -0.26408759 -2220.5416 0 1096200 -2220.5416 -2220.5416 -0.56856708 -0.4188207 -0.60367678 -0.68320376 -2220.5416 0 1096300 -2220.5416 -2220.5416 -0.019440545 -0.045712345 -0.15627678 0.14366749 -2220.5416 0 1096351 -2220.5416 -2220.5416 0.0089170898 0.0036587881 0.030627885 -0.0075354037 -2220.5416 0 Loop time of 2.41559 on 1 procs for 830 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.39736092 -2220.54156432 -2220.54156432 Force two-norm initial, final = 23.6646 0.000205748 Force max component initial, final = 23.2247 0.000101295 Final line search alpha, max atom move = 1 0.000101295 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5073 | 1.5073 | 1.5073 | 0.0 | 62.40 Neigh | 0.57798 | 0.57798 | 0.57798 | 0.0 | 23.93 Comm | 0.14014 | 0.14014 | 0.14014 | 0.0 | 5.80 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.05 Other | | 0.1888 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 462 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096351 -2219.3719 -2219.3719 1884.3735 -335.62315 12.057173 5976.6865 -2219.3719 0 1096400 -2219.4722 -2219.4722 85.397942 181.59236 31.009415 43.592057 -2219.4722 0 1096500 -2219.4773 -2219.4773 24.674019 -57.587199 12.088145 119.52111 -2219.4773 0 1096600 -2219.4774 -2219.4774 0.16259729 13.886822 -8.6788292 -4.7202008 -2219.4774 0 1096700 -2219.4775 -2219.4775 4.647462 8.4089588 1.4638411 4.0695861 -2219.4775 0 1096800 -2219.4775 -2219.4775 -0.10132095 -0.41166216 0.13018161 -0.022482292 -2219.4775 0 1096900 -2219.4775 -2219.4775 -0.17623727 -0.12535178 -0.19697368 -0.20638635 -2219.4775 0 1097000 -2219.4775 -2219.4775 0.0047672199 -0.10189728 0.22721568 -0.11101674 -2219.4775 0 1097025 -2219.4775 -2219.4775 -0.075690931 -0.039430466 0.0042598911 -0.19190222 -2219.4775 0 Loop time of 2.59377 on 1 procs for 674 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 = -2219.37188534 -2219.47747025 -2219.47747025 Force two-norm initial, final = 20.1518 0.000773755 Force max component initial, final = 19.7676 0.000634706 Final line search alpha, max atom move = 1 0.000634706 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5476 | 1.5476 | 1.5476 | 0.0 | 59.66 Neigh | 0.75711 | 0.75711 | 0.75711 | 0.0 | 29.19 Comm | 0.10801 | 0.10801 | 0.10801 | 0.0 | 4.16 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.03 Other | | 0.1802 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 362 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097025 -2218.5283 -2218.5283 1540.231 -353.14953 26.568341 4947.2743 -2218.5283 0 1097100 -2218.5986 -2218.5986 -25.609647 29.047081 -39.789767 -66.086254 -2218.5986 0 1097200 -2218.6015 -2218.6015 -9.7936751 -14.262394 6.8026427 -21.921273 -2218.6015 0 1097300 -2218.6016 -2218.6016 1.7976936 2.9794672 0.52739569 1.886218 -2218.6016 0 1097400 -2218.6016 -2218.6016 -0.012856481 0.25116257 0.096427427 -0.38615944 -2218.6016 0 1097500 -2218.6016 -2218.6016 -0.68342295 -0.33279303 0.55671039 -2.2741862 -2218.6016 0 1097600 -2218.6016 -2218.6016 -0.0012255544 -0.019028346 -0.010424645 0.025776327 -2218.6016 0 1097700 -2218.6016 -2218.6016 -0.00049086217 -0.0095864747 0.0059428439 0.0021710442 -2218.6016 0 1097800 -2218.6016 -2218.6016 1.1681523e-05 -2.998865e-05 4.3500778e-05 2.1532442e-05 -2218.6016 0 1097868 -2218.6016 -2218.6016 2.7970374e-09 -1.5718173e-08 -7.3183119e-09 3.1427597e-08 -2218.6016 0 Loop time of 2.94743 on 1 procs for 843 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 = -2218.52833028 -2218.6015728 -2218.6015728 Force two-norm initial, final = 16.6984 2.36291e-10 Force max component initial, final = 16.3701 1.03992e-10 Final line search alpha, max atom move = 1 1.03992e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9536 | 1.9536 | 1.9536 | 0.0 | 66.28 Neigh | 0.64299 | 0.64299 | 0.64299 | 0.0 | 21.82 Comm | 0.13636 | 0.13636 | 0.13636 | 0.0 | 4.63 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.03 Other | | 0.2133 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 327 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097868 -2217.8572 -2217.8572 1223.666 -313.19127 33.77487 3950.4145 -2217.8572 0 1097900 -2217.9001 -2217.9001 -481.75036 -8.8016431 -793.10137 -643.34807 -2217.9001 0 1098000 -2217.9044 -2217.9044 2.3683861 3.8610054 -6.2812735 9.5254266 -2217.9044 0 1098100 -2217.9045 -2217.9045 5.2446657 0.90171652 11.162646 3.6696341 -2217.9045 0 1098200 -2217.9045 -2217.9045 -0.37217188 -1.467117 -0.18576513 0.53636647 -2217.9045 0 1098300 -2217.9045 -2217.9045 -0.16274142 0.77531255 -0.76297243 -0.50056437 -2217.9045 0 1098400 -2217.9045 -2217.9045 -0.041361592 -0.053444663 0.023143983 -0.093784095 -2217.9045 0 1098500 -2217.9045 -2217.9045 -0.030320304 -0.24052848 -0.036514525 0.18608209 -2217.9045 0 1098545 -2217.9045 -2217.9045 0.038374671 0.0057189306 0.068012679 0.041392405 -2217.9045 0 Loop time of 2.46914 on 1 procs for 677 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 = -2217.85721006 -2217.90450587 -2217.90450587 Force two-norm initial, final = 13.3426 0.000349038 Force max component initial, final = 13.0765 0.000225195 Final line search alpha, max atom move = 1 0.000225195 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4885 | 1.4885 | 1.4885 | 0.0 | 60.28 Neigh | 0.62656 | 0.62656 | 0.62656 | 0.0 | 25.38 Comm | 0.13811 | 0.13811 | 0.13811 | 0.0 | 5.59 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.03 Other | | 0.2151 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 340 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098545 -2217.3494 -2217.3494 902.77435 -262.80678 1.1721805 2969.9577 -2217.3494 0 1098600 -2217.3757 -2217.3757 -9.7441316 -60.812825 19.021179 12.559251 -2217.3757 0 1098700 -2217.3767 -2217.3767 39.392936 -29.416348 79.134019 68.461138 -2217.3767 0 1098800 -2217.3768 -2217.3768 3.9463282 -5.5356828 13.461634 3.9130336 -2217.3768 0 1098900 -2217.3768 -2217.3768 -2.582219 -2.4114382 -2.5004188 -2.8348 -2217.3768 0 1099000 -2217.3768 -2217.3768 -0.042646204 -0.0020954431 -0.52774729 0.40190412 -2217.3768 0 1099100 -2217.3768 -2217.3768 0.056385163 -0.19275398 0.085242628 0.27666684 -2217.3768 0 1099200 -2217.3768 -2217.3768 0.14252241 0.035862443 0.21322227 0.17848251 -2217.3768 0 1099300 -2217.3768 -2217.3768 -0.3559419 0.12819149 -0.8113127 -0.38470449 -2217.3768 0 1099400 -2217.3768 -2217.3768 -0.01405121 -0.02428937 0.0015143625 -0.019378621 -2217.3768 0 1099448 -2217.3768 -2217.3768 -0.00052376785 -0.00043723418 -0.00035463857 -0.00077943079 -2217.3768 0 Loop time of 2.99092 on 1 procs for 903 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 = -2217.34937095 -2217.37680556 -2217.37680556 Force two-norm initial, final = 10.0404 6.19519e-06 Force max component initial, final = 9.83408 2.58085e-06 Final line search alpha, max atom move = 1 2.58085e-06 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.052 | 2.052 | 2.052 | 0.0 | 68.61 Neigh | 0.50387 | 0.50387 | 0.50387 | 0.0 | 16.85 Comm | 0.14902 | 0.14902 | 0.14902 | 0.0 | 4.98 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.03 Other | | 0.2849 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 286 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099448 -2216.9978 -2216.9978 613.99784 -203.6601 9.7462339 2035.9074 -2216.9978 0 1099500 -2217.0102 -2217.0102 25.332795 6.5721674 76.775146 -7.3489272 -2217.0102 0 1099600 -2217.0109 -2217.0109 -1.3688289 -1.5076754 -2.0896597 -0.50915169 -2217.0109 0 1099700 -2217.0109 -2217.0109 -0.52537689 0.33238153 0.19668885 -2.105201 -2217.0109 0 1099800 -2217.0109 -2217.0109 -0.38008516 -0.20392039 -0.44340344 -0.49293165 -2217.0109 0 1099900 -2217.0109 -2217.0109 -0.15242199 -0.21331815 -0.081762869 -0.16218495 -2217.0109 0 1099993 -2217.0109 -2217.0109 0.06851447 0.081010455 0.15833822 -0.033805269 -2217.0109 0 Loop time of 1.94095 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 = energy tolerance Energy initial, next-to-last, final = -2216.99776984 -2217.01093123 -2217.01093123 Force two-norm initial, final = 6.89193 0.000708203 Force max component initial, final = 6.74287 0.000524489 Final line search alpha, max atom move = 1 0.000524489 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2724 | 1.2724 | 1.2724 | 0.0 | 65.56 Neigh | 0.47224 | 0.47224 | 0.47224 | 0.0 | 24.33 Comm | 0.073183 | 0.073183 | 0.073183 | 0.0 | 3.77 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.03 Other | | 0.1224 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 240 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099993 -2216.7975 -2216.7975 338.81042 -117.70273 -10.448709 1144.5827 -2216.7975 0 1100000 -2216.8003 -2216.8003 2.430051 -46.603168 -39.900474 93.793795 -2216.8003 0 1100100 -2216.8017 -2216.8017 1.4528965 24.678242 0.0030172651 -20.32257 -2216.8017 0 1100200 -2216.8018 -2216.8018 -6.6062107 -11.399484 -2.4625474 -5.9566007 -2216.8018 0 1100300 -2216.8018 -2216.8018 -0.84341968 -0.77482363 -0.66089038 -1.094545 -2216.8018 0 1100400 -2216.8018 -2216.8018 0.057492556 0.014157494 0.066091334 0.092228841 -2216.8018 0 1100494 -2216.8018 -2216.8018 -0.075755565 -0.10289385 -0.079970997 -0.044401852 -2216.8018 0 Loop time of 1.95257 on 1 procs for 501 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 = -2216.79747815 -2216.80176585 -2216.80176585 Force two-norm initial, final = 3.87726 0.000574782 Force max component initial, final = 3.79145 0.000340872 Final line search alpha, max atom move = 1 0.000340872 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 58.22 Neigh | 0.58358 | 0.58358 | 0.58358 | 0.0 | 29.89 Comm | 0.10534 | 0.10534 | 0.10534 | 0.0 | 5.39 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.03 Other | | 0.1262 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 292 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100494 -2216.7456 -2216.7456 117.73281 18.930017 4.4915045 329.77692 -2216.7456 0 1100500 -2216.7458 -2216.7458 -25.267922 -106.37166 -106.02857 136.59647 -2216.7458 0 1100600 -2216.7459 -2216.7459 -1.6053726 -2.9590406 3.1191869 -4.976264 -2216.7459 0 1100700 -2216.7459 -2216.7459 -0.17148511 -0.16506395 -0.50948475 0.16009336 -2216.7459 0 1100800 -2216.7459 -2216.7459 0.016278045 -0.94790649 -0.1687662 1.1655068 -2216.7459 0 1100900 -2216.7459 -2216.7459 -0.0048690552 -0.010565411 -0.01033637 0.006294615 -2216.7459 0 1101000 -2216.7459 -2216.7459 0.0023015528 0.0031576863 0.0018618825 0.0018850897 -2216.7459 0 1101100 -2216.7459 -2216.7459 0.0001308384 0.00068539114 0.001626535 -0.001919411 -2216.7459 0 1101134 -2216.7459 -2216.7459 1.2432944e-05 5.4103975e-05 -7.4059827e-05 5.7254685e-05 -2216.7459 0 Loop time of 2.00512 on 1 procs for 640 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 = -2216.74559363 -2216.7459307 -2216.7459307 Force two-norm initial, final = 1.11127 4.09146e-07 Force max component initial, final = 1.09249 2.45354e-07 Final line search alpha, max atom move = 1 2.45354e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4996 | 1.4996 | 1.4996 | 0.0 | 74.79 Neigh | 0.24521 | 0.24521 | 0.24521 | 0.0 | 12.23 Comm | 0.088404 | 0.088404 | 0.088404 | 0.0 | 4.41 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.03 Other | | 0.171 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101134 -2216.8401 -2216.8401 -154.46072 50.53228 -0.49174471 -513.4227 -2216.8401 0 1101200 -2216.8409 -2216.8409 27.084442 10.100566 52.284708 18.868053 -2216.8409 0 1101300 -2216.8409 -2216.8409 1.0704755 -11.737289 -12.704641 27.653357 -2216.8409 0 1101400 -2216.841 -2216.841 0.10481204 0.19165788 0.22799629 -0.10521805 -2216.841 0 1101500 -2216.841 -2216.841 0.097212417 0.11047929 -0.025671887 0.20682985 -2216.841 0 1101600 -2216.841 -2216.841 -0.053101547 -0.09867072 0.13704577 -0.1976797 -2216.841 0 1101700 -2216.841 -2216.841 -0.023461067 -0.027764236 -0.034714904 -0.0079040601 -2216.841 0 1101800 -2216.841 -2216.841 0.00016833529 -0.0006996738 0.00052894993 0.00067572975 -2216.841 0 1101877 -2216.841 -2216.841 1.3674194e-06 -0.00015170123 0.00014321763 1.2585866e-05 -2216.841 0 Loop time of 2.46161 on 1 procs for 743 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 = -2216.84006749 -2216.84095052 -2216.84095052 Force two-norm initial, final = 1.73802 1.09813e-06 Force max component initial, final = 1.70093 5.02551e-07 Final line search alpha, max atom move = 1 5.02551e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7993 | 1.7993 | 1.7993 | 0.0 | 73.10 Neigh | 0.36108 | 0.36108 | 0.36108 | 0.0 | 14.67 Comm | 0.070192 | 0.070192 | 0.070192 | 0.0 | 2.85 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.03 Other | | 0.23 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 210 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101877 -2217.0831 -2217.0831 -400.28574 123.11594 -2.0249575 -1321.9482 -2217.0831 0 1101900 -2217.0882 -2217.0882 -77.044926 -47.146585 -59.283219 -124.70498 -2217.0882 0 1102000 -2217.089 -2217.089 4.158541 0.76819543 7.2409158 4.4665117 -2217.089 0 1102100 -2217.089 -2217.089 -0.50276558 -0.12180809 -0.76337422 -0.62311442 -2217.089 0 1102200 -2217.089 -2217.089 -4.9109348 -5.6529512 -5.1619118 -3.9179414 -2217.089 0 1102300 -2217.089 -2217.089 0.16383429 0.1067804 0.1598015 0.22492097 -2217.089 0 1102400 -2217.089 -2217.089 0.19515077 0.28510111 0.2347932 0.065557999 -2217.089 0 1102472 -2217.089 -2217.089 0.16735957 0.1782147 0.10282242 0.22104159 -2217.089 0 Loop time of 2.02588 on 1 procs for 595 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.08309774 -2217.08903675 -2217.08903675 Force two-norm initial, final = 4.47192 0.00110081 Force max component initial, final = 4.37932 0.000732261 Final line search alpha, max atom move = 1 0.000732261 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3158 | 1.3158 | 1.3158 | 0.0 | 64.95 Neigh | 0.50441 | 0.50441 | 0.50441 | 0.0 | 24.90 Comm | 0.066057 | 0.066057 | 0.066057 | 0.0 | 3.26 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.03 Other | | 0.1388 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 229 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102472 -2217.4789 -2217.4789 -676.36072 153.321 -41.392068 -2141.0111 -2217.4789 0 1102500 -2217.4924 -2217.4924 163.18428 97.350734 133.28263 258.91949 -2217.4924 0 1102600 -2217.4945 -2217.4945 56.728326 -44.900293 71.314354 143.77092 -2217.4945 0 1102700 -2217.4946 -2217.4946 1.0386425 3.3464811 -1.3416268 1.1110731 -2217.4946 0 1102800 -2217.4946 -2217.4946 0.12631986 -0.31894237 1.873853 -1.1759511 -2217.4946 0 1102900 -2217.4946 -2217.4946 -0.099066248 -0.15235761 0.2609268 -0.40576793 -2217.4946 0 1103000 -2217.4946 -2217.4946 -0.12658715 -0.27405221 0.042711789 -0.14842102 -2217.4946 0 1103100 -2217.4946 -2217.4946 -0.10151298 -0.20545063 0.0065403626 -0.10562868 -2217.4946 0 1103144 -2217.4946 -2217.4946 -0.042479343 0.068651024 -0.25180089 0.055711836 -2217.4946 0 Loop time of 2.41084 on 1 procs for 672 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 = -2217.47890866 -2217.49461956 -2217.49461956 Force two-norm initial, final = 7.22947 0.00105473 Force max component initial, final = 7.0919 0.000833926 Final line search alpha, max atom move = 1 0.000833926 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5352 | 1.5352 | 1.5352 | 0.0 | 63.68 Neigh | 0.60205 | 0.60205 | 0.60205 | 0.0 | 24.97 Comm | 0.094682 | 0.094682 | 0.094682 | 0.0 | 3.93 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.03 Other | | 0.178 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 312 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103144 -2218.0335 -2218.0335 -876.24897 244.46423 8.1769325 -2881.3881 -2218.0335 0 1103200 -2218.0615 -2218.0615 -47.599345 -107.15443 -32.991601 -2.6520049 -2218.0615 0 1103300 -2218.0631 -2218.0631 10.055444 15.519719 1.6923321 12.954281 -2218.0631 0 1103400 -2218.0632 -2218.0632 2.7487439 -0.26761276 5.7208825 2.792962 -2218.0632 0 1103500 -2218.0632 -2218.0632 1.1166067 0.54746382 8.1961892 -5.3938329 -2218.0632 0 1103600 -2218.0632 -2218.0632 -0.24182924 -0.51323402 0.043267234 -0.25552095 -2218.0632 0 1103700 -2218.0632 -2218.0632 0.045326865 0.16520465 -0.057669718 0.028445663 -2218.0632 0 1103800 -2218.0632 -2218.0632 0.050187171 0.14690056 0.055248125 -0.051587174 -2218.0632 0 1103900 -2218.0632 -2218.0632 0.047387383 0.048065416 -0.083973016 0.17806975 -2218.0632 0 1104000 -2218.0632 -2218.0632 -0.052444808 -0.059082185 -0.09432666 -0.0039255783 -2218.0632 0 1104006 -2218.0632 -2218.0632 -0.031790944 0.074499429 -0.038594757 -0.1312775 -2218.0632 0 Loop time of 3.01442 on 1 procs for 862 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 = -2218.03349495 -2218.06321242 -2218.06321242 Force two-norm initial, final = 9.74133 0.000561113 Force max component initial, final = 9.54252 0.00043476 Final line search alpha, max atom move = 1 0.00043476 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0302 | 2.0302 | 2.0302 | 0.0 | 67.35 Neigh | 0.52694 | 0.52694 | 0.52694 | 0.0 | 17.48 Comm | 0.15243 | 0.15243 | 0.15243 | 0.0 | 5.06 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.03 Other | | 0.3036 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 302 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104006 -2218.7548 -2218.7548 -1142.7075 273.8561 -15.622746 -3686.356 -2218.7548 0 1104100 -2218.8023 -2218.8023 -32.544795 -20.392641 -1.5365784 -75.705164 -2218.8023 0 1104200 -2218.8038 -2218.8038 -3.0633714 -3.078007 -4.273712 -1.838395 -2218.8038 0 1104300 -2218.8038 -2218.8038 -0.0856933 -1.4398243 0.08209211 1.1006523 -2218.8038 0 1104400 -2218.8038 -2218.8038 0.96177848 4.5839417 4.8366446 -6.5352509 -2218.8038 0 1104500 -2218.8038 -2218.8038 -0.39384848 -0.59108703 -0.11140086 -0.47905754 -2218.8038 0 1104600 -2218.8038 -2218.8038 0.35541258 0.28911154 0.18250831 0.59461789 -2218.8038 0 1104700 -2218.8038 -2218.8038 -0.27528675 -0.3611531 -0.02387518 -0.44083198 -2218.8038 0 1104800 -2218.8038 -2218.8038 -0.016142725 0.080196357 -0.1270686 -0.0015559338 -2218.8038 0 1104900 -2218.8038 -2218.8038 0.0030164258 -0.0063162432 0.010726754 0.0046387666 -2218.8038 0 1105000 -2218.8038 -2218.8038 0.0004385377 0.000664939 0.00011997692 0.00053069719 -2218.8038 0 1105100 -2218.8038 -2218.8038 0.00027777123 0.00036984745 0.00023659584 0.00022687039 -2218.8038 0 1105200 -2218.8038 -2218.8038 1.1739101e-08 9.5832591e-09 -1.2031911e-08 3.7665955e-08 -2218.8038 0 1105271 -2218.8038 -2218.8038 3.4931484e-08 5.0597276e-08 2.5599219e-09 5.1637255e-08 -2218.8038 0 Loop time of 4.21653 on 1 procs for 1265 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 = -2218.7548371 -2218.80381868 -2218.80381868 Force two-norm initial, final = 12.4483 2.39934e-10 Force max component initial, final = 12.2053 1.70967e-10 Final line search alpha, max atom move = 1 1.70967e-10 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8523 | 2.8523 | 2.8523 | 0.0 | 67.65 Neigh | 0.77203 | 0.77203 | 0.77203 | 0.0 | 18.31 Comm | 0.19711 | 0.19711 | 0.19711 | 0.0 | 4.67 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.03 Other | | 0.3933 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 394 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105271 -2219.6523 -2219.6523 -1405.5387 273.21983 -18.750441 -4471.0856 -2219.6523 0 1105300 -2219.7164 -2219.7164 92.332336 340.31611 58.815361 -122.13446 -2219.7164 0 1105400 -2219.7248 -2219.7248 -5.4189794 35.621017 47.982519 -99.860475 -2219.7248 0 1105500 -2219.7253 -2219.7253 2.5583354 5.9712748 0.97270841 0.73102296 -2219.7253 0 1105600 -2219.7253 -2219.7253 0.98039727 3.901479 7.0256005 -7.9858877 -2219.7253 0 1105700 -2219.7253 -2219.7253 -0.7640092 -1.1969665 -0.22863985 -0.8664212 -2219.7253 0 1105800 -2219.7253 -2219.7253 0.24897704 0.012598692 1.5145393 -0.78020691 -2219.7253 0 1105900 -2219.7253 -2219.7253 -0.17046492 -0.5544915 0.11512741 -0.072030666 -2219.7253 0 1106000 -2219.7253 -2219.7253 -0.041451331 -0.059506522 0.0039739129 -0.068821384 -2219.7253 0 1106100 -2219.7253 -2219.7253 -0.0046898534 -0.0034633383 -0.0022270733 -0.0083791486 -2219.7253 0 1106155 -2219.7253 -2219.7253 0.034802037 0.04742111 0.050531121 0.0064538789 -2219.7253 0 Loop time of 3.06412 on 1 procs for 884 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 = -2219.65234462 -2219.72533407 -2219.72533407 Force two-norm initial, final = 15.0824 0.000282902 Force max component initial, final = 14.7987 0.000167192 Final line search alpha, max atom move = 1 0.000167192 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9573 | 1.9573 | 1.9573 | 0.0 | 63.88 Neigh | 0.72578 | 0.72578 | 0.72578 | 0.0 | 23.69 Comm | 0.12015 | 0.12015 | 0.12015 | 0.0 | 3.92 Output | 0.0092404 | 0.0092404 | 0.0092404 | 0.0 | 0.30 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.03 Other | | 0.2507 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 350 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106155 -2220.7355 -2220.7355 -1647.2382 277.64754 -0.55603862 -5218.8062 -2220.7355 0 1106200 -2220.8303 -2220.8303 -52.715763 -11.577928 30.558597 -177.12796 -2220.8303 0 1106300 -2220.8368 -2220.8368 -4.8408679 -20.545449 17.969899 -11.947054 -2220.8368 0 1106400 -2220.8371 -2220.8371 18.556477 -8.5547879 13.894401 50.329817 -2220.8371 0 1106500 -2220.8372 -2220.8372 -2.4832553 1.5157951 -5.1848184 -3.7807426 -2220.8372 0 1106600 -2220.8372 -2220.8372 0.14657273 0.015940361 0.28100891 0.14276893 -2220.8372 0 1106700 -2220.8372 -2220.8372 0.06920443 0.02056317 0.09444823 0.092601889 -2220.8372 0 1106800 -2220.8372 -2220.8372 0.016957079 0.20160098 -0.19033029 0.039600553 -2220.8372 0 1106810 -2220.8372 -2220.8372 -0.17696395 -0.087666611 -0.19486775 -0.2483575 -2220.8372 0 Loop time of 2.45976 on 1 procs for 655 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 = -2220.73547263 -2220.83715487 -2220.83715487 Force two-norm initial, final = 17.5953 0.00122449 Force max component initial, final = 17.2667 0.000821706 Final line search alpha, max atom move = 1 0.000821706 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5089 | 1.5089 | 1.5089 | 0.0 | 61.35 Neigh | 0.62799 | 0.62799 | 0.62799 | 0.0 | 25.53 Comm | 0.11923 | 0.11923 | 0.11923 | 0.0 | 4.85 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.011209 | 0.011209 | 0.011209 | 0.0 | 0.46 Other | | 0.1922 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 356 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106810 -2222.0122 -2222.0122 -1902.1496 219.73459 4.1864038 -5930.3698 -2222.0122 0 1106900 -2222.143 -2222.143 402.8683 274.45251 636.00892 298.14348 -2222.143 0 1107000 -2222.1464 -2222.1464 8.3446675 11.346966 13.54426 0.14277617 -2222.1464 0 1107100 -2222.1464 -2222.1464 -25.89031 -40.947536 -20.163458 -16.559935 -2222.1464 0 1107200 -2222.1464 -2222.1464 10.970224 -0.75937544 16.355089 17.314959 -2222.1464 0 1107300 -2222.1465 -2222.1465 -0.54029765 -0.050658029 -3.0569847 1.4867498 -2222.1465 0 1107400 -2222.1465 -2222.1465 0.082042752 -0.75917789 4.1529533 -3.1476471 -2222.1465 0 1107500 -2222.1465 -2222.1465 0.01494063 -0.0023211998 -0.0054972107 0.0526403 -2222.1465 0 1107600 -2222.1465 -2222.1465 -0.035010675 -0.044843303 -0.041444216 -0.018744507 -2222.1465 0 1107621 -2222.1465 -2222.1465 -0.0075861205 -0.0085138087 0.00085761217 -0.015102165 -2222.1465 0 Loop time of 3.10302 on 1 procs for 811 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 = -2222.01218347 -2222.14645658 -2222.14645658 Force two-norm initial, final = 19.9789 6.41574e-05 Force max component initial, final = 19.6119 4.99439e-05 Final line search alpha, max atom move = 1 4.99439e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8031 | 1.8031 | 1.8031 | 0.0 | 58.11 Neigh | 0.85616 | 0.85616 | 0.85616 | 0.0 | 27.59 Comm | 0.19524 | 0.19524 | 0.19524 | 0.0 | 6.29 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.03 Other | | 0.2474 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 469 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107621 -2223.4837 -2223.4837 -2170.6862 82.412205 17.834705 -6612.3054 -2223.4837 0 1107700 -2223.6483 -2223.6483 -0.69862695 89.692863 -208.01727 116.22853 -2223.6483 0 1107800 -2223.6531 -2223.6531 -18.242513 -29.166216 -50.466703 24.90538 -2223.6531 0 1107900 -2223.6533 -2223.6533 -0.52579943 -1.5108326 4.9133148 -4.9798804 -2223.6533 0 1108000 -2223.6533 -2223.6533 1.4075429 4.7911895 1.2554142 -1.8239749 -2223.6533 0 1108100 -2223.6533 -2223.6533 0.66678963 0.11105988 1.832063 0.057246038 -2223.6533 0 1108200 -2223.6533 -2223.6533 -0.75995143 -1.5600397 -0.19572647 -0.52408811 -2223.6533 0 1108300 -2223.6533 -2223.6533 0.029484244 0.10857416 0.054825045 -0.074946472 -2223.6533 0 1108400 -2223.6533 -2223.6533 0.035454815 -0.028753318 0.03097385 0.10414391 -2223.6533 0 1108500 -2223.6533 -2223.6533 0.014890706 0.0022157328 -0.031008576 0.073464962 -2223.6533 0 1108526 -2223.6533 -2223.6533 0.0075507514 0.0056386259 0.022110155 -0.0050965272 -2223.6533 0 Loop time of 3.21587 on 1 procs for 905 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.4837315 -2223.65333642 -2223.65333642 Force two-norm initial, final = 22.2574 0.000123026 Force max component initial, final = 21.8556 7.30428e-05 Final line search alpha, max atom move = 1 7.30428e-05 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8548 | 1.8548 | 1.8548 | 0.0 | 57.68 Neigh | 0.92075 | 0.92075 | 0.92075 | 0.0 | 28.63 Comm | 0.15549 | 0.15549 | 0.15549 | 0.0 | 4.83 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.03 Other | | 0.2837 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 506 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108526 -2225.1371 -2225.1371 -2352.0869 -55.558936 84.901851 -7085.6038 -2225.1371 0 1108600 -2225.333 -2225.333 -24.991259 235.76315 -293.11641 -17.620516 -2225.333 0 1108700 -2225.3381 -2225.3381 -13.24836 -47.47856 0.39981421 7.3336665 -2225.3381 0 1108800 -2225.3381 -2225.3381 2.5581874 -7.8563395 -3.4395433 18.970445 -2225.3381 0 1108900 -2225.3381 -2225.3381 0.33717914 0.34985446 0.32743067 0.33425229 -2225.3381 0 1109000 -2225.3381 -2225.3381 0.017746576 0.06914292 -0.12172438 0.10582119 -2225.3381 0 1109073 -2225.3381 -2225.3381 0.15701786 0.16327621 0.34076666 -0.032989284 -2225.3381 0 Loop time of 2.26276 on 1 procs for 547 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 = -2225.13712143 -2225.33813997 -2225.33813997 Force two-norm initial, final = 23.8547 0.00127741 Force max component initial, final = 23.4064 0.00112506 Final line search alpha, max atom move = 1 0.00112506 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1881 | 1.1881 | 1.1881 | 0.0 | 52.51 Neigh | 0.78622 | 0.78622 | 0.78622 | 0.0 | 34.75 Comm | 0.12954 | 0.12954 | 0.12954 | 0.0 | 5.72 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.03 Other | | 0.1582 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 360 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109073 -2226.9296 -2226.9296 -2498.9989 -299.7133 173.20644 -7370.4898 -2226.9296 0 1109100 -2227.1264 -2227.1264 445.13887 1698.6059 604.33356 -967.52287 -2227.1264 0 1109200 -2227.1499 -2227.1499 67.785208 213.04408 7.9651376 -17.653589 -2227.1499 0 1109300 -2227.1529 -2227.1529 -25.639654 0.67961532 -80.847226 3.2486486 -2227.1529 0 1109400 -2227.153 -2227.153 2.4848873 0.79319037 2.5895605 4.071911 -2227.153 0 1109500 -2227.153 -2227.153 -4.0217349 -8.2840701 -1.0053803 -2.7757542 -2227.153 0 1109600 -2227.1531 -2227.1531 0.1966882 0.27465911 0.3876401 -0.072234624 -2227.1531 0 1109700 -2227.1531 -2227.1531 -0.029885918 -0.12134617 -0.14697324 0.17866165 -2227.1531 0 1109800 -2227.1531 -2227.1531 -0.55674393 -0.11457032 -0.75750222 -0.79815924 -2227.1531 0 1109900 -2227.1531 -2227.1531 0.066092488 0.152059 0.1790344 -0.13281594 -2227.1531 0 1110000 -2227.1531 -2227.1531 0.0049518435 -0.009786305 0.019612447 0.0050293882 -2227.1531 0 1110100 -2227.1531 -2227.1531 0.00040898446 0.00037169087 -6.0675301e-05 0.00091593782 -2227.1531 0 1110149 -2227.1531 -2227.1531 -5.6418092e-06 -4.1485734e-06 -1.7773782e-05 4.9969282e-06 -2227.1531 0 Loop time of 3.58596 on 1 procs for 1076 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 = -2226.92955351 -2227.15305643 -2227.15305643 Force two-norm initial, final = 24.8374 3.08352e-07 Force max component initial, final = 24.3326 6.09963e-08 Final line search alpha, max atom move = 1 6.09963e-08 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2713 | 2.2713 | 2.2713 | 0.0 | 63.34 Neigh | 0.88586 | 0.88586 | 0.88586 | 0.0 | 24.70 Comm | 0.11738 | 0.11738 | 0.11738 | 0.0 | 3.27 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.03 Other | | 0.3099 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 Neighbor list builds = 468 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110149 -2228.7789 -2228.7789 -2507.7911 -586.61042 341.26392 -7278.0269 -2228.7789 0 1110200 -2228.9858 -2228.9858 -210.74247 -638.57013 -153.32605 159.66877 -2228.9858 0 1110300 -2228.9997 -2228.9997 -372.99234 -447.30091 -300.84447 -370.83164 -2228.9997 0 1110400 -2229.0002 -2229.0002 14.314335 2.7261026 17.306928 22.909974 -2229.0002 0 1110500 -2229.0003 -2229.0003 2.5712075 4.0493938 -1.2442704 4.9084992 -2229.0003 0 1110600 -2229.0003 -2229.0003 -0.8802207 0.35360177 0.82754603 -3.8218099 -2229.0003 0 1110700 -2229.0003 -2229.0003 -0.6393874 -0.39840713 -0.41454674 -1.1052083 -2229.0003 0 1110800 -2229.0003 -2229.0003 0.10384913 -0.33111314 -0.018655659 0.6613162 -2229.0003 0 1110900 -2229.0003 -2229.0003 0.0035249004 0.01418468 0.0054623905 -0.0090723692 -2229.0003 0 1111000 -2229.0003 -2229.0003 0.002304867 0.0023166178 -0.0021709645 0.0067689476 -2229.0003 0 1111100 -2229.0003 -2229.0003 0.015130413 0.010732815 0.011518895 0.02313953 -2229.0003 0 1111200 -2229.0003 -2229.0003 0.00011094485 -0.00022175888 0.00031714463 0.0002374488 -2229.0003 0 1111300 -2229.0003 -2229.0003 -9.8282382e-05 -0.00010524639 -8.4262289e-05 -0.00010533846 -2229.0003 0 1111369 -2229.0003 -2229.0003 3.4469235e-08 4.066817e-08 1.6047055e-07 -9.7731017e-08 -2229.0003 0 Loop time of 4.19677 on 1 procs for 1220 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 = -2228.77891783 -2229.00027424 -2229.00027424 Force two-norm initial, final = 24.604 3.68538e-09 Force max component initial, final = 24.0121 8.84064e-10 Final line search alpha, max atom move = 1 8.84064e-10 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7583 | 2.7583 | 2.7583 | 0.0 | 65.72 Neigh | 0.87828 | 0.87828 | 0.87828 | 0.0 | 20.93 Comm | 0.17824 | 0.17824 | 0.17824 | 0.0 | 4.25 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 0.03 Other | | 0.3803 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 398 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111369 -2230.532 -2230.532 -2351.5332 -959.84331 566.46614 -6661.2223 -2230.532 0 1111400 -2230.6995 -2230.6995 703.46709 699.95076 992.16148 418.28904 -2230.6995 0 1111500 -2230.7187 -2230.7187 12.408172 71.287703 -26.52466 -7.5385272 -2230.7187 0 1111600 -2230.7196 -2230.7196 -57.140252 -45.94492 -46.54927 -78.926567 -2230.7196 0 1111700 -2230.7198 -2230.7198 0.31985585 1.9125274 -0.857355 -0.095604849 -2230.7198 0 1111800 -2230.7198 -2230.7198 -0.426105 -0.22001316 -0.30971584 -0.74858599 -2230.7198 0 1111900 -2230.7198 -2230.7198 -4.3292646 -2.6861668 -6.4467328 -3.8548941 -2230.7198 0 1112000 -2230.7198 -2230.7198 -2.2502179 5.3375714 -16.219854 4.1316292 -2230.7198 0 1112100 -2230.7198 -2230.7198 0.69542991 0.8040079 -0.64865381 1.9309356 -2230.7198 0 1112200 -2230.7198 -2230.7198 0.0076149477 0.0031084116 0.021839306 -0.002102874 -2230.7198 0 1112250 -2230.7198 -2230.7198 0.043812339 0.035944135 0.04946831 0.046024573 -2230.7198 0 Loop time of 3.23935 on 1 procs for 881 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.53199017 -2230.71981963 -2230.71981963 Force two-norm initial, final = 22.7245 0.000334639 Force max component initial, final = 21.9639 0.000163015 Final line search alpha, max atom move = 1 0.000163015 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.017 | 2.017 | 2.017 | 0.0 | 62.26 Neigh | 0.86568 | 0.86568 | 0.86568 | 0.0 | 26.72 Comm | 0.13429 | 0.13429 | 0.13429 | 0.0 | 4.15 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.03 Other | | 0.2212 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 514 Dangerous builds = 356 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112250 -2231.9832 -2231.9832 -1913.1334 -1331.5313 902.86024 -5310.7291 -2231.9832 0 1112300 -2232.0958 -2232.0958 110.88999 -169.86675 240.65941 261.8773 -2232.0958 0 1112400 -2232.1026 -2232.1026 5.6743154 24.974558 7.1768438 -15.128456 -2232.1026 0 1112500 -2232.1027 -2232.1027 -4.5873199 -5.4950704 -2.3051091 -5.9617801 -2232.1027 0 1112600 -2232.1027 -2232.1027 0.80791522 0.5908703 0.34549526 1.4873801 -2232.1027 0 1112700 -2232.1028 -2232.1028 1.1491255 0.87751497 1.5086901 1.0611713 -2232.1028 0 1112800 -2232.1028 -2232.1028 -0.50256145 -0.42685924 0.18810532 -1.2689304 -2232.1028 0 1112871 -2232.1028 -2232.1028 -0.0033790526 0.0030557392 0.043733461 -0.056926358 -2232.1028 0 Loop time of 2.47048 on 1 procs for 621 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 = -2231.98317981 -2232.10275307 -2232.10275307 Force two-norm initial, final = 18.6531 0.000299103 Force max component initial, final = 17.5016 0.000187622 Final line search alpha, max atom move = 1 0.000187622 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4319 | 1.4319 | 1.4319 | 0.0 | 57.96 Neigh | 0.70788 | 0.70788 | 0.70788 | 0.0 | 28.65 Comm | 0.13004 | 0.13004 | 0.13004 | 0.0 | 5.26 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.03 Other | | 0.1998 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 386 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112871 -2232.9102 -2232.9102 -1299.9806 -1743.9343 1247.5824 -3403.5901 -2232.9102 0 1112900 -2232.9529 -2232.9529 34.399386 166.02087 -165.56114 102.73843 -2232.9529 0 1113000 -2232.9568 -2232.9568 0.56242572 -10.81449 6.7745398 5.7272275 -2232.9568 0 1113100 -2232.9571 -2232.9571 7.8733842 0.69182137 23.187792 -0.25946071 -2232.9571 0 1113200 -2232.9571 -2232.9571 -0.3865186 -0.88065574 -0.2996241 0.020724045 -2232.9571 0 1113300 -2232.9571 -2232.9571 -1.996218 -1.3831725 -3.4019502 -1.2035314 -2232.9571 0 1113400 -2232.9571 -2232.9571 -0.10741929 0.13807891 -0.3179795 -0.14235729 -2232.9571 0 1113455 -2232.9571 -2232.9571 -0.10062002 -0.12438501 0.067138731 -0.24461377 -2232.9571 0 Loop time of 2.30973 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 = -2232.91023131 -2232.9570801 -2232.9570801 Force two-norm initial, final = 13.4538 0.00123027 Force max component initial, final = 11.212 0.000805852 Final line search alpha, max atom move = 1 0.000805852 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4276 | 1.4276 | 1.4276 | 0.0 | 61.81 Neigh | 0.65561 | 0.65561 | 0.65561 | 0.0 | 28.38 Comm | 0.093747 | 0.093747 | 0.093747 | 0.0 | 4.06 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.03 Other | | 0.132 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 332 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113455 -2233.1968 -2233.1968 -367.69322 -1790.6745 1636.7092 -949.11446 -2233.1968 0 1113500 -2233.2015 -2233.2015 41.53228 86.871711 -4.043876 41.769003 -2233.2015 0 1113600 -2233.2018 -2233.2018 -5.9837505 -0.7472385 -1.4988583 -15.705155 -2233.2018 0 1113690 -2233.2018 -2233.2018 -0.091129287 -0.064345143 -0.072950131 -0.13609259 -2233.2018 0 Loop time of 1.00667 on 1 procs for 235 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 = -2233.19680761 -2233.20175505 -2233.20175505 Force two-norm initial, final = 8.60532 0.000850108 Force max component initial, final = 5.89727 0.000448205 Final line search alpha, max atom move = 1 0.000448205 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46301 | 0.46301 | 0.46301 | 0.0 | 45.99 Neigh | 0.43154 | 0.43154 | 0.43154 | 0.0 | 42.87 Comm | 0.063318 | 0.063318 | 0.063318 | 0.0 | 6.29 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.03 Other | | 0.04848 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 177 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113690 -2232.9087 -2232.9087 431.19311 -1751.5191 1854.9641 1190.1343 -2232.9087 0 1113700 -2232.9139 -2232.9139 -40.289046 -55.33464 -10.631716 -54.900781 -2232.9139 0 1113800 -2232.9156 -2232.9156 39.840545 37.481176 55.895012 26.145447 -2232.9156 0 1113900 -2232.9156 -2232.9156 -1.2869769 -1.9660445 -0.95844312 -0.93644304 -2232.9156 0 1114000 -2232.9156 -2232.9156 -0.14948924 -0.22678387 -0.27295186 0.051268004 -2232.9156 0 1114100 -2232.9156 -2232.9156 -0.13124113 -0.078870375 -0.094461734 -0.22039128 -2232.9156 0 1114160 -2232.9156 -2232.9156 0.0070927396 0.017826157 -0.0016899311 0.0051419935 -2232.9156 0 Loop time of 1.41573 on 1 procs for 470 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 = -2232.90872125 -2232.915593 -2232.915593 Force two-norm initial, final = 9.30881 9.12019e-05 Force max component initial, final = 6.10857 5.87234e-05 Final line search alpha, max atom move = 1 5.87234e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94475 | 0.94475 | 0.94475 | 0.0 | 66.73 Neigh | 0.28606 | 0.28606 | 0.28606 | 0.0 | 20.21 Comm | 0.075504 | 0.075504 | 0.075504 | 0.0 | 5.33 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.04 Other | | 0.1088 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 221 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114160 -2232.2568 -2232.2568 1026.7186 -1547.8205 1933.9301 2694.0463 -2232.2568 0 1114200 -2232.2829 -2232.2829 -5.8844509 -29.612317 -31.861945 43.82091 -2232.2829 0 1114300 -2232.2842 -2232.2842 -9.5750502 74.032806 -92.823014 -9.9349424 -2232.2842 0 1114400 -2232.2844 -2232.2844 7.1461732 2.7494921 17.695563 0.99346444 -2232.2844 0 1114500 -2232.2844 -2232.2844 -4.3444097 -8.9730546 -4.5242721 0.46409755 -2232.2844 0 1114600 -2232.2844 -2232.2844 -1.8480958 -4.1588378 -0.2552364 -1.1302131 -2232.2844 0 1114700 -2232.2844 -2232.2844 0.46790959 0.94752538 -0.13947711 0.59568048 -2232.2844 0 1114800 -2232.2844 -2232.2844 -0.016397031 0.034096022 -0.16009484 0.076807724 -2232.2844 0 1114823 -2232.2844 -2232.2844 0.059672151 -0.063380014 0.16608691 0.076309555 -2232.2844 0 Loop time of 2.09926 on 1 procs for 663 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.25676335 -2232.28438261 -2232.28438261 Force two-norm initial, final = 12.1989 0.000647572 Force max component initial, final = 8.87244 0.000546982 Final line search alpha, max atom move = 1 0.000546982 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3208 | 1.3208 | 1.3208 | 0.0 | 62.92 Neigh | 0.51579 | 0.51579 | 0.51579 | 0.0 | 24.57 Comm | 0.11936 | 0.11936 | 0.11936 | 0.0 | 5.69 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.04 Other | | 0.1424 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 352 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114823 -2231.4627 -2231.4627 1261.4293 -1310.5664 1733.9119 3360.9424 -2231.4627 0 1114900 -2231.5029 -2231.5029 1.3956441 74.046526 -96.31318 26.453586 -2231.5029 0 1115000 -2231.5041 -2231.5041 -2.3490533 -4.8554859 -26.391314 24.199641 -2231.5041 0 1115100 -2231.5041 -2231.5041 1.9978302 0.55781205 6.4824256 -1.046747 -2231.5041 0 1115200 -2231.5041 -2231.5041 3.9244454 4.0538117 3.0716706 4.6478539 -2231.5041 0 1115300 -2231.5041 -2231.5041 -0.091847599 0.14691311 -0.46474044 0.042284537 -2231.5041 0 1115400 -2231.5041 -2231.5041 0.037632851 0.10980533 -0.01274731 0.015840536 -2231.5041 0 1115500 -2231.5041 -2231.5041 0.021548839 -0.13678745 0.1147913 0.086642663 -2231.5041 0 1115600 -2231.5041 -2231.5041 -0.0036166631 -0.0030821614 -0.0067877694 -0.00098005859 -2231.5041 0 1115700 -2231.5041 -2231.5041 -0.0028270801 0.0028141387 -0.0066786314 -0.0046167475 -2231.5041 0 1115800 -2231.5041 -2231.5041 -0.00047972859 -0.00049458355 -0.00034354858 -0.00060105363 -2231.5041 0 1115900 -2231.5041 -2231.5041 -4.9398824e-06 -4.6410467e-06 -4.8882268e-06 -5.2903737e-06 -2231.5041 0 1115935 -2231.5041 -2231.5041 8.9025098e-07 9.7573137e-06 -1.2402736e-05 5.3161757e-06 -2231.5041 0 Loop time of 3.12123 on 1 procs for 1112 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 = -2231.46268419 -2231.50408929 -2231.50408929 Force two-norm initial, final = 13.3915 5.50296e-08 Force max component initial, final = 11.0709 4.08587e-08 Final line search alpha, max atom move = 1 4.08587e-08 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2676 | 2.2676 | 2.2676 | 0.0 | 72.65 Neigh | 0.44115 | 0.44115 | 0.44115 | 0.0 | 14.13 Comm | 0.15224 | 0.15224 | 0.15224 | 0.0 | 4.88 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.04 Other | | 0.2586 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 296 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115935 -2230.6807 -2230.6807 1276.7727 -1081.106 1482.0835 3429.3406 -2230.6807 0 1116000 -2230.7205 -2230.7205 -41.381369 271.49153 -287.72195 -107.91368 -2230.7205 0 1116100 -2230.722 -2230.722 19.000719 25.589646 13.129611 18.2829 -2230.722 0 1116200 -2230.722 -2230.722 -0.62459246 -1.6451791 -0.92472169 0.6961234 -2230.722 0 1116300 -2230.722 -2230.722 5.5737972 6.87882 3.1125332 6.7300384 -2230.722 0 1116305 -2230.722 -2230.722 0.17665119 0.0014931524 0.40639291 0.12206752 -2230.722 0 Loop time of 1.05345 on 1 procs for 370 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 = -2230.68067001 -2230.72204657 -2230.72204657 Force two-norm initial, final = 13.0293 0.00156324 Force max component initial, final = 11.2988 0.00133917 Final line search alpha, max atom move = 1 0.00133917 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57523 | 0.57523 | 0.57523 | 0.0 | 54.60 Neigh | 0.37196 | 0.37196 | 0.37196 | 0.0 | 35.31 Comm | 0.04125 | 0.04125 | 0.04125 | 0.0 | 3.92 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.04 Other | | 0.06445 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 264 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116305 -2230.0016 -2230.0016 1136.323 -816.68669 1210.7178 3014.938 -2230.0016 0 1116400 -2230.0331 -2230.0331 5.3414838 62.786192 -58.027866 11.266126 -2230.0331 0 1116500 -2230.0337 -2230.0337 -7.7515022 -20.231959 0.060238746 -3.0827859 -2230.0337 0 1116600 -2230.0337 -2230.0337 -5.6555908 -7.5442849 -5.354247 -4.0682407 -2230.0337 0 1116700 -2230.0337 -2230.0337 -0.12768804 -0.2956676 0.19418972 -0.28158623 -2230.0337 0 1116800 -2230.0337 -2230.0337 -0.19340191 -0.21619575 -0.15860533 -0.20540465 -2230.0337 0 1116876 -2230.0337 -2230.0337 0.00091941666 -0.12374878 0.019525409 0.10698162 -2230.0337 0 Loop time of 1.60478 on 1 procs for 571 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.00160991 -2230.03373134 -2230.03373134 Force two-norm initial, final = 11.2332 0.000619089 Force max component initial, final = 9.93582 0.000407943 Final line search alpha, max atom move = 1 0.000407943 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 62.40 Neigh | 0.4131 | 0.4131 | 0.4131 | 0.0 | 25.74 Comm | 0.053519 | 0.053519 | 0.053519 | 0.0 | 3.33 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.04 Other | | 0.1359 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 322 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116876 -2229.4736 -2229.4736 868.91709 -603.10635 867.95148 2341.9061 -2229.4736 0 1116900 -2229.4909 -2229.4909 -42.551169 -13.600996 -9.5981016 -104.45441 -2229.4909 0 1117000 -2229.4932 -2229.4932 4.0080283 14.538182 -17.289087 14.77499 -2229.4932 0 1117100 -2229.4933 -2229.4933 5.7465501 7.1467997 15.532769 -5.439919 -2229.4933 0 1117200 -2229.4933 -2229.4933 0.83811544 0.16156261 1.1194468 1.2333369 -2229.4933 0 1117300 -2229.4933 -2229.4933 0.38431292 0.87385191 -0.031492822 0.31057966 -2229.4933 0 1117400 -2229.4933 -2229.4933 -0.055109913 -0.33932253 -0.18288995 0.35688274 -2229.4933 0 1117500 -2229.4933 -2229.4933 -0.00090595282 -0.0049339871 0.012248169 -0.01003204 -2229.4933 0 1117570 -2229.4933 -2229.4933 0.00062295107 0.0010109498 -0.0018930868 0.0027509902 -2229.4933 0 Loop time of 1.47751 on 1 procs for 694 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 = -2229.47363411 -2229.49327449 -2229.49327449 Force two-norm initial, final = 8.62176 1.22653e-05 Force max component initial, final = 7.7195 9.06769e-06 Final line search alpha, max atom move = 1 9.06769e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91043 | 0.91043 | 0.91043 | 0.0 | 61.62 Neigh | 0.3913 | 0.3913 | 0.3913 | 0.0 | 26.48 Comm | 0.058818 | 0.058818 | 0.058818 | 0.0 | 3.98 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.05 Other | | 0.116 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 310 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117570 -2229.1227 -2229.1227 601.72432 -360.46892 582.53887 1583.103 -2229.1227 0 1117600 -2229.1307 -2229.1307 -34.48803 -68.1903 -30.845845 -4.4279461 -2229.1307 0 1117700 -2229.1316 -2229.1316 -18.308084 -14.398836 -23.067744 -17.457671 -2229.1316 0 1117800 -2229.1316 -2229.1316 -4.2625985 -10.646252 -2.8273776 0.68583464 -2229.1316 0 1117900 -2229.1316 -2229.1316 -0.096111939 -0.19166042 -0.067661971 -0.029013424 -2229.1316 0 1118000 -2229.1316 -2229.1316 -0.75024625 0.24103906 -0.9929193 -1.4988585 -2229.1316 0 1118100 -2229.1316 -2229.1316 0.2442812 0.55909551 0.15497676 0.018771328 -2229.1316 0 1118200 -2229.1316 -2229.1316 -0.040634515 0.02003744 -0.045161093 -0.096779892 -2229.1316 0 1118300 -2229.1316 -2229.1316 0.099650927 0.12726481 0.073048263 0.098639708 -2229.1316 0 1118400 -2229.1316 -2229.1316 0.00066472397 -0.023788387 -0.0085823639 0.034364923 -2229.1316 0 1118444 -2229.1316 -2229.1316 0.022069813 0.025116077 0.024101247 0.016992117 -2229.1316 0 Loop time of 1.78374 on 1 procs for 874 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 = -2229.12270471 -2229.13164235 -2229.13164235 Force two-norm initial, final = 5.78792 0.000130712 Force max component initial, final = 5.21918 8.28154e-05 Final line search alpha, max atom move = 1 8.28154e-05 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2164 | 1.2164 | 1.2164 | 0.0 | 68.19 Neigh | 0.33967 | 0.33967 | 0.33967 | 0.0 | 19.04 Comm | 0.068695 | 0.068695 | 0.068695 | 0.0 | 3.85 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.06 Other | | 0.1577 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 270 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118444 -2228.9623 -2228.9623 274.7114 -189.77851 270.28005 743.63267 -2228.9623 0 1118500 -2228.9642 -2228.9642 12.20162 -29.934762 90.051811 -23.512188 -2228.9642 0 1118600 -2228.9643 -2228.9643 -2.6661189 -0.21616517 -5.1134222 -2.6687694 -2228.9643 0 1118700 -2228.9643 -2228.9643 0.14752715 0.45585484 0.075071348 -0.088344751 -2228.9643 0 1118800 -2228.9643 -2228.9643 -0.080114685 -0.18049652 -0.75541003 0.6955625 -2228.9643 0 1118900 -2228.9643 -2228.9643 0.0035321844 -0.02035153 0.0075829332 0.02336515 -2228.9643 0 1118994 -2228.9643 -2228.9643 -0.038206786 -0.056598848 -0.030511604 -0.027509907 -2228.9643 0 Loop time of 1.5437 on 1 procs for 550 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 = -2228.96232362 -2228.96429433 -2228.96429433 Force two-norm initial, final = 2.72919 0.000233482 Force max component initial, final = 2.4519 0.000186631 Final line search alpha, max atom move = 1 0.000186631 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95296 | 0.95296 | 0.95296 | 0.0 | 61.73 Neigh | 0.37471 | 0.37471 | 0.37471 | 0.0 | 24.27 Comm | 0.06777 | 0.06777 | 0.06777 | 0.0 | 4.39 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.05 Other | | 0.1474 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 188 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118994 -2228.9945 -2228.9945 -54.288441 7.4020781 -45.417971 -124.84943 -2228.9945 0 1119000 -2228.9945 -2228.9945 -15.85645 -21.521789 -30.000223 3.9526624 -2228.9945 0 1119100 -2228.9945 -2228.9945 -12.202074 3.9569253 -12.902598 -27.660548 -2228.9945 0 1119200 -2228.9945 -2228.9945 -0.18344082 0.29053633 -0.91380421 0.072945421 -2228.9945 0 1119300 -2228.9945 -2228.9945 -0.11924523 0.12952085 -0.1198436 -0.36741295 -2228.9945 0 1119400 -2228.9945 -2228.9945 -0.022412895 -0.02426629 0.053308482 -0.096280877 -2228.9945 0 1119478 -2228.9945 -2228.9945 -0.00091202503 0.021932327 -0.029679038 0.0050106354 -2228.9945 0 Loop time of 1.29006 on 1 procs for 484 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 = -2228.99447006 -2228.99452152 -2228.99452152 Force two-norm initial, final = 0.445638 0.000139131 Force max component initial, final = 0.411676 9.78621e-05 Final line search alpha, max atom move = 1 9.78621e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88325 | 0.88325 | 0.88325 | 0.0 | 68.47 Neigh | 0.17631 | 0.17631 | 0.17631 | 0.0 | 13.67 Comm | 0.085994 | 0.085994 | 0.085994 | 0.0 | 6.67 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.05 Other | | 0.1437 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 142 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119478 -2229.219 -2229.219 -363.82149 204.42139 -332.69074 -963.1951 -2229.219 0 1119500 -2229.2218 -2229.2218 -4.9686088 -2.7168911 -23.304894 11.115959 -2229.2218 0 1119600 -2229.2223 -2229.2223 9.2652979 20.251179 5.1713711 2.3733435 -2229.2223 0 1119700 -2229.2223 -2229.2223 -1.1212207 -2.5041737 1.3489703 -2.2084587 -2229.2223 0 1119800 -2229.2223 -2229.2223 0.33250534 -0.89731428 -0.26904227 2.1638726 -2229.2223 0 1119900 -2229.2223 -2229.2223 0.22553704 0.88003305 0.16399811 -0.36742004 -2229.2223 0 1120000 -2229.2223 -2229.2223 0.21426486 0.80321104 -0.16276151 0.002345037 -2229.2223 0 1120058 -2229.2223 -2229.2223 0.0090820263 0.063836877 -0.04464861 0.0080578118 -2229.2223 0 Loop time of 1.71411 on 1 procs for 580 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 = -2229.21895531 -2229.22230499 -2229.22230499 Force two-norm initial, final = 3.48613 0.000294526 Force max component initial, final = 3.17599 0.000210473 Final line search alpha, max atom move = 1 0.000210473 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0957 | 1.0957 | 1.0957 | 0.0 | 63.92 Neigh | 0.40834 | 0.40834 | 0.40834 | 0.0 | 23.82 Comm | 0.068158 | 0.068158 | 0.068158 | 0.0 | 3.98 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.05 Other | | 0.1409 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 226 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120058 -2229.6294 -2229.6294 -609.39642 474.32912 -604.30234 -1698.216 -2229.6294 0 1120100 -2229.6394 -2229.6394 95.410849 221.66426 94.267343 -29.699062 -2229.6394 0 1120200 -2229.6404 -2229.6404 -34.257301 -89.805352 -20.531958 7.5654064 -2229.6404 0 1120300 -2229.6404 -2229.6404 0.77179313 1.0187945 0.41567684 0.88090807 -2229.6404 0 1120400 -2229.6404 -2229.6404 -0.063366349 0.19750324 -0.038283532 -0.34931876 -2229.6404 0 1120500 -2229.6404 -2229.6404 0.27221182 0.50338041 0.17962027 0.13363478 -2229.6404 0 1120600 -2229.6404 -2229.6404 0.12657648 0.10656824 0.084132243 0.18902897 -2229.6404 0 1120648 -2229.6404 -2229.6404 -0.15194353 0.0070851645 -0.35001279 -0.11290297 -2229.6404 0 Loop time of 1.99874 on 1 procs for 590 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 = -2229.62937608 -2229.64040523 -2229.64040523 Force two-norm initial, final = 6.25391 0.00135859 Force max component initial, final = 5.59919 0.00115391 Final line search alpha, max atom move = 1 0.00115391 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3243 | 1.3243 | 1.3243 | 0.0 | 66.25 Neigh | 0.41722 | 0.41722 | 0.41722 | 0.0 | 20.87 Comm | 0.087113 | 0.087113 | 0.087113 | 0.0 | 4.36 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.03 Other | | 0.1693 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 281 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120648 -2230.2096 -2230.2096 -896.02472 598.40767 -889.13029 -2397.3515 -2230.2096 0 1120700 -2230.2304 -2230.2304 -89.373018 -125.41907 37.901524 -180.60151 -2230.2304 0 1120800 -2230.2316 -2230.2316 -2.5602219 -1.1865995 2.3571588 -8.8512248 -2230.2316 0 1120900 -2230.2317 -2230.2317 -3.5694244 0.042882224 -16.15181 5.4006546 -2230.2317 0 1121000 -2230.2317 -2230.2317 0.46444604 0.20573503 0.052685538 1.1349176 -2230.2317 0 1121100 -2230.2317 -2230.2317 0.23772543 0.15789185 0.23069135 0.32459308 -2230.2317 0 1121176 -2230.2317 -2230.2317 0.019401349 0.0022759942 0.023363049 0.032565004 -2230.2317 0 Loop time of 1.19539 on 1 procs for 528 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 = -2230.20959432 -2230.23166583 -2230.23166583 Force two-norm initial, final = 8.80849 0.000137827 Force max component initial, final = 7.9033 0.000107359 Final line search alpha, max atom move = 1 0.000107359 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76518 | 0.76518 | 0.76518 | 0.0 | 64.01 Neigh | 0.30042 | 0.30042 | 0.30042 | 0.0 | 25.13 Comm | 0.045879 | 0.045879 | 0.045879 | 0.0 | 3.84 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.05 Other | | 0.08323 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48504 ave 48504 max 48504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48504 Ave neighs/atom = 418.138 Neighbor list builds = 308 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121176 -2230.9262 -2230.9262 -1067.3513 825.97618 -1147.7974 -2880.2326 -2230.9262 0 1121200 -2230.9549 -2230.9549 -472.58149 -452.63154 -60.353727 -904.7592 -2230.9549 0 1121300 -2230.9591 -2230.9591 -0.72908656 2.9637101 -0.62353625 -4.5274335 -2230.9591 0 1121400 -2230.9592 -2230.9592 20.543439 43.715024 4.283747 13.631546 -2230.9592 0 1121500 -2230.9592 -2230.9592 -6.5947493 -11.839911 -1.9213084 -6.0230288 -2230.9592 0 1121600 -2230.9592 -2230.9592 -0.25687521 -0.27434432 -0.20192289 -0.29435844 -2230.9592 0 1121700 -2230.9592 -2230.9592 0.12117122 0.3396699 -0.37824357 0.40208734 -2230.9592 0 1121800 -2230.9592 -2230.9592 -0.16000278 -0.094258387 -0.21931363 -0.16643631 -2230.9592 0 1121900 -2230.9592 -2230.9592 -0.0024433661 0.022009875 -0.089581648 0.060241675 -2230.9592 0 1122000 -2230.9592 -2230.9592 -0.20914555 -0.19286298 -0.33492617 -0.099647506 -2230.9592 0 1122100 -2230.9592 -2230.9592 -0.066271873 -0.057969216 -0.10339067 -0.03745573 -2230.9592 0 1122200 -2230.9592 -2230.9592 -0.034289288 -0.062541485 -0.030326885 -0.0099994942 -2230.9592 0 1122269 -2230.9592 -2230.9592 -0.0042133425 0.084261404 -0.013619308 -0.083282124 -2230.9592 0 Loop time of 2.68034 on 1 procs for 1093 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 = -2230.92621164 -2230.95916416 -2230.95916416 Force two-norm initial, final = 10.76 0.000398581 Force max component initial, final = 9.49343 0.000277641 Final line search alpha, max atom move = 1 0.000277641 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.804 | 1.804 | 1.804 | 0.0 | 67.30 Neigh | 0.58083 | 0.58083 | 0.58083 | 0.0 | 21.67 Comm | 0.1059 | 0.1059 | 0.1059 | 0.0 | 3.95 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.05 Other | | 0.1881 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 266 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122269 -2231.7185 -2231.7185 -1179.6799 1037.5552 -1399.4771 -3177.1177 -2231.7185 0 1122300 -2231.7549 -2231.7549 220.53481 83.770529 161.88006 415.95383 -2231.7549 0 1122400 -2231.7582 -2231.7582 -4.8344883 332.58137 -212.7705 -134.31434 -2231.7582 0 1122500 -2231.7584 -2231.7584 -6.4812926 -12.953662 -13.730384 7.2401686 -2231.7584 0 1122600 -2231.7584 -2231.7584 1.4747638 6.0479294 -4.7224762 3.0988382 -2231.7584 0 1122700 -2231.7585 -2231.7585 -0.11287217 0.016291132 -0.20840531 -0.14650233 -2231.7585 0 1122739 -2231.7585 -2231.7585 -0.063270575 -0.03265251 -0.059272085 -0.09788713 -2231.7585 0 Loop time of 1.21116 on 1 procs for 470 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 = -2231.71850024 -2231.7584534 -2231.7584534 Force two-norm initial, final = 12.1354 0.000623587 Force max component initial, final = 10.4697 0.000322589 Final line search alpha, max atom move = 1 0.000322589 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64147 | 0.64147 | 0.64147 | 0.0 | 52.96 Neigh | 0.40974 | 0.40974 | 0.40974 | 0.0 | 33.83 Comm | 0.08803 | 0.08803 | 0.08803 | 0.0 | 7.27 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.04 Other | | 0.07127 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 346 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122739 -2232.4849 -2232.4849 -1101.4844 1274.1956 -1616.161 -2962.4879 -2232.4849 0 1122800 -2232.5184 -2232.5184 -34.958022 -138.63106 11.357468 22.399527 -2232.5184 0 1122900 -2232.5211 -2232.5211 -2.0932462 -9.0930971 17.048878 -14.23552 -2232.5211 0 1123000 -2232.5212 -2232.5212 18.864044 39.696557 8.9581066 7.9374692 -2232.5212 0 1123100 -2232.5212 -2232.5212 -0.57509227 -1.7663675 -1.5862026 1.6272933 -2232.5212 0 1123200 -2232.5212 -2232.5212 -0.20864059 -0.11969314 0.34096069 -0.84718932 -2232.5212 0 1123300 -2232.5212 -2232.5212 -0.012725289 -0.015295134 -0.02475704 0.0018763059 -2232.5212 0 1123334 -2232.5212 -2232.5212 -0.01663976 0.16795391 -0.14481098 -0.073062205 -2232.5212 0 Loop time of 2.04885 on 1 procs for 595 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 = -2232.4848878 -2232.52118992 -2232.52118992 Force two-norm initial, final = 12.0624 0.000771364 Force max component initial, final = 9.76003 0.000553097 Final line search alpha, max atom move = 1 0.000553097 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2599 | 1.2599 | 1.2599 | 0.0 | 61.49 Neigh | 0.50779 | 0.50779 | 0.50779 | 0.0 | 24.78 Comm | 0.11532 | 0.11532 | 0.11532 | 0.0 | 5.63 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.03 Other | | 0.165 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48560 ave 48560 max 48560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48560 Ave neighs/atom = 418.621 Neighbor list builds = 340 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123334 -2233.0617 -2233.0617 -811.99753 1515.267 -1757.6861 -2193.5735 -2233.0617 0 1123400 -2233.0816 -2233.0816 65.701739 83.987747 13.868115 99.249357 -2233.0816 0 1123500 -2233.0824 -2233.0824 -2.5466164 -4.2690109 2.2742473 -5.6450855 -2233.0824 0 1123600 -2233.0824 -2233.0824 -3.4792683 0.75581422 -2.7142283 -8.4793907 -2233.0824 0 1123700 -2233.0824 -2233.0824 -3.70275 -2.7515011 -10.25199 1.8952415 -2233.0824 0 1123800 -2233.0824 -2233.0824 0.091077498 0.13642005 0.066567326 0.070245118 -2233.0824 0 1123900 -2233.0824 -2233.0824 -0.078988028 -0.18216626 -0.59749943 0.54270161 -2233.0824 0 1123953 -2233.0824 -2233.0824 -0.32022293 -0.18061542 -0.48451334 -0.29554003 -2233.0824 0 Loop time of 2.12657 on 1 procs for 619 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.06174751 -2233.08241638 -2233.08241638 Force two-norm initial, final = 10.6306 0.00220739 Force max component initial, final = 7.22523 0.00159597 Final line search alpha, max atom move = 1 0.00159597 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2573 | 1.2573 | 1.2573 | 0.0 | 59.13 Neigh | 0.6981 | 0.6981 | 0.6981 | 0.0 | 32.83 Comm | 0.06822 | 0.06822 | 0.06822 | 0.0 | 3.21 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.03 Other | | 0.1021 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48600 ave 48600 max 48600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48600 Ave neighs/atom = 418.966 Neighbor list builds = 348 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123953 -2233.24 -2233.24 -229.46075 1737.6766 -1775.9257 -650.13311 -2233.24 0 1124000 -2233.243 -2233.243 10.377734 3.9852118 -31.988305 59.136294 -2233.243 0 1124100 -2233.2431 -2233.2431 -14.218604 1.038984 -10.650734 -33.044063 -2233.2431 0 1124200 -2233.2431 -2233.2431 -3.1298939 -3.6772337 3.0770424 -8.7894905 -2233.2431 0 1124300 -2233.2431 -2233.2431 0.45378035 -0.28437347 0.92434766 0.72136687 -2233.2431 0 1124400 -2233.2431 -2233.2431 0.022267511 -0.039584586 -0.23644933 0.34283645 -2233.2431 0 1124500 -2233.2431 -2233.2431 0.057271205 0.0067888494 0.13867527 0.026349492 -2233.2431 0 1124600 -2233.2431 -2233.2431 0.060272272 0.032975679 0.14814238 -0.00030123943 -2233.2431 0 1124700 -2233.2431 -2233.2431 -0.0034552782 -0.0070619351 -0.0038137816 0.00050988227 -2233.2431 0 1124800 -2233.2431 -2233.2431 0.00029177669 0.00040559342 -0.00017221778 0.00064195444 -2233.2431 0 1124889 -2233.2431 -2233.2431 -1.3814808e-05 -1.9159827e-05 -9.850778e-06 -1.2433818e-05 -2233.2431 0 Loop time of 1.66463 on 1 procs for 936 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 = -2233.23996809 -2233.24313373 -2233.24313373 Force two-norm initial, final = 8.47061 8.22214e-08 Force max component initial, final = 5.84866 6.30798e-08 Final line search alpha, max atom move = 1 6.30798e-08 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1931 | 1.1931 | 1.1931 | 0.0 | 71.67 Neigh | 0.26187 | 0.26187 | 0.26187 | 0.0 | 15.73 Comm | 0.060203 | 0.060203 | 0.060203 | 0.0 | 3.62 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.06 Other | | 0.1483 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48598 ave 48598 max 48598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48598 Ave neighs/atom = 418.948 Neighbor list builds = 238 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124889 -2232.825 -2232.825 630.96763 1861.0614 -1632.836 1664.6775 -2232.825 0 1124900 -2232.8346 -2232.8346 -131.80489 12.776183 -383.90193 -24.288921 -2232.8346 0 1125000 -2232.8366 -2232.8366 -7.0227221 -9.6129602 10.1215 -21.576706 -2232.8366 0 1125100 -2232.8368 -2232.8368 -11.178848 4.9754723 -18.452054 -20.059962 -2232.8368 0 1125200 -2232.8368 -2232.8368 -0.023272092 -0.0024248208 -0.11440064 0.047009184 -2232.8368 0 1125300 -2232.8368 -2232.8368 0.51831883 2.5458062 -1.0548869 0.064037138 -2232.8368 0 1125321 -2232.8368 -2232.8368 -0.029958979 0.010843912 -0.072779165 -0.027941685 -2232.8368 0 Loop time of 1.38773 on 1 procs for 432 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.8250285 -2232.83678413 -2232.83678413 Force two-norm initial, final = 9.89522 0.000343605 Force max component initial, final = 6.12877 0.00023976 Final line search alpha, max atom move = 1 0.00023976 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79556 | 0.79556 | 0.79556 | 0.0 | 57.33 Neigh | 0.39157 | 0.39157 | 0.39157 | 0.0 | 28.22 Comm | 0.093527 | 0.093527 | 0.093527 | 0.0 | 6.74 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.03 Other | | 0.1065 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 283 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125321 -2231.7533 -2231.7533 1609.0061 1786.5283 -1351.936 4392.4259 -2231.7533 0 1125400 -2231.82 -2231.82 -39.248146 89.128381 6.6135592 -213.48638 -2231.82 0 1125500 -2231.8228 -2231.8228 -10.169022 -25.652185 14.188302 -19.043182 -2231.8228 0 1125600 -2231.8229 -2231.8229 -1.8414243 -0.36347644 -5.007282 -0.15351438 -2231.8229 0 1125700 -2231.8229 -2231.8229 0.80370255 4.4668145 2.4963419 -4.5520487 -2231.8229 0 1125800 -2231.8229 -2231.8229 0.043549505 0.24508017 -0.29380963 0.17937797 -2231.8229 0 1125900 -2231.8229 -2231.8229 0.077849213 0.01160388 0.15412074 0.06782302 -2231.8229 0 1126000 -2231.8229 -2231.8229 0.30020523 0.23678712 0.064494565 0.599334 -2231.8229 0 1126100 -2231.8229 -2231.8229 0.066097083 0.10348106 0.065630163 0.029180024 -2231.8229 0 1126200 -2231.8229 -2231.8229 -0.0013913741 -0.035383455 0.063967524 -0.032758192 -2231.8229 0 1126218 -2231.8229 -2231.8229 -0.013136794 0.033597369 -0.0053030702 -0.067704682 -2231.8229 0 Loop time of 2.29926 on 1 procs for 897 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 = -2231.75334353 -2231.82288475 -2231.82288475 Force two-norm initial, final = 16.5323 0.000322934 Force max component initial, final = 14.4666 0.000222968 Final line search alpha, max atom move = 1 0.000222968 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4884 | 1.4884 | 1.4884 | 0.0 | 64.73 Neigh | 0.52723 | 0.52723 | 0.52723 | 0.0 | 22.93 Comm | 0.081935 | 0.081935 | 0.081935 | 0.0 | 3.56 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.04 Other | | 0.2005 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 358 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126218 -2230.1615 -2230.1615 2498.6876 1536.4022 -981.43817 6941.0988 -2230.1615 0 1126300 -2230.3164 -2230.3164 -83.232752 -122.00473 -162.19631 34.502776 -2230.3164 0 1126400 -2230.3212 -2230.3212 4.3091033 4.7887204 3.9738422 4.1647474 -2230.3212 0 1126500 -2230.3212 -2230.3212 -3.9115971 -10.34126 -4.1957365 2.8022047 -2230.3212 0 1126600 -2230.3212 -2230.3212 -11.292524 -13.23216 -12.448575 -8.1968359 -2230.3212 0 1126700 -2230.3212 -2230.3212 -1.4729908 -0.022212143 -3.7214774 -0.67528292 -2230.3212 0 1126800 -2230.3212 -2230.3212 -0.83024558 -1.2805606 -0.47846922 -0.73170692 -2230.3212 0 1126900 -2230.3212 -2230.3212 0.047149215 0.04292227 0.28957633 -0.19105095 -2230.3212 0 1127000 -2230.3212 -2230.3212 -0.15232882 -0.19863522 -0.26482455 0.0064733003 -2230.3212 0 1127100 -2230.3212 -2230.3212 -0.046537308 -0.17159723 -0.058617339 0.090602645 -2230.3212 0 1127137 -2230.3212 -2230.3212 -0.064694482 -0.07563972 -0.047079665 -0.071364059 -2230.3212 0 Loop time of 3.2827 on 1 procs for 919 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 = -2230.16154871 -2230.32121473 -2230.32121473 Force two-norm initial, final = 24.1281 0.000399139 Force max component initial, final = 22.8673 0.000249307 Final line search alpha, max atom move = 1 0.000249307 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0594 | 2.0594 | 2.0594 | 0.0 | 62.73 Neigh | 0.74474 | 0.74474 | 0.74474 | 0.0 | 22.69 Comm | 0.15858 | 0.15858 | 0.15858 | 0.0 | 4.83 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.03 Other | | 0.3188 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 Neighbor list builds = 415 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127137 -2228.3059 -2228.3059 3049.857 1116.7216 -640.1906 8673.04 -2228.3059 0 1127200 -2228.5367 -2228.5367 337.10477 101.20693 1051.9948 -141.88742 -2228.5367 0 1127300 -2228.5408 -2228.5408 47.982601 -211.79357 58.244778 297.49659 -2228.5408 0 1127400 -2228.5409 -2228.5409 21.636013 37.448155 22.979448 4.4804361 -2228.5409 0 1127500 -2228.541 -2228.541 -1.0126373 -2.0029253 0.19577868 -1.2307653 -2228.541 0 1127600 -2228.541 -2228.541 -1.0563544 0.095865671 1.4678865 -4.7328154 -2228.541 0 1127700 -2228.541 -2228.541 0.30584869 0.045527655 0.65989611 0.2121223 -2228.541 0 1127800 -2228.541 -2228.541 -3.554355 -2.8720482 -3.1824915 -4.6085254 -2228.541 0 1127856 -2228.541 -2228.541 0.037086676 0.048077621 0.027151323 0.036031083 -2228.541 0 Loop time of 3.34008 on 1 procs for 719 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.3059165 -2228.54098777 -2228.54098777 Force two-norm initial, final = 29.5002 0.000346661 Force max component initial, final = 28.5859 0.000158563 Final line search alpha, max atom move = 1 0.000158563 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7613 | 1.7613 | 1.7613 | 0.0 | 52.73 Neigh | 1.2236 | 1.2236 | 1.2236 | 0.0 | 36.63 Comm | 0.19771 | 0.19771 | 0.19771 | 0.0 | 5.92 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.03 Other | | 0.1564 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 538 Dangerous builds = 363 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127856 -2226.4158 -2226.4158 3229.7795 692.89875 -381.76052 9378.2004 -2226.4158 0 1127900 -2226.6681 -2226.6681 589.98653 262.75625 677.72641 829.47692 -2226.6681 0 1128000 -2226.6824 -2226.6824 10.344271 -8.9513182 10.751617 29.232515 -2226.6824 0 1128100 -2226.6827 -2226.6827 0.29238168 2.8699326 -5.0559476 3.0631601 -2226.6827 0 1128200 -2226.6827 -2226.6827 0.073525054 -2.9871343 2.5390305 0.66867903 -2226.6827 0 1128300 -2226.6827 -2226.6827 1.3865309 4.4037346 -2.1408033 1.8966614 -2226.6827 0 1128400 -2226.6827 -2226.6827 0.46867305 0.15424185 -0.42934211 1.6811194 -2226.6827 0 1128500 -2226.6827 -2226.6827 -0.33678333 0.83863691 -1.4262532 -0.42273366 -2226.6827 0 1128600 -2226.6827 -2226.6827 0.11905485 0.40552823 0.61360462 -0.6619683 -2226.6827 0 1128700 -2226.6827 -2226.6827 0.17189593 0.33177232 0.25780326 -0.073887801 -2226.6827 0 1128790 -2226.6827 -2226.6827 -0.0085312467 -0.018688581 0.011444597 -0.018349756 -2226.6827 0 Loop time of 3.79227 on 1 procs for 934 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.41578361 -2226.68274922 -2226.68274922 Force two-norm initial, final = 31.6785 0.000145005 Force max component initial, final = 30.9274 6.16761e-05 Final line search alpha, max atom move = 1 6.16761e-05 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.647 | 2.647 | 2.647 | 0.0 | 69.80 Neigh | 0.71635 | 0.71635 | 0.71635 | 0.0 | 18.89 Comm | 0.11978 | 0.11978 | 0.11978 | 0.0 | 3.16 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.03 Other | | 0.3078 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 366 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128790 -2224.6311 -2224.6311 3124.1387 239.40507 -200.7179 9333.7289 -2224.6311 0 1128800 -2224.8293 -2224.8293 -2594.6211 -4684.8678 -4258.2564 1159.2608 -2224.8293 0 1128900 -2224.8886 -2224.8886 -13.59712 108.54165 -97.704043 -51.628968 -2224.8886 0 1129000 -2224.89 -2224.89 -0.073787715 1.0603666 1.5251555 -2.8068852 -2224.89 0 1129100 -2224.8901 -2224.8901 -3.0915331 -0.29698057 -0.8941502 -8.0834687 -2224.8901 0 1129200 -2224.8901 -2224.8901 0.96093385 0.64125853 2.2072657 0.034277311 -2224.8901 0 1129300 -2224.8901 -2224.8901 1.6584127 1.0669615 1.8513501 2.0569264 -2224.8901 0 1129400 -2224.8901 -2224.8901 0.045945631 -0.026297906 0.15523858 0.0088962188 -2224.8901 0 1129404 -2224.8901 -2224.8901 0.10228329 0.24086186 0.12320859 -0.05722058 -2224.8901 0 Loop time of 3.40695 on 1 procs for 614 steps with 116 atoms 36.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.63107602 -2224.89008522 -2224.89008522 Force two-norm initial, final = 31.4377 0.000976904 Force max component initial, final = 30.7997 0.000795398 Final line search alpha, max atom move = 1 0.000795398 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0369 | 2.0369 | 2.0369 | 0.0 | 59.79 Neigh | 0.95524 | 0.95524 | 0.95524 | 0.0 | 28.04 Comm | 0.13547 | 0.13547 | 0.13547 | 0.0 | 3.98 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.02 Other | | 0.2783 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 344 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129404 -2223.0185 -2223.0185 2898.6429 0.81107083 -87.898833 8783.0166 -2223.0185 0 1129500 -2223.2431 -2223.2431 -57.584255 -275.82917 5.1609244 97.915484 -2223.2431 0 1129600 -2223.2452 -2223.2452 -8.8337336 -12.56845 -3.4280382 -10.504712 -2223.2452 0 1129700 -2223.2453 -2223.2453 2.680285 2.9782336 -6.9575686 12.02019 -2223.2453 0 1129800 -2223.2453 -2223.2453 0.79522317 0.61981677 1.5676987 0.198154 -2223.2453 0 1129900 -2223.2453 -2223.2453 -0.91440059 -1.8763324 -0.57347547 -0.29339391 -2223.2453 0 1130000 -2223.2453 -2223.2453 -0.33614238 -0.29580947 -0.45056517 -0.26205249 -2223.2453 0 1130100 -2223.2453 -2223.2453 -0.063476562 -0.064740449 -0.10648306 -0.019206173 -2223.2453 0 1130200 -2223.2453 -2223.2453 0.00071261432 0.0015375567 -0.00029183328 0.00089211959 -2223.2453 0 1130263 -2223.2453 -2223.2453 -2.9123242e-05 -3.6142188e-05 -3.8484363e-05 -1.2743175e-05 -2223.2453 0 Loop time of 3.48007 on 1 procs for 859 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.01850995 -2223.24530613 -2223.24530613 Force two-norm initial, final = 29.5692 2.41809e-07 Force max component initial, final = 29.0007 1.2714e-07 Final line search alpha, max atom move = 1 1.2714e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2037 | 2.2037 | 2.2037 | 0.0 | 63.32 Neigh | 0.71948 | 0.71948 | 0.71948 | 0.0 | 20.67 Comm | 0.19317 | 0.19317 | 0.19317 | 0.0 | 5.55 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.013283 | 0.013283 | 0.013283 | 0.0 | 0.38 Other | | 0.3503 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 356 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130263 -2221.6006 -2221.6006 2597.9354 -160.33484 -23.788764 7977.9297 -2221.6006 0 1130300 -2221.7766 -2221.7766 -127.12197 -258.20769 -130.07966 6.9214503 -2221.7766 0 1130400 -2221.7863 -2221.7863 -15.920356 28.606617 -16.066005 -60.30168 -2221.7863 0 1130500 -2221.7868 -2221.7868 2.534659 -3.6979496 8.1412019 3.1607247 -2221.7868 0 1130600 -2221.7868 -2221.7868 -6.2514662 -1.4824727 -18.910854 1.6389285 -2221.7868 0 1130700 -2221.7868 -2221.7868 -0.51572916 -0.69516583 1.9492937 -2.8013153 -2221.7868 0 1130800 -2221.7868 -2221.7868 -1.4853246 -4.0429012 -1.4426239 1.0295514 -2221.7868 0 1130900 -2221.7868 -2221.7868 -0.12960986 -0.20094694 0.015459895 -0.20334253 -2221.7868 0 1131000 -2221.7868 -2221.7868 -0.21291475 -0.21269009 -0.34501798 -0.081036193 -2221.7868 0 1131100 -2221.7868 -2221.7868 -0.0050876459 -0.011990001 -0.0054133558 0.0021404192 -2221.7868 0 1131200 -2221.7868 -2221.7868 0.022062957 -0.0099298118 0.037724315 0.038394366 -2221.7868 0 1131300 -2221.7868 -2221.7868 -0.0013654947 0.0030011572 -0.00063200195 -0.0064656393 -2221.7868 0 1131314 -2221.7868 -2221.7868 0.0095793647 0.006446457 0.0088122764 0.013479361 -2221.7868 0 Loop time of 4.04563 on 1 procs for 1051 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.60058663 -2221.78676784 -2221.78676784 Force two-norm initial, final = 26.8603 5.89139e-05 Force max component initial, final = 26.3583 4.45335e-05 Final line search alpha, max atom move = 1 4.45335e-05 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7354 | 2.7354 | 2.7354 | 0.0 | 67.61 Neigh | 0.84963 | 0.84963 | 0.84963 | 0.0 | 21.00 Comm | 0.13011 | 0.13011 | 0.13011 | 0.0 | 3.22 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.03 Other | | 0.329 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 394 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131314 -2221.952 -2221.952 -264.12307 -61.756929 95.171409 -825.7837 -2221.952 0 1131400 -2221.9543 -2221.9543 -29.012645 6.72293 -60.054412 -33.706455 -2221.9543 0 1131500 -2221.9543 -2221.9543 -0.091341342 1.2723629 -1.0136115 -0.53277548 -2221.9543 0 1131600 -2221.9543 -2221.9543 0.49852901 0.49691176 0.66353291 0.33514236 -2221.9543 0 1131700 -2221.9543 -2221.9543 0.071744984 0.10620252 0.053591918 0.055440515 -2221.9543 0 1131774 -2221.9543 -2221.9543 0.010239485 -0.012969685 0.0089714743 0.034716666 -2221.9543 0 Loop time of 1.76435 on 1 procs for 460 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.95195334 -2221.95428545 -2221.95428545 Force two-norm initial, final = 2.80523 0.000128984 Force max component initial, final = 2.72986 0.000114766 Final line search alpha, max atom move = 1 0.000114766 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1294 | 1.1294 | 1.1294 | 0.0 | 64.01 Neigh | 0.47286 | 0.47286 | 0.47286 | 0.0 | 26.80 Comm | 0.079746 | 0.079746 | 0.079746 | 0.0 | 4.52 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.03 Other | | 0.08172 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 184 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131774 -2220.5518 -2220.5518 2244.0749 -275.29334 13.971132 6993.5468 -2220.5518 0 1131800 -2220.6813 -2220.6813 -562.98483 -1469.9247 -1065.0049 845.97514 -2220.6813 0 1131900 -2220.6937 -2220.6937 27.460678 82.559929 43.505737 -43.683633 -2220.6937 0 1132000 -2220.6949 -2220.6949 -65.376448 -69.634926 -16.772695 -109.72172 -2220.6949 0 1132100 -2220.6949 -2220.6949 -6.5939432 -11.097105 1.4013073 -10.086032 -2220.6949 0 1132200 -2220.695 -2220.695 -1.2531526 -1.4221134 -0.7509776 -1.5863667 -2220.695 0 1132300 -2220.695 -2220.695 0.077937227 0.30196215 0.070189102 -0.13833957 -2220.695 0 1132400 -2220.695 -2220.695 -0.086492948 -0.0015028862 -0.15935216 -0.098623799 -2220.695 0 1132500 -2220.695 -2220.695 -0.00035304608 -0.0096555235 -0.0082817095 0.016878095 -2220.695 0 1132600 -2220.695 -2220.695 0.00013441811 0.00074006569 -0.00039805208 6.1240729e-05 -2220.695 0 1132700 -2220.695 -2220.695 1.5187518e-05 -5.4902877e-06 -1.2845822e-05 6.3898664e-05 -2220.695 0 1132800 -2220.695 -2220.695 1.0307735e-06 9.0488038e-06 2.5998404e-07 -6.2164672e-06 -2220.695 0 1132900 -2220.695 -2220.695 -1.6613089e-07 1.5935516e-07 -5.097939e-07 -1.4795391e-07 -2220.695 0 1132980 -2220.695 -2220.695 6.0547778e-09 6.2929886e-08 -2.4532514e-08 -2.0233039e-08 -2220.695 0 Loop time of 4.75689 on 1 procs for 1206 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.55183291 -2220.69495679 -2220.69495679 Force two-norm initial, final = 23.5581 2.79193e-10 Force max component initial, final = 23.1176 2.08138e-10 Final line search alpha, max atom move = 1 2.08138e-10 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0348 | 3.0348 | 3.0348 | 0.0 | 63.80 Neigh | 1.0416 | 1.0416 | 1.0416 | 0.0 | 21.90 Comm | 0.25797 | 0.25797 | 0.25797 | 0.0 | 5.42 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 0.03 Other | | 0.4209 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 406 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132980 -2219.5251 -2219.5251 1886.7557 -337.98251 38.265241 5959.9844 -2219.5251 0 1133000 -2219.6169 -2219.6169 -784.27012 -1292.8848 -1345.5762 285.6507 -2219.6169 0 1133100 -2219.629 -2219.629 -18.132614 -1.8731054 -61.454169 8.9294335 -2219.629 0 1133200 -2219.6302 -2219.6302 -1.5455896 -0.66700865 -1.5626986 -2.4070615 -2219.6302 0 1133300 -2219.6302 -2219.6302 -20.815508 -4.686044 -36.21696 -21.543519 -2219.6302 0 1133400 -2219.6302 -2219.6302 1.2023883 1.9116373 2.691905 -0.99637735 -2219.6302 0 1133500 -2219.6302 -2219.6302 0.34454474 0.14458553 0.40111424 0.48793445 -2219.6302 0 1133600 -2219.6302 -2219.6302 0.022261037 0.014188488 0.094339549 -0.041744927 -2219.6302 0 1133674 -2219.6302 -2219.6302 0.10906737 0.13261401 0.011688494 0.18289959 -2219.6302 0 Loop time of 3.13487 on 1 procs for 694 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.52506102 -2219.63023218 -2219.63023218 Force two-norm initial, final = 20.0962 0.000913791 Force max component initial, final = 19.7111 0.000604891 Final line search alpha, max atom move = 1 0.000604891 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8667 | 1.8667 | 1.8667 | 0.0 | 59.55 Neigh | 0.84927 | 0.84927 | 0.84927 | 0.0 | 27.09 Comm | 0.12744 | 0.12744 | 0.12744 | 0.0 | 4.07 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.03 Other | | 0.2904 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 356 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133674 -2218.6803 -2218.6803 1528.1923 -362.86443 18.336771 4929.1044 -2218.6803 0 1133700 -2218.7447 -2218.7447 45.04741 54.313791 -43.673671 124.50211 -2218.7447 0 1133800 -2218.7527 -2218.7527 15.947673 1.985797 -17.097828 62.95505 -2218.7527 0 1133900 -2218.7532 -2218.7532 -0.8491211 -0.85337617 -0.94522362 -0.74876353 -2218.7532 0 1134000 -2218.7532 -2218.7532 -0.56339391 -0.68895116 -0.3189618 -0.68226878 -2218.7532 0 1134100 -2218.7532 -2218.7532 -0.22634958 -0.2571788 0.17371459 -0.59558454 -2218.7532 0 1134200 -2218.7532 -2218.7532 -0.03022587 -0.15795826 -0.1967417 0.26402235 -2218.7532 0 1134300 -2218.7532 -2218.7532 0.070935463 0.029357962 0.064957721 0.11849071 -2218.7532 0 1134400 -2218.7532 -2218.7532 2.0709305e-05 8.8224758e-05 9.9296586e-05 -0.00012539343 -2218.7532 0 1134427 -2218.7532 -2218.7532 -0.00025319328 -0.00024449393 -0.00024209814 -0.00027298775 -2218.7532 0 Loop time of 2.98341 on 1 procs for 753 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.68026777 -2218.75321479 -2218.75321479 Force two-norm initial, final = 16.64 2.40604e-06 Force max component initial, final = 16.309 9.03237e-07 Final line search alpha, max atom move = 1 9.03237e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9647 | 1.9647 | 1.9647 | 0.0 | 65.85 Neigh | 0.70537 | 0.70537 | 0.70537 | 0.0 | 23.64 Comm | 0.096512 | 0.096512 | 0.096512 | 0.0 | 3.23 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.03 Other | | 0.2157 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 314 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134427 -2218.0081 -2218.0081 1212.0487 -321.0876 22.112308 3935.1214 -2218.0081 0 1134500 -2218.0544 -2218.0544 -21.895451 -42.47712 5.6932322 -28.902464 -2218.0544 0 1134600 -2218.0551 -2218.0551 -39.214059 -44.490346 -32.359702 -40.792128 -2218.0551 0 1134700 -2218.0552 -2218.0552 -2.7955157 -6.8102337 0.29415934 -1.8704726 -2218.0552 0 1134800 -2218.0552 -2218.0552 -0.197659 -0.50386993 -0.89940995 0.81030287 -2218.0552 0 1134900 -2218.0552 -2218.0552 -0.49105902 0.66855526 -0.95359541 -1.1881369 -2218.0552 0 1135000 -2218.0552 -2218.0552 -0.10831175 -0.43425427 0.28005068 -0.17073167 -2218.0552 0 1135100 -2218.0552 -2218.0552 0.16995087 0.045860517 0.22342391 0.24056817 -2218.0552 0 1135200 -2218.0552 -2218.0552 0.020373979 0.088278668 0.032884927 -0.060041658 -2218.0552 0 1135300 -2218.0552 -2218.0552 -0.081055162 -0.072458858 -0.110813 -0.05989363 -2218.0552 0 1135309 -2218.0552 -2218.0552 -0.0065106557 -0.0084333629 -0.0021920156 -0.0089065885 -2218.0552 0 Loop time of 3.11981 on 1 procs for 882 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.00809351 -2218.05516208 -2218.05516208 Force two-norm initial, final = 13.2935 5.78393e-05 Force max component initial, final = 13.025 2.94804e-05 Final line search alpha, max atom move = 1 2.94804e-05 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1205 | 2.1205 | 2.1205 | 0.0 | 67.97 Neigh | 0.59349 | 0.59349 | 0.59349 | 0.0 | 19.02 Comm | 0.15178 | 0.15178 | 0.15178 | 0.0 | 4.87 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.03 Other | | 0.2529 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 303 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135309 -2217.4998 -2217.4998 907.379 -268.69438 28.130348 2962.701 -2217.4998 0 1135400 -2217.5264 -2217.5264 78.91164 115.37295 8.6536312 112.70834 -2217.5264 0 1135500 -2217.527 -2217.527 0.13448093 -11.701775 2.4129932 9.692225 -2217.527 0 1135600 -2217.527 -2217.527 4.3592897 -4.9865935 10.245757 7.8187059 -2217.527 0 1135700 -2217.527 -2217.527 0.23193093 -0.051983792 -1.2595636 2.0073402 -2217.527 0 1135800 -2217.527 -2217.527 0.99720096 0.74486721 1.333948 0.91278766 -2217.527 0 1135900 -2217.527 -2217.527 0.16988923 0.064104831 0.20851171 0.23705114 -2217.527 0 1136000 -2217.527 -2217.527 -0.062177032 -0.072962484 -0.1129452 -0.00062340927 -2217.527 0 1136100 -2217.527 -2217.527 -0.16614215 -0.30967832 -0.28450797 0.095759839 -2217.527 0 1136200 -2217.527 -2217.527 -0.018314838 0.015818316 -0.036336979 -0.034425851 -2217.527 0 1136300 -2217.527 -2217.527 -0.0051713885 -0.0067372039 0.0029359896 -0.011712951 -2217.527 0 1136400 -2217.527 -2217.527 5.6610752e-05 0.00027775418 -8.4620184e-05 -2.3301742e-05 -2217.527 0 1136500 -2217.527 -2217.527 -1.4997909e-06 3.8432683e-06 1.7929873e-05 -2.6272514e-05 -2217.527 0 1136549 -2217.527 -2217.527 7.4787607e-07 3.5531762e-07 5.6085452e-07 1.3274561e-06 -2217.527 0 Loop time of 4.0525 on 1 procs for 1240 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 = -2217.49979705 -2217.52704116 -2217.52704116 Force two-norm initial, final = 10.0184 5.48413e-09 Force max component initial, final = 9.80937 4.39516e-09 Final line search alpha, max atom move = 1 4.39516e-09 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.884 | 2.884 | 2.884 | 0.0 | 71.17 Neigh | 0.60606 | 0.60606 | 0.60606 | 0.0 | 14.96 Comm | 0.18232 | 0.18232 | 0.18232 | 0.0 | 4.50 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.03 Other | | 0.3785 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 313 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136549 -2217.1481 -2217.1481 623.89426 -191.8098 10.28397 2053.2086 -2217.1481 0 1136600 -2217.1608 -2217.1608 -36.816565 -33.720825 -19.589473 -57.139397 -2217.1608 0 1136700 -2217.1612 -2217.1612 -16.414665 -2.1104127 -10.530138 -36.603444 -2217.1612 0 1136800 -2217.1613 -2217.1613 -1.6641531 -1.1778316 -7.7717042 3.9570763 -2217.1613 0 1136900 -2217.1613 -2217.1613 0.37508877 -0.52403189 0.53659083 1.1127074 -2217.1613 0 1137000 -2217.1613 -2217.1613 0.28182467 0.5626271 0.3002608 -0.017413904 -2217.1613 0 1137100 -2217.1613 -2217.1613 0.049860349 0.019999203 0.092954142 0.036627703 -2217.1613 0 1137200 -2217.1613 -2217.1613 -0.018813515 -0.0029978109 -0.01011808 -0.043324656 -2217.1613 0 1137273 -2217.1613 -2217.1613 -0.10756328 -0.013074803 -0.19785645 -0.11175857 -2217.1613 0 Loop time of 2.65752 on 1 procs for 724 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.14806157 -2217.16125819 -2217.16125819 Force two-norm initial, final = 6.94372 0.000760931 Force max component initial, final = 6.79967 0.000655345 Final line search alpha, max atom move = 1 0.000655345 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8324 | 1.8324 | 1.8324 | 0.0 | 68.95 Neigh | 0.51447 | 0.51447 | 0.51447 | 0.0 | 19.36 Comm | 0.12441 | 0.12441 | 0.12441 | 0.0 | 4.68 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.03 Other | | 0.1853 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 271 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137273 -2216.9481 -2216.9481 364.33717 -111.22372 34.83045 1169.4048 -2216.9481 0 1137300 -2216.9521 -2216.9521 -61.102929 -208.71274 54.274257 -28.870303 -2216.9521 0 1137400 -2216.9524 -2216.9524 -36.509887 -30.938078 -35.769082 -42.822501 -2216.9524 0 1137500 -2216.9525 -2216.9525 -2.588754 -2.4100906 -1.4429368 -3.9132348 -2216.9525 0 1137600 -2216.9525 -2216.9525 0.17947154 0.14490947 0.2134849 0.18002025 -2216.9525 0 1137700 -2216.9525 -2216.9525 -0.21939673 -0.20636041 -0.27998818 -0.17184159 -2216.9525 0 1137800 -2216.9525 -2216.9525 -0.011818929 -0.012232508 -0.0084401745 -0.014784105 -2216.9525 0 1137810 -2216.9525 -2216.9525 -0.011728276 -0.013557645 -0.0051672219 -0.016459961 -2216.9525 0 Loop time of 1.9777 on 1 procs for 537 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.94811413 -2216.95245257 -2216.95245257 Force two-norm initial, final = 3.95684 7.42195e-05 Force max component initial, final = 3.87339 5.45202e-05 Final line search alpha, max atom move = 1 5.45202e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4054 | 1.4054 | 1.4054 | 0.0 | 71.06 Neigh | 0.34995 | 0.34995 | 0.34995 | 0.0 | 17.69 Comm | 0.080978 | 0.080978 | 0.080978 | 0.0 | 4.09 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.03 Other | | 0.1406 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 200 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137810 -2216.8977 -2216.8977 115.1809 23.991765 1.1198801 320.43107 -2216.8977 0 1137900 -2216.898 -2216.898 1.137959 1.7387864 1.0140233 0.66106744 -2216.898 0 1138000 -2216.898 -2216.898 -6.0002468 -7.6749048 -5.4205393 -4.9052962 -2216.898 0 1138100 -2216.898 -2216.898 1.3042883 1.5815803 1.0424147 1.2888699 -2216.898 0 1138200 -2216.898 -2216.898 -0.027367269 -0.024927869 -0.00023271868 -0.056941221 -2216.898 0 1138300 -2216.898 -2216.898 -0.007236111 0.001351932 -0.017157668 -0.0059025969 -2216.898 0 1138400 -2216.898 -2216.898 -0.00048035975 -0.0034519132 0.0015190134 0.00049182054 -2216.898 0 1138500 -2216.898 -2216.898 -0.00043456751 -6.5908118e-05 -0.00087961976 -0.00035817464 -2216.898 0 1138570 -2216.898 -2216.898 9.3954711e-08 2.5340922e-07 -3.7107518e-08 6.5562429e-08 -2216.898 0 Loop time of 2.6785 on 1 procs for 760 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.8976722 -2216.89799031 -2216.89799031 Force two-norm initial, final = 1.08085 3.02758e-09 Force max component initial, final = 1.06146 8.39465e-10 Final line search alpha, max atom move = 1 8.39465e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9709 | 1.9709 | 1.9709 | 0.0 | 73.58 Neigh | 0.39193 | 0.39193 | 0.39193 | 0.0 | 14.63 Comm | 0.07879 | 0.07879 | 0.07879 | 0.0 | 2.94 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.03 Other | | 0.2358 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 154 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138570 -2216.9952 -2216.9952 -147.53405 57.770846 7.6162526 -507.98924 -2216.9952 0 1138600 -2216.996 -2216.996 8.8885152 23.352912 68.756037 -65.443403 -2216.996 0 1138700 -2216.9961 -2216.9961 0.5196958 -0.98209092 2.2361694 0.30500894 -2216.9961 0 1138800 -2216.9961 -2216.9961 0.11797595 0.12580128 0.088782403 0.13934418 -2216.9961 0 1138900 -2216.9961 -2216.9961 0.018942317 -0.17244506 0.21644979 0.012822216 -2216.9961 0 1139000 -2216.9961 -2216.9961 -0.086062592 -0.11652661 -0.032488527 -0.10917264 -2216.9961 0 1139100 -2216.9961 -2216.9961 -0.043814605 0.011777412 0.0077075389 -0.15092877 -2216.9961 0 1139198 -2216.9961 -2216.9961 -0.0036486236 0.01436362 -0.033646264 0.0083367732 -2216.9961 0 Loop time of 2.53994 on 1 procs for 628 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.99523018 -2216.99612983 -2216.99612983 Force two-norm initial, final = 1.7239 0.000168427 Force max component initial, final = 1.68281 0.000111456 Final line search alpha, max atom move = 1 0.000111456 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8019 | 1.8019 | 1.8019 | 0.0 | 70.94 Neigh | 0.41324 | 0.41324 | 0.41324 | 0.0 | 16.27 Comm | 0.10663 | 0.10663 | 0.10663 | 0.0 | 4.20 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.03 Other | | 0.2172 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 164 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139198 -2217.2418 -2217.2418 -415.6829 118.8102 -15.907251 -1349.9516 -2217.2418 0 1139200 -2217.2421 -2217.2421 -125.77074 -158.26041 -161.42363 -57.628174 -2217.2421 0 1139300 -2217.2478 -2217.2478 22.12634 80.447634 15.478764 -29.547377 -2217.2478 0 1139400 -2217.2479 -2217.2479 0.77473755 0.39170023 2.0861402 -0.15362775 -2217.2479 0 1139500 -2217.2479 -2217.2479 3.126314 7.1022962 1.8100095 0.46663627 -2217.2479 0 1139600 -2217.2479 -2217.2479 0.71235843 -2.4211523 2.1000853 2.4581423 -2217.2479 0 1139700 -2217.2479 -2217.2479 -0.1166252 -0.076637285 -0.2182229 -0.055015406 -2217.2479 0 1139800 -2217.2479 -2217.2479 -0.031010982 -0.040393603 0.012510522 -0.065149864 -2217.2479 0 1139900 -2217.2479 -2217.2479 0.022639972 0.026645984 0.018749319 0.022524613 -2217.2479 0 1140000 -2217.2479 -2217.2479 -0.0057501131 -0.012239102 0.0028072097 -0.0078184467 -2217.2479 0 1140100 -2217.2479 -2217.2479 -1.8781097e-05 0.00019400328 -0.00016106383 -8.9282738e-05 -2217.2479 0 1140200 -2217.2479 -2217.2479 -1.65936e-08 2.9953569e-08 -8.3154359e-09 -7.1418933e-08 -2217.2479 0 1140207 -2217.2479 -2217.2479 1.5862869e-07 3.179248e-07 5.1878337e-08 1.0608295e-07 -2217.2479 0 Loop time of 3.62611 on 1 procs for 1009 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.24180119 -2217.24790684 -2217.24790684 Force two-norm initial, final = 4.56333 1.13201e-09 Force max component initial, final = 4.47179 1.05301e-09 Final line search alpha, max atom move = 1 1.05301e-09 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4549 | 2.4549 | 2.4549 | 0.0 | 67.70 Neigh | 0.68274 | 0.68274 | 0.68274 | 0.0 | 18.83 Comm | 0.1333 | 0.1333 | 0.1333 | 0.0 | 3.68 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.03 Other | | 0.3537 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 292 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140207 -2217.6412 -2217.6412 -681.23988 157.07924 -40.210394 -2160.5885 -2217.6412 0 1140300 -2217.6568 -2217.6568 -15.918029 -53.9757 -8.118158 14.339771 -2217.6568 0 1140400 -2217.6571 -2217.6571 10.158349 27.075885 16.852086 -13.452924 -2217.6571 0 1140500 -2217.6571 -2217.6571 3.429811 1.825549 0.80877086 7.6551131 -2217.6571 0 1140600 -2217.6571 -2217.6571 0.10554628 -1.3491716 0.15298602 1.5128244 -2217.6571 0 1140700 -2217.6571 -2217.6571 0.013623457 -0.010104074 -0.029608984 0.080583427 -2217.6571 0 1140791 -2217.6571 -2217.6571 0.074513851 -0.07182811 0.25180978 0.043559883 -2217.6571 0 Loop time of 2.46578 on 1 procs for 584 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.64121099 -2217.6571174 -2217.6571174 Force two-norm initial, final = 7.29497 0.000907717 Force max component initial, final = 7.15625 0.000833896 Final line search alpha, max atom move = 1 0.000833896 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4362 | 1.4362 | 1.4362 | 0.0 | 58.25 Neigh | 0.6745 | 0.6745 | 0.6745 | 0.0 | 27.35 Comm | 0.13107 | 0.13107 | 0.13107 | 0.0 | 5.32 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.03 Other | | 0.2232 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 304 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140791 -2218.2003 -2218.2003 -886.86023 262.13922 -12.156601 -2910.5633 -2218.2003 0 1140800 -2218.2209 -2218.2209 636.30653 174.78088 1160.5777 573.56096 -2218.2209 0 1140900 -2218.2296 -2218.2296 -32.188783 -24.621429 -66.098094 -5.8468259 -2218.2296 0 1141000 -2218.2302 -2218.2302 -1.8959147 1.0680282 -0.086243518 -6.6695288 -2218.2302 0 1141100 -2218.2302 -2218.2302 -0.63230022 -0.32215061 -0.55071075 -1.0240393 -2218.2302 0 1141200 -2218.2302 -2218.2302 -0.23097088 -0.22648835 -0.12772186 -0.33870241 -2218.2302 0 1141300 -2218.2302 -2218.2302 -0.045209404 -3.1513329 3.1433608 -0.1276561 -2218.2302 0 1141400 -2218.2302 -2218.2302 -0.49982679 -0.77988781 -1.055964 0.33637145 -2218.2302 0 1141413 -2218.2302 -2218.2302 0.019278835 0.02986831 0.023603662 0.0043645328 -2218.2302 0 Loop time of 3.39307 on 1 procs for 622 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.20026076 -2218.23019832 -2218.23019832 Force two-norm initial, final = 9.84237 0.00023667 Force max component initial, final = 9.63847 9.88831e-05 Final line search alpha, max atom move = 1 9.88831e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.981 | 1.981 | 1.981 | 0.0 | 58.38 Neigh | 1.0691 | 1.0691 | 1.0691 | 0.0 | 31.51 Comm | 0.13923 | 0.13923 | 0.13923 | 0.0 | 4.10 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.02 Other | | 0.2027 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 362 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141413 -2218.9265 -2218.9265 -1169.7086 257.63885 -43.920801 -3722.8437 -2218.9265 0 1141500 -2218.9749 -2218.9749 24.923865 12.992749 61.361956 0.4168905 -2218.9749 0 1141600 -2218.9759 -2218.9759 -8.0993555 -4.4113975 -13.949839 -5.9368299 -2218.9759 0 1141700 -2218.9759 -2218.9759 0.83528302 0.9555612 0.9709174 0.57937048 -2218.9759 0 1141800 -2218.9759 -2218.9759 0.065050981 0.05829227 0.078841981 0.058018694 -2218.9759 0 1141900 -2218.9759 -2218.9759 0.023454521 -0.038190327 0.017440447 0.091113444 -2218.9759 0 1142000 -2218.9759 -2218.9759 -0.055848929 -0.12765593 -0.059659799 0.019768943 -2218.9759 0 1142100 -2218.9759 -2218.9759 -0.04439252 -0.034948664 -0.065356644 -0.032872253 -2218.9759 0 1142200 -2218.9759 -2218.9759 -0.0070591069 0.0044147476 0.0014764602 -0.027068528 -2218.9759 0 1142300 -2218.9759 -2218.9759 -0.0026534985 0.0068229648 -0.0070924737 -0.0076909865 -2218.9759 0 1142400 -2218.9759 -2218.9759 -0.0059894538 0.0050910781 -0.021932279 -0.0011271604 -2218.9759 0 1142500 -2218.9759 -2218.9759 -0.020318053 -0.020059584 -0.022237266 -0.018657309 -2218.9759 0 1142563 -2218.9759 -2218.9759 -0.0026117229 0.00026478396 -0.0049267844 -0.0031731684 -2218.9759 0 Loop time of 5.14573 on 1 procs for 1150 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.92650851 -2218.97590448 -2218.97590448 Force two-norm initial, final = 12.5653 1.9845e-05 Force max component initial, final = 12.3253 1.63064e-05 Final line search alpha, max atom move = 1 1.63064e-05 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7659 | 3.7659 | 3.7659 | 0.0 | 73.19 Neigh | 0.69751 | 0.69751 | 0.69751 | 0.0 | 13.56 Comm | 0.18207 | 0.18207 | 0.18207 | 0.0 | 3.54 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Modify | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.03 Other | | 0.4983 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 313 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142563 -2219.8291 -2219.8291 -1426.5069 275.76468 -60.535828 -4494.7497 -2219.8291 0 1142600 -2219.8976 -2219.8976 43.880765 25.031677 69.249422 37.361195 -2219.8976 0 1142700 -2219.9025 -2219.9025 5.2065135 16.570757 -7.0900881 6.1388717 -2219.9025 0 1142800 -2219.9026 -2219.9026 -18.27522 -14.510101 -34.25338 -6.0621786 -2219.9026 0 1142900 -2219.9026 -2219.9026 -1.8422414 -1.9277563 7.2319374 -10.830905 -2219.9026 0 1143000 -2219.9026 -2219.9026 0.068168935 -0.66403371 -1.0202097 1.8887502 -2219.9026 0 1143100 -2219.9026 -2219.9026 0.12981505 0.864142 -0.25703289 -0.21766396 -2219.9026 0 1143200 -2219.9026 -2219.9026 0.0026837893 -0.056671179 0.071526133 -0.0068035865 -2219.9026 0 1143300 -2219.9026 -2219.9026 -0.20144989 -0.13054762 -0.27904611 -0.19475596 -2219.9026 0 1143400 -2219.9026 -2219.9026 -0.0087779629 -5.1488386e-05 0.0025108754 -0.028793276 -2219.9026 0 1143500 -2219.9026 -2219.9026 -0.022785399 -0.025738191 -0.030795766 -0.011822239 -2219.9026 0 1143600 -2219.9026 -2219.9026 -0.0047043848 -0.00086072598 -0.00029435238 -0.012958076 -2219.9026 0 1143700 -2219.9026 -2219.9026 -0.00031002198 -0.00034630827 6.5429956e-05 -0.00064918763 -2219.9026 0 1143713 -2219.9026 -2219.9026 0.00027391014 0.00029597561 0.000314448 0.0002113068 -2219.9026 0 Loop time of 4.81344 on 1 procs for 1150 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.82909082 -2219.90259966 -2219.90259966 Force two-norm initial, final = 15.1619 1.59644e-06 Force max component initial, final = 14.8759 1.04034e-06 Final line search alpha, max atom move = 1 1.04034e-06 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0685 | 3.0685 | 3.0685 | 0.0 | 63.75 Neigh | 1.0796 | 1.0796 | 1.0796 | 0.0 | 22.43 Comm | 0.23724 | 0.23724 | 0.23724 | 0.0 | 4.93 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.01 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.03 Other | | 0.4262 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 400 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143713 -2220.917 -2220.917 -1666.771 262.92804 -33.434171 -5229.8069 -2220.917 0 1143800 -2221.0169 -2221.0169 70.640402 227.47089 462.56739 -478.11708 -2221.0169 0 1143900 -2221.0188 -2221.0188 -137.10001 -44.534786 -48.318462 -318.44679 -2221.0188 0 1144000 -2221.019 -2221.019 2.4101159 3.0210738 1.2628701 2.9464039 -2221.019 0 1144100 -2221.019 -2221.019 0.78387513 3.2018394 -3.4645699 2.6143559 -2221.019 0 1144200 -2221.019 -2221.019 -0.091156704 -0.15659454 -0.4568373 0.33996174 -2221.019 0 1144291 -2221.019 -2221.019 0.061969533 -0.077244576 0.081907072 0.1812461 -2221.019 0 Loop time of 2.83248 on 1 procs for 578 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.9169928 -2221.01897397 -2221.01897397 Force two-norm initial, final = 17.6294 0.000726458 Force max component initial, final = 17.3018 0.000599621 Final line search alpha, max atom move = 1 0.000599621 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6571 | 1.6571 | 1.6571 | 0.0 | 58.50 Neigh | 0.86121 | 0.86121 | 0.86121 | 0.0 | 30.40 Comm | 0.14019 | 0.14019 | 0.14019 | 0.0 | 4.95 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.02 Other | | 0.1732 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 377 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144291 -2222.1962 -2222.1962 -1895.8066 231.95879 0.06881932 -5919.4474 -2222.1962 0 1144300 -2222.2859 -2222.2859 202.01805 920.23191 1060.5947 -1374.7724 -2222.2859 0 1144400 -2222.3285 -2222.3285 -56.110216 145.66739 -487.92125 173.92322 -2222.3285 0 1144500 -2222.3302 -2222.3302 -10.116744 -121.93038 50.499347 41.080803 -2222.3302 0 1144600 -2222.3302 -2222.3302 -12.309588 -7.2374928 -25.047989 -4.6432817 -2222.3302 0 1144700 -2222.3302 -2222.3302 -2.6340038 -5.8039511 3.1159196 -5.21398 -2222.3302 0 1144800 -2222.3302 -2222.3302 0.15296056 0.077379883 0.18362528 0.19787653 -2222.3302 0 1144900 -2222.3302 -2222.3302 -0.27125221 -0.24578296 -0.38601447 -0.1819592 -2222.3302 0 1144910 -2222.3302 -2222.3302 0.20325032 -0.0028596865 0.23253803 0.38007262 -2222.3302 0 Loop time of 3.2422 on 1 procs for 619 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.19617667 -2222.33022842 -2222.33022842 Force two-norm initial, final = 19.9436 0.00147662 Force max component initial, final = 19.5744 0.00125684 Final line search alpha, max atom move = 1 0.00125684 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7862 | 1.7862 | 1.7862 | 0.0 | 55.09 Neigh | 1.0801 | 1.0801 | 1.0801 | 0.0 | 33.31 Comm | 0.13174 | 0.13174 | 0.13174 | 0.0 | 4.06 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.02 Other | | 0.2432 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 407 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144910 -2223.6669 -2223.6669 -2153.0183 95.18107 1.3116458 -6555.5476 -2223.6669 0 1145000 -2223.8308 -2223.8308 -69.102743 -447.77714 303.15896 -62.690049 -2223.8308 0 1145100 -2223.8349 -2223.8349 -1.4765919 -7.2555618 -0.52065173 3.3464378 -2223.8349 0 1145200 -2223.8349 -2223.8349 -0.44715516 -2.6023245 -6.1744898 7.4353488 -2223.8349 0 1145300 -2223.8349 -2223.8349 -0.34719844 -0.55907728 -0.32309313 -0.1594249 -2223.8349 0 1145400 -2223.8349 -2223.8349 -0.36188297 -0.74421599 -1.4130717 1.0716388 -2223.8349 0 1145500 -2223.8349 -2223.8349 0.69279178 -0.2225724 1.4158078 0.8851399 -2223.8349 0 1145600 -2223.8349 -2223.8349 -0.20124103 -0.6862562 0.38689198 -0.30435888 -2223.8349 0 1145700 -2223.8349 -2223.8349 -0.22236272 0.063019111 -0.28325844 -0.44684884 -2223.8349 0 1145717 -2223.8349 -2223.8349 -0.16388395 -0.33331295 0.027412315 -0.18575122 -2223.8349 0 Loop time of 4.05979 on 1 procs for 807 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.66689583 -2223.83493383 -2223.83493383 Force two-norm initial, final = 22.0701 0.0012709 Force max component initial, final = 21.6665 0.00110089 Final line search alpha, max atom move = 1 0.00110089 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4887 | 2.4887 | 2.4887 | 0.0 | 61.30 Neigh | 1.0543 | 1.0543 | 1.0543 | 0.0 | 25.97 Comm | 0.19703 | 0.19703 | 0.19703 | 0.0 | 4.85 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.02 Other | | 0.3186 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 472 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145717 -2225.31 -2225.31 -2316.8721 -44.660789 91.474717 -6997.4304 -2225.31 0 1145800 -2225.5048 -2225.5048 16.039581 16.786646 12.543148 18.788948 -2225.5048 0 1145900 -2225.5073 -2225.5073 -11.812909 122.91983 -49.116839 -109.24172 -2225.5073 0 1146000 -2225.5074 -2225.5074 -11.480374 -7.6620054 -19.605249 -7.1738665 -2225.5074 0 1146100 -2225.5075 -2225.5075 -0.80179698 -0.22571628 -0.036812568 -2.1428621 -2225.5075 0 1146200 -2225.5075 -2225.5075 -0.078653327 -0.27640885 -0.051225237 0.091674102 -2225.5075 0 1146300 -2225.5075 -2225.5075 -0.093433285 0.19610604 -0.21923147 -0.25717443 -2225.5075 0 1146350 -2225.5075 -2225.5075 -0.12492007 0.095983425 -0.12889715 -0.34184647 -2225.5075 0 Loop time of 3.03321 on 1 procs for 633 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.31001769 -2225.5074639 -2225.5074639 Force two-norm initial, final = 23.5605 0.00131091 Force max component initial, final = 23.1136 0.00112923 Final line search alpha, max atom move = 1 0.00112923 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9272 | 1.9272 | 1.9272 | 0.0 | 63.54 Neigh | 0.73106 | 0.73106 | 0.73106 | 0.0 | 24.10 Comm | 0.098514 | 0.098514 | 0.098514 | 0.0 | 3.25 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.03 Other | | 0.2755 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 362 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146350 -2227.0777 -2227.0777 -2471.8889 -286.88555 149.48848 -7278.2696 -2227.0777 0 1146400 -2227.2843 -2227.2843 135.21855 348.63616 -107.58708 164.60658 -2227.2843 0 1146500 -2227.293 -2227.293 2.6222013 -46.683813 47.420241 7.1301762 -2227.293 0 1146600 -2227.2932 -2227.2932 1.5088781 2.6986045 2.2049041 -0.37687412 -2227.2932 0 1146700 -2227.2932 -2227.2932 -3.1575333 -3.4432561 0.90456553 -6.9339093 -2227.2932 0 1146800 -2227.2932 -2227.2932 -0.75095196 -2.373667 0.5965757 -0.47576459 -2227.2932 0 1146900 -2227.2932 -2227.2932 -0.10037011 0.99359021 -1.2507138 -0.043986689 -2227.2932 0 1147000 -2227.2932 -2227.2932 -0.33930269 -0.612863 -0.52920099 0.12415593 -2227.2932 0 1147100 -2227.2932 -2227.2932 0.27117922 0.020255173 0.67935404 0.11392845 -2227.2932 0 1147200 -2227.2932 -2227.2932 0.066700711 0.013571263 0.11177237 0.074758497 -2227.2932 0 1147300 -2227.2932 -2227.2932 -0.036924039 -0.063517417 -0.019795455 -0.027459246 -2227.2932 0 1147400 -2227.2932 -2227.2932 0.010119118 0.0013256037 0.010651153 0.018380597 -2227.2932 0 1147434 -2227.2932 -2227.2932 -0.029691615 -0.014891037 -0.045734089 -0.028449719 -2227.2932 0 Loop time of 5.3695 on 1 procs for 1084 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.07769377 -2227.29324994 -2227.29324994 Force two-norm initial, final = 24.5203 0.000185568 Force max component initial, final = 24.0266 0.000150889 Final line search alpha, max atom move = 1 0.000150889 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4249 | 3.4249 | 3.4249 | 0.0 | 63.79 Neigh | 1.0769 | 1.0769 | 1.0769 | 0.0 | 20.06 Comm | 0.39349 | 0.39349 | 0.39349 | 0.0 | 7.33 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.036986 | 0.036986 | 0.036986 | 0.0 | 0.69 Other | | 0.4369 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48362 ave 48362 max 48362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48362 Ave neighs/atom = 416.914 Neighbor list builds = 492 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147434 -2228.8745 -2228.8745 -2435.4054 -567.02125 323.84811 -7063.043 -2228.8745 0 1147500 -2229.0693 -2229.0693 -73.314784 29.370677 55.424502 -304.73953 -2229.0693 0 1147600 -2229.0823 -2229.0823 -30.25003 -38.740522 -31.583623 -20.425945 -2229.0823 0 1147700 -2229.0824 -2229.0824 -7.9082942 -23.476245 -7.9444329 7.695795 -2229.0824 0 1147800 -2229.0825 -2229.0825 0.023123936 1.2178596 -0.56912666 -0.57936116 -2229.0825 0 1147900 -2229.0825 -2229.0825 0.69843268 0.99791446 0.53288309 0.56450047 -2229.0825 0 1147983 -2229.0825 -2229.0825 0.064755942 0.11610409 0.10216685 -0.02400312 -2229.0825 0 Loop time of 2.53636 on 1 procs for 549 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.87448526 -2229.08246487 -2229.08246487 Force two-norm initial, final = 23.8758 0.000561768 Force max component initial, final = 23.3018 0.000382778 Final line search alpha, max atom move = 1 0.000382778 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3965 | 1.3965 | 1.3965 | 0.0 | 55.06 Neigh | 0.87948 | 0.87948 | 0.87948 | 0.0 | 34.67 Comm | 0.14174 | 0.14174 | 0.14174 | 0.0 | 5.59 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.03 Other | | 0.1178 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 354 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147983 -2230.538 -2230.538 -2254.9938 -935.43952 544.8011 -6374.343 -2230.538 0 1148000 -2230.6788 -2230.6788 -1550.8197 -180.07629 -2564.9806 -1907.4023 -2230.6788 0 1148100 -2230.705 -2230.705 475.6111 334.2122 442.70235 649.91874 -2230.705 0 1148200 -2230.7059 -2230.7059 -14.172063 -12.81197 -38.344038 8.6398177 -2230.7059 0 1148300 -2230.7059 -2230.7059 -1.8828409 2.3743322 11.66463 -19.687485 -2230.7059 0 1148400 -2230.7059 -2230.7059 -1.2543507 1.4331988 -6.308708 1.1124572 -2230.7059 0 1148500 -2230.7059 -2230.7059 -1.1803845 -2.1131751 0.15546772 -1.5834463 -2230.7059 0 1148600 -2230.7059 -2230.7059 -1.7192641 -2.6294847 -0.87583802 -1.6524697 -2230.7059 0 1148700 -2230.7059 -2230.7059 0.22822883 0.067928905 0.46700216 0.14975543 -2230.7059 0 1148800 -2230.7059 -2230.7059 -0.79844649 -0.69445087 -0.29440567 -1.4064829 -2230.7059 0 1148900 -2230.7059 -2230.7059 -0.014564757 -0.026467075 0.060291023 -0.07751822 -2230.7059 0 1148962 -2230.7059 -2230.7059 0.0059249176 0.0065195845 0.0065898649 0.0046653035 -2230.7059 0 Loop time of 4.31221 on 1 procs for 979 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.53795223 -2230.7059124 -2230.7059124 Force two-norm initial, final = 21.7476 3.42586e-05 Force max component initial, final = 21.0175 2.1716e-05 Final line search alpha, max atom move = 1 2.1716e-05 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6752 | 2.6752 | 2.6752 | 0.0 | 62.04 Neigh | 1.2139 | 1.2139 | 1.2139 | 0.0 | 28.15 Comm | 0.18671 | 0.18671 | 0.18671 | 0.0 | 4.33 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.03 Other | | 0.2349 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 442 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148962 -2231.8529 -2231.8529 -1733.6165 -1265.4767 884.84465 -4820.2174 -2231.8529 0 1149000 -2231.9411 -2231.9411 -205.66723 -855.6872 140.08498 98.600523 -2231.9411 0 1149100 -2231.9505 -2231.9505 35.300854 52.552419 40.81228 12.537863 -2231.9505 0 1149200 -2231.9507 -2231.9507 -1.6262714 0.57337016 1.9515629 -7.4037473 -2231.9507 0 1149300 -2231.9507 -2231.9507 -0.20969815 0.75316929 -0.68534656 -0.69691719 -2231.9507 0 1149400 -2231.9507 -2231.9507 -1.8805171 -0.89981901 -3.5947963 -1.1469359 -2231.9507 0 1149500 -2231.9507 -2231.9507 -0.088664253 -0.66136752 0.20232576 0.193049 -2231.9507 0 1149600 -2231.9507 -2231.9507 0.13787002 0.13457583 0.012378916 0.26665531 -2231.9507 0 1149700 -2231.9507 -2231.9507 -0.02438573 -0.074987727 -0.14597183 0.14780237 -2231.9507 0 1149800 -2231.9507 -2231.9507 -0.014869071 -0.011371066 0.0066772656 -0.039913412 -2231.9507 0 1149900 -2231.9507 -2231.9507 -0.0011652397 -0.014839194 -0.028513763 0.039857238 -2231.9507 0 1150000 -2231.9507 -2231.9507 -0.011185322 -0.01395306 -0.012864823 -0.0067380829 -2231.9507 0 1150100 -2231.9507 -2231.9507 -0.00156575 -0.00052918697 0.00083496217 -0.0050030253 -2231.9507 0 1150118 -2231.9507 -2231.9507 -0.0018833901 -0.0011977933 -0.0048284225 0.00037604564 -2231.9507 0 Loop time of 5.89014 on 1 procs for 1156 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.85292453 -2231.95074587 -2231.95074587 Force two-norm initial, final = 17.0112 1.65258e-05 Force max component initial, final = 15.8852 1.59042e-05 Final line search alpha, max atom move = 1 1.59042e-05 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.758 | 3.758 | 3.758 | 0.0 | 63.80 Neigh | 1.1761 | 1.1761 | 1.1761 | 0.0 | 19.97 Comm | 0.27402 | 0.27402 | 0.27402 | 0.0 | 4.65 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.017147 | 0.017147 | 0.017147 | 0.0 | 0.29 Other | | 0.6645 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 364 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150118 -2232.6109 -2232.6109 -1045.189 -1621.521 1246.5677 -2760.6138 -2232.6109 0 1150200 -2232.6407 -2232.6407 4.5959217 -35.552856 11.768066 37.572555 -2232.6407 0 1150300 -2232.6417 -2232.6417 -9.3232836 -16.377105 -12.016713 0.42396689 -2232.6417 0 1150400 -2232.6417 -2232.6417 -7.3057696 -12.518912 -10.999261 1.6008642 -2232.6417 0 1150500 -2232.6417 -2232.6417 0.3071472 0.54640837 -0.86988361 1.2449169 -2232.6417 0 1150600 -2232.6417 -2232.6417 -0.0061839284 0.51855955 -1.3863977 0.84928635 -2232.6417 0 1150700 -2232.6417 -2232.6417 -0.083934866 -0.40088912 0.36499211 -0.21590759 -2232.6417 0 1150794 -2232.6417 -2232.6417 0.044221208 0.0036187191 0.066782755 0.062262151 -2232.6417 0 Loop time of 3.83331 on 1 procs for 676 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.61085013 -2232.64173372 -2232.64173372 Force two-norm initial, final = 11.4758 0.000339998 Force max component initial, final = 9.09433 0.000219913 Final line search alpha, max atom move = 1 0.000219913 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.209 | 2.209 | 2.209 | 0.0 | 57.63 Neigh | 1.1673 | 1.1673 | 1.1673 | 0.0 | 30.45 Comm | 0.19009 | 0.19009 | 0.19009 | 0.0 | 4.96 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.02 Other | | 0.2657 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 386 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150794 -2232.7287 -2232.7287 -167.09322 -1688.1062 1550.1128 -363.28624 -2232.7287 0 1150800 -2232.7301 -2232.7301 -211.39605 -43.49254 -575.34639 -15.34921 -2232.7301 0 1150900 -2232.7304 -2232.7304 3.5269619 15.397274 -5.4227048 0.60631617 -2232.7304 0 1151000 -2232.7304 -2232.7304 3.3275944 5.4949916 -1.9374005 6.4251922 -2232.7304 0 1151100 -2232.7304 -2232.7304 0.14264742 0.13918827 0.13922468 0.14952931 -2232.7304 0 1151163 -2232.7304 -2232.7304 0.004486376 0.021965905 0.02725455 -0.035761327 -2232.7304 0 Loop time of 1.37426 on 1 procs for 369 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 = -2232.72870434 -2232.73037612 -2232.73037612 Force two-norm initial, final = 7.64627 0.000325332 Force max component initial, final = 5.56001 0.000117785 Final line search alpha, max atom move = 1 0.000117785 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83955 | 0.83955 | 0.83955 | 0.0 | 61.09 Neigh | 0.34588 | 0.34588 | 0.34588 | 0.0 | 25.17 Comm | 0.033632 | 0.033632 | 0.033632 | 0.0 | 2.45 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.04 Other | | 0.1546 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 164 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151163 -2232.3121 -2232.3121 658.79927 -1602.4062 1804.6182 1774.1858 -2232.3121 0 1151200 -2232.3237 -2232.3237 -125.90569 -132.849 -183.15101 -61.717054 -2232.3237 0 1151300 -2232.3247 -2232.3247 -11.416024 -94.900195 32.820216 27.831908 -2232.3247 0 1151400 -2232.3248 -2232.3248 1.4125179 1.3670139 0.32712823 2.5434115 -2232.3248 0 1151500 -2232.3248 -2232.3248 2.2350069 0.95643457 3.6650313 2.0835548 -2232.3248 0 1151600 -2232.3248 -2232.3248 0.064872389 0.19696737 -0.019659646 0.01730944 -2232.3248 0 1151700 -2232.3248 -2232.3248 -0.00013958554 -0.17455874 -0.17262094 0.34676092 -2232.3248 0 1151800 -2232.3248 -2232.3248 0.0058233351 0.012276396 0.028324577 -0.023130968 -2232.3248 0 1151900 -2232.3248 -2232.3248 0.0047947595 0.0051208521 0.0073659716 0.001897455 -2232.3248 0 1152000 -2232.3248 -2232.3248 1.3745007e-05 0.0010039291 0.00042428349 -0.0013869775 -2232.3248 0 1152100 -2232.3248 -2232.3248 -1.6881833e-07 -1.7041358e-06 -1.5875339e-07 1.3564342e-06 -2232.3248 0 1152188 -2232.3248 -2232.3248 3.410214e-07 3.3183274e-07 2.7727109e-07 4.1396037e-07 -2232.3248 0 Loop time of 3.35219 on 1 procs for 1025 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 = -2232.3121304 -2232.32479098 -2232.32479098 Force two-norm initial, final = 9.9404 3.22769e-09 Force max component initial, final = 5.94357 1.36334e-09 Final line search alpha, max atom move = 1 1.36334e-09 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5945 | 2.5945 | 2.5945 | 0.0 | 77.40 Neigh | 0.3509 | 0.3509 | 0.3509 | 0.0 | 10.47 Comm | 0.16834 | 0.16834 | 0.16834 | 0.0 | 5.02 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.03 Other | | 0.2371 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 237 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152188 -2231.583 -2231.583 1128.2911 -1429.0848 1747.7536 3066.2046 -2231.583 0 1152200 -2231.6108 -2231.6108 -732.38956 -802.86933 -629.71656 -764.58277 -2231.6108 0 1152300 -2231.6175 -2231.6175 -92.38657 -195.09177 -175.4604 93.392458 -2231.6175 0 1152400 -2231.6177 -2231.6177 -4.4823482 -14.130548 1.2683574 -0.5848536 -2231.6177 0 1152500 -2231.6177 -2231.6177 -0.56479759 -0.4611957 -0.98621252 -0.24698457 -2231.6177 0 1152600 -2231.6177 -2231.6177 -0.67595294 -0.99687489 -1.0676689 0.036685004 -2231.6177 0 1152700 -2231.6177 -2231.6177 -0.21912566 0.28626633 -0.66333944 -0.28030388 -2231.6177 0 1152776 -2231.6177 -2231.6177 0.23301212 0.067515732 0.4015216 0.22999904 -2231.6177 0 Loop time of 2.29195 on 1 procs for 588 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 = -2231.58299052 -2231.6176739 -2231.6176739 Force two-norm initial, final = 12.7236 0.00180112 Force max component initial, final = 10.0999 0.00132264 Final line search alpha, max atom move = 1 0.00132264 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3291 | 1.3291 | 1.3291 | 0.0 | 57.99 Neigh | 0.61788 | 0.61788 | 0.61788 | 0.0 | 26.96 Comm | 0.10789 | 0.10789 | 0.10789 | 0.0 | 4.71 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.03 Other | | 0.2362 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 348 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152776 -2230.7489 -2230.7489 1354.092 -1199.7096 1598.9726 3663.013 -2230.7489 0 1152800 -2230.7899 -2230.7899 44.214769 127.69209 25.214469 -20.262247 -2230.7899 0 1152900 -2230.7952 -2230.7952 1.6852808 9.003144 7.3182789 -11.26558 -2230.7952 0 1153000 -2230.7957 -2230.7957 1.9709719 0.84863481 5.6802173 -0.61593644 -2230.7957 0 1153100 -2230.7957 -2230.7957 -4.5279126 -8.7902695 -1.3692364 -3.4242318 -2230.7957 0 1153200 -2230.7957 -2230.7957 0.29198656 0.31546775 0.20895684 0.35153509 -2230.7957 0 1153300 -2230.7957 -2230.7957 -0.03840743 0.029002209 0.090196119 -0.23442062 -2230.7957 0 1153400 -2230.7957 -2230.7957 -0.11138643 -0.19829184 -0.074320748 -0.061546712 -2230.7957 0 1153454 -2230.7957 -2230.7957 -0.048485564 -0.061694233 -0.076805307 -0.0069571507 -2230.7957 0 Loop time of 3.06463 on 1 procs for 678 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.74893196 -2230.79569148 -2230.79569148 Force two-norm initial, final = 13.9755 0.000333822 Force max component initial, final = 12.0682 0.000253079 Final line search alpha, max atom move = 1 0.000253079 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7071 | 1.7071 | 1.7071 | 0.0 | 55.70 Neigh | 0.81843 | 0.81843 | 0.81843 | 0.0 | 26.71 Comm | 0.23795 | 0.23795 | 0.23795 | 0.0 | 7.76 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.03 Other | | 0.3 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48378 ave 48378 max 48378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48378 Ave neighs/atom = 417.052 Neighbor list builds = 366 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153454 -2229.9511 -2229.9511 1309.1826 -1003.7919 1355.7312 3575.6085 -2229.9511 0 1153500 -2229.9925 -2229.9925 171.10258 215.44512 -183.42465 481.28726 -2229.9925 0 1153600 -2229.9952 -2229.9952 -0.62402463 5.6721136 -6.388809 -1.1553784 -2229.9952 0 1153700 -2229.9953 -2229.9953 -0.89882773 -5.4477252 -0.90488087 3.6561229 -2229.9953 0 1153800 -2229.9953 -2229.9953 0.42496262 0.8634488 0.15764762 0.25379146 -2229.9953 0 1153900 -2229.9953 -2229.9953 -0.06063169 -0.029246671 -0.0958326 -0.0568158 -2229.9953 0 1154000 -2229.9953 -2229.9953 -0.1576928 -0.16958502 -0.050660295 -0.25283307 -2229.9953 0 1154100 -2229.9953 -2229.9953 -0.28167238 -0.29607018 -0.32947427 -0.21947268 -2229.9953 0 1154200 -2229.9953 -2229.9953 -0.091993956 0.1309689 -0.044712672 -0.36223809 -2229.9953 0 1154279 -2229.9953 -2229.9953 0.013851911 0.0028058541 0.011570069 0.02717981 -2229.9953 0 Loop time of 3.5651 on 1 procs for 825 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.95108113 -2229.99527272 -2229.99527272 Force two-norm initial, final = 13.2562 0.000149086 Force max component initial, final = 11.7832 8.95649e-05 Final line search alpha, max atom move = 1 8.95649e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1787 | 2.1787 | 2.1787 | 0.0 | 61.11 Neigh | 0.92674 | 0.92674 | 0.92674 | 0.0 | 25.99 Comm | 0.16033 | 0.16033 | 0.16033 | 0.0 | 4.50 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.03 Other | | 0.2981 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 323 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154279 -2229.2679 -2229.2679 1146.6725 -759.09275 1104.7277 3094.3827 -2229.2679 0 1154300 -2229.2959 -2229.2959 -456.6953 -99.027122 -530.29708 -740.7617 -2229.2959 0 1154400 -2229.3009 -2229.3009 39.975402 87.483349 75.707317 -43.264462 -2229.3009 0 1154500 -2229.3012 -2229.3012 -1.7398518 -2.6267167 -0.085980369 -2.5068584 -2229.3012 0 1154600 -2229.3012 -2229.3012 -1.1078831 -2.6264909 2.8338313 -3.5309896 -2229.3012 0 1154700 -2229.3012 -2229.3012 -0.41960549 -0.48090451 -0.44944639 -0.32846558 -2229.3012 0 1154800 -2229.3012 -2229.3012 0.066954688 0.2480908 -0.158992 0.11176527 -2229.3012 0 1154900 -2229.3012 -2229.3012 0.083893516 0.19078558 0.056861343 0.0040336242 -2229.3012 0 1155000 -2229.3012 -2229.3012 -7.1918703e-05 -0.00035986899 2.3926752e-06 0.00014172021 -2229.3012 0 1155016 -2229.3012 -2229.3012 -4.1146119e-07 2.4656409e-05 2.1856413e-05 -4.7747205e-05 -2229.3012 0 Loop time of 3.67027 on 1 procs for 737 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.26789172 -2229.3011713 -2229.3011713 Force two-norm initial, final = 11.3149 2.17533e-07 Force max component initial, final = 10.1999 1.57382e-07 Final line search alpha, max atom move = 1 1.57382e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4042 | 2.4042 | 2.4042 | 0.0 | 65.50 Neigh | 0.81783 | 0.81783 | 0.81783 | 0.0 | 22.28 Comm | 0.20546 | 0.20546 | 0.20546 | 0.0 | 5.60 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.03 Other | | 0.2416 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 278 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155016 -2228.7421 -2228.7421 878.89814 -540.30942 790.52369 2386.4802 -2228.7421 0 1155100 -2228.7618 -2228.7618 93.136577 180.17059 -8.4767169 107.71586 -2228.7618 0 1155200 -2228.7621 -2228.7621 -6.7421417 -58.427026 -15.533424 53.734025 -2228.7621 0 1155300 -2228.7622 -2228.7622 -10.7384 -7.0516518 -1.6491736 -23.514376 -2228.7622 0 1155400 -2228.7622 -2228.7622 -0.61619705 -2.7209961 3.2721223 -2.3997173 -2228.7622 0 1155500 -2228.7622 -2228.7622 -0.12756341 -0.49849705 -0.24172184 0.35752867 -2228.7622 0 1155600 -2228.7622 -2228.7622 -0.0040224707 0.0086048061 -0.047982871 0.027310653 -2228.7622 0 1155700 -2228.7622 -2228.7622 -0.00055803474 0.020896583 -0.0057762277 -0.01679446 -2228.7622 0 1155757 -2228.7622 -2228.7622 -0.0055464343 -0.0089406796 -0.0072935624 -0.00040506088 -2228.7622 0 Loop time of 4.02984 on 1 procs for 741 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.74213172 -2228.76216465 -2228.76216465 Force two-norm initial, final = 8.63326 5.11987e-05 Force max component initial, final = 7.86819 2.9484e-05 Final line search alpha, max atom move = 1 2.9484e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4533 | 2.4533 | 2.4533 | 0.0 | 60.88 Neigh | 1.1236 | 1.1236 | 1.1236 | 0.0 | 27.88 Comm | 0.13062 | 0.13062 | 0.13062 | 0.0 | 3.24 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.03 Other | | 0.321 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 350 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155757 -2228.3948 -2228.3948 564.09115 -387.26354 503.05999 1576.477 -2228.3948 0 1155800 -2228.4033 -2228.4033 -4.4601416 -86.319261 -15.766887 88.705723 -2228.4033 0 1155900 -2228.4037 -2228.4037 -14.952942 -18.134207 6.57713 -33.301749 -2228.4037 0 1156000 -2228.4037 -2228.4037 -0.20205925 2.1535498 -1.7022741 -1.0574534 -2228.4037 0 1156100 -2228.4037 -2228.4037 0.35676321 0.37455284 0.40012575 0.29561103 -2228.4037 0 1156200 -2228.4037 -2228.4037 0.24023234 0.21686467 0.13701967 0.3668127 -2228.4037 0 1156300 -2228.4037 -2228.4037 0.46572328 0.77603795 0.82138425 -0.20025236 -2228.4037 0 1156400 -2228.4037 -2228.4037 -0.012306863 0.33022399 -0.040012495 -0.32713209 -2228.4037 0 1156500 -2228.4037 -2228.4037 -0.00069540838 0.0035472926 -0.0026603729 -0.0029731448 -2228.4037 0 1156600 -2228.4037 -2228.4037 1.5545199e-06 5.5493613e-06 1.8570684e-06 -2.7428701e-06 -2228.4037 0 1156607 -2228.4037 -2228.4037 -1.4104648e-07 -2.524374e-07 3.397466e-07 -5.1044864e-07 -2228.4037 0 Loop time of 4.34353 on 1 procs for 850 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.39478928 -2228.40372586 -2228.40372586 Force two-norm initial, final = 5.70641 3.27174e-09 Force max component initial, final = 5.19853 1.68321e-09 Final line search alpha, max atom move = 1 1.68321e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9018 | 2.9018 | 2.9018 | 0.0 | 66.81 Neigh | 0.88191 | 0.88191 | 0.88191 | 0.0 | 20.30 Comm | 0.21295 | 0.21295 | 0.21295 | 0.0 | 4.90 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.03 Other | | 0.3455 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 290 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156607 -2228.237 -2228.237 264.66592 -177.60409 244.06415 727.53771 -2228.237 0 1156700 -2228.2389 -2228.2389 -11.384551 -15.081998 4.7162615 -23.787916 -2228.2389 0 1156800 -2228.2389 -2228.2389 -1.1109919 -0.040310607 0.068446569 -3.3611118 -2228.2389 0 1156900 -2228.2389 -2228.2389 -0.23395876 1.7234502 -1.5443387 -0.88098773 -2228.2389 0 1157000 -2228.2389 -2228.2389 0.0069000302 -0.18238114 0.040117724 0.16296351 -2228.2389 0 1157018 -2228.2389 -2228.2389 -0.018213671 -0.15386232 -0.026083973 0.12530528 -2228.2389 0 Loop time of 1.83728 on 1 procs for 411 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.23701055 -2228.23894817 -2228.23894817 Force two-norm initial, final = 2.64468 0.00102666 Force max component initial, final = 2.39939 0.00050747 Final line search alpha, max atom move = 1 0.00050747 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1865 | 1.1865 | 1.1865 | 0.0 | 64.58 Neigh | 0.43907 | 0.43907 | 0.43907 | 0.0 | 23.90 Comm | 0.068942 | 0.068942 | 0.068942 | 0.0 | 3.75 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.03 Other | | 0.1421 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 169 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157018 -2228.2709 -2228.2709 -46.450935 28.035394 -39.051261 -128.33694 -2228.2709 0 1157100 -2228.271 -2228.271 -4.0610487 -5.1883453 -0.17914075 -6.81566 -2228.271 0 1157200 -2228.271 -2228.271 -0.028604452 -0.0068459032 -0.0016076172 -0.077359835 -2228.271 0 1157300 -2228.271 -2228.271 -0.0058278265 -0.0075739015 -0.0061591388 -0.0037504393 -2228.271 0 1157400 -2228.271 -2228.271 0.0018672886 0.0025958416 0.0014135057 0.0015925186 -2228.271 0 1157500 -2228.271 -2228.271 0.00020684848 0.0019891391 -0.00085370453 -0.00051488915 -2228.271 0 1157600 -2228.271 -2228.271 6.4338414e-05 0.00012394047 2.6203076e-05 4.2871696e-05 -2228.271 0 1157607 -2228.271 -2228.271 -3.6017334e-05 -4.5918493e-05 -5.6848823e-05 -5.284687e-06 -2228.271 0 Loop time of 2.44088 on 1 procs for 589 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.27094741 -2228.27100368 -2228.27100368 Force two-norm initial, final = 0.459628 2.42471e-07 Force max component initial, final = 0.423275 1.87495e-07 Final line search alpha, max atom move = 1 1.87495e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8039 | 1.8039 | 1.8039 | 0.0 | 73.90 Neigh | 0.25801 | 0.25801 | 0.25801 | 0.0 | 10.57 Comm | 0.090596 | 0.090596 | 0.090596 | 0.0 | 3.71 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.020334 | 0.020334 | 0.020334 | 0.0 | 0.83 Other | | 0.2679 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157607 -2228.4962 -2228.4962 -370.79709 188.3456 -311.60024 -989.13663 -2228.4962 0 1157700 -2228.4996 -2228.4996 0.57657804 7.5644622 -13.12566 7.2909316 -2228.4996 0 1157800 -2228.4996 -2228.4996 -1.3228713 -3.6697711 0.82265501 -1.1214977 -2228.4996 0 1157900 -2228.4996 -2228.4996 -2.1711465 -1.0948692 -2.8496014 -2.5689689 -2228.4996 0 1158000 -2228.4996 -2228.4996 0.050589251 0.048725259 0.64632016 -0.54327767 -2228.4996 0 1158100 -2228.4996 -2228.4996 0.11412018 -0.048662109 0.34375393 0.04726873 -2228.4996 0 1158200 -2228.4996 -2228.4996 -0.079916468 -0.10914215 -0.053673904 -0.076933353 -2228.4996 0 1158300 -2228.4996 -2228.4996 -0.0077287319 0.0024372796 0.0025542346 -0.02817771 -2228.4996 0 1158400 -2228.4996 -2228.4996 -4.5758126e-05 -2.9367882e-05 -6.5319086e-05 -4.2587411e-05 -2228.4996 0 1158500 -2228.4996 -2228.4996 -1.2593144e-05 -1.834469e-05 -1.8235491e-05 -1.1992513e-06 -2228.4996 0 1158504 -2228.4996 -2228.4996 7.3043569e-06 5.2037176e-06 6.3023389e-06 1.0407014e-05 -2228.4996 0 Loop time of 4.22496 on 1 procs for 897 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.49616213 -2228.49963287 -2228.49963287 Force two-norm initial, final = 3.53631 4.37649e-08 Force max component initial, final = 3.26229 3.43239e-08 Final line search alpha, max atom move = 1 3.43239e-08 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0609 | 3.0609 | 3.0609 | 0.0 | 72.45 Neigh | 0.57162 | 0.57162 | 0.57162 | 0.0 | 13.53 Comm | 0.16389 | 0.16389 | 0.16389 | 0.0 | 3.88 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.03 Other | | 0.4271 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 244 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158504 -2228.9074 -2228.9074 -605.53284 435.25165 -546.85428 -1704.9959 -2228.9074 0 1158600 -2228.9186 -2228.9186 -10.816534 0.88632364 -25.022993 -8.3129318 -2228.9186 0 1158700 -2228.9188 -2228.9188 0.61066478 0.2889355 2.1747255 -0.63166669 -2228.9188 0 1158800 -2228.9188 -2228.9188 2.6907752 3.079359 3.7910922 1.2018745 -2228.9188 0 1158900 -2228.9188 -2228.9188 0.17554349 0.16016481 -0.0150859 0.38155157 -2228.9188 0 1159000 -2228.9188 -2228.9188 -0.099397307 -0.00547436 -0.24200697 -0.050710587 -2228.9188 0 1159100 -2228.9188 -2228.9188 0.14386048 0.38453656 0.16642088 -0.119376 -2228.9188 0 1159142 -2228.9188 -2228.9188 0.0096646429 0.0058576991 -0.0036541489 0.026790379 -2228.9188 0 Loop time of 3.09385 on 1 procs for 638 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.907435 -2228.91878914 -2228.91878914 Force two-norm initial, final = 6.18896 0.000135066 Force max component initial, final = 5.62283 8.83527e-05 Final line search alpha, max atom move = 1 8.83527e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0629 | 2.0629 | 2.0629 | 0.0 | 66.68 Neigh | 0.65752 | 0.65752 | 0.65752 | 0.0 | 21.25 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 3.66 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.03 Other | | 0.2593 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 252 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159142 -2229.4902 -2229.4902 -900.53961 561.10742 -812.69052 -2450.0357 -2229.4902 0 1159200 -2229.5118 -2229.5118 -9.8453977 -10.096247 -7.6361077 -11.803838 -2229.5118 0 1159300 -2229.5129 -2229.5129 2.8809744 4.4072615 1.2473219 2.9883396 -2229.5129 0 1159400 -2229.5129 -2229.5129 -0.22320131 0.91388267 -7.6965057 6.1130191 -2229.5129 0 1159500 -2229.5129 -2229.5129 1.955597 2.7702744 0.60087753 2.4956391 -2229.5129 0 1159600 -2229.5129 -2229.5129 0.066606205 1.967159 -1.5720745 -0.19526598 -2229.5129 0 1159700 -2229.5129 -2229.5129 -0.17891261 -0.5036616 0.18004564 -0.21312188 -2229.5129 0 1159800 -2229.5129 -2229.5129 -0.040420914 0.068844834 -0.28424611 0.094138534 -2229.5129 0 1159900 -2229.5129 -2229.5129 0.030727788 -0.014996448 0.080069631 0.02711018 -2229.5129 0 1160000 -2229.5129 -2229.5129 0.0038171614 0.011510482 -0.0015352859 0.0014762882 -2229.5129 0 1160100 -2229.5129 -2229.5129 0.0027017624 0.0019342635 0.0025433698 0.003627654 -2229.5129 0 1160149 -2229.5129 -2229.5129 0.0049414712 0.0040530489 0.0096680898 0.0011032749 -2229.5129 0 Loop time of 4.63651 on 1 procs for 1007 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.49016056 -2229.51293978 -2229.51293978 Force two-norm initial, final = 8.86556 3.50769e-05 Force max component initial, final = 8.07879 3.18747e-05 Final line search alpha, max atom move = 1 3.18747e-05 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2721 | 3.2721 | 3.2721 | 0.0 | 70.57 Neigh | 0.65555 | 0.65555 | 0.65555 | 0.0 | 14.14 Comm | 0.18403 | 0.18403 | 0.18403 | 0.0 | 3.97 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.03 Other | | 0.5232 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 296 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160149 -2230.2163 -2230.2163 -1081.6882 770.99335 -1048.7187 -2967.3391 -2230.2163 0 1160200 -2230.2489 -2230.2489 24.799676 122.75379 -88.515083 40.16032 -2230.2489 0 1160300 -2230.2507 -2230.2507 -118.35654 -189.5297 -192.31331 26.773389 -2230.2507 0 1160400 -2230.2508 -2230.2508 -2.9821726 -9.5193623 14.132908 -13.560063 -2230.2508 0 1160500 -2230.2508 -2230.2508 2.2459264 4.2611139 0.1024144 2.374251 -2230.2508 0 1160600 -2230.2508 -2230.2508 0.51464677 1.1707381 0.3037241 0.069478152 -2230.2508 0 1160700 -2230.2508 -2230.2508 0.024328804 0.088163248 0.10766674 -0.12284358 -2230.2508 0 1160800 -2230.2508 -2230.2508 -0.10213958 -0.28821411 0.1526743 -0.17087892 -2230.2508 0 1160900 -2230.2508 -2230.2508 -0.24410886 -0.42557909 -0.096256895 -0.2104906 -2230.2508 0 1161000 -2230.2508 -2230.2508 -0.011292091 -0.015968618 0.03936103 -0.057268685 -2230.2508 0 1161100 -2230.2508 -2230.2508 0.08411864 0.065660259 0.098199148 0.088496515 -2230.2508 0 1161200 -2230.2508 -2230.2508 -0.04234074 0.021688819 -0.04956281 -0.099148228 -2230.2508 0 1161300 -2230.2508 -2230.2508 -0.0080973078 -0.0066721318 -0.013069069 -0.0045507227 -2230.2508 0 1161400 -2230.2508 -2230.2508 0.00061258938 0.00041429474 0.00049576475 0.00092770864 -2230.2508 0 1161500 -2230.2508 -2230.2508 -5.3878448e-05 -0.00010291827 5.3882706e-05 -0.00011259978 -2230.2508 0 1161517 -2230.2508 -2230.2508 -0.00014222303 -0.00022869559 -0.00017685505 -2.111846e-05 -2230.2508 0 Loop time of 5.00603 on 1 procs for 1368 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.21628592 -2230.25083159 -2230.25083159 Force two-norm initial, final = 10.8733 1.17423e-06 Force max component initial, final = 9.78269 7.53717e-07 Final line search alpha, max atom move = 1 7.53717e-07 Iterations, force evaluations = 1368 2736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5285 | 3.5285 | 3.5285 | 0.0 | 70.48 Neigh | 0.79785 | 0.79785 | 0.79785 | 0.0 | 15.94 Comm | 0.22713 | 0.22713 | 0.22713 | 0.0 | 4.54 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.01 Modify | 0.0016553 | 0.0016553 | 0.0016553 | 0.0 | 0.03 Other | | 0.4505 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 322 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161517 -2231.0314 -2231.0314 -1218.1162 948.57066 -1282.9425 -3319.9766 -2231.0314 0 1161600 -2231.0733 -2231.0733 -4.208201 -38.152938 -8.6932833 34.221619 -2231.0733 0 1161700 -2231.0744 -2231.0744 1.1428366 -1.4692824 3.8278841 1.0699082 -2231.0744 0 1161800 -2231.0745 -2231.0745 -2.1664147 -9.8357565 -1.4336098 4.7701224 -2231.0745 0 1161900 -2231.0745 -2231.0745 -0.27601875 1.4974694 -1.3166351 -1.0088906 -2231.0745 0 1162000 -2231.0745 -2231.0745 -0.097277473 -2.0389297 0.71348969 1.0336075 -2231.0745 0 1162100 -2231.0745 -2231.0745 -0.0020454549 -0.40963388 0.31937418 0.084123334 -2231.0745 0 1162200 -2231.0745 -2231.0745 0.11255205 -0.086466101 0.013488218 0.41063404 -2231.0745 0 1162300 -2231.0745 -2231.0745 0.035611616 -0.091014543 0.16625374 0.031595649 -2231.0745 0 1162353 -2231.0745 -2231.0745 -0.0092805071 -0.0022337217 -0.00037495775 -0.025232842 -2231.0745 0 Loop time of 3.97101 on 1 procs for 836 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.03136584 -2231.07447903 -2231.07447903 Force two-norm initial, final = 12.3478 0.000182253 Force max component initial, final = 10.9428 8.31727e-05 Final line search alpha, max atom move = 1 8.31727e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3589 | 2.3589 | 2.3589 | 0.0 | 59.40 Neigh | 1.1719 | 1.1719 | 1.1719 | 0.0 | 29.51 Comm | 0.17897 | 0.17897 | 0.17897 | 0.0 | 4.51 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.03 Other | | 0.26 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 Neighbor list builds = 421 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162353 -2231.8434 -2231.8434 -1182.3756 1175.1502 -1481.7054 -3240.5716 -2231.8434 0 1162400 -2231.8822 -2231.8822 28.9248 5.6101076 3.7580337 77.406259 -2231.8822 0 1162500 -2231.8851 -2231.8851 11.070123 11.497397 27.007294 -5.2943223 -2231.8851 0 1162600 -2231.8852 -2231.8852 -12.83112 -50.462828 -3.9552535 15.924722 -2231.8852 0 1162700 -2231.8852 -2231.8852 0.82002417 3.6485971 -2.1570654 0.96854076 -2231.8852 0 1162800 -2231.8852 -2231.8852 0.25382123 3.3795102 0.05341694 -2.6714634 -2231.8852 0 1162900 -2231.8852 -2231.8852 0.35859446 0.57746586 -0.15558419 0.65390172 -2231.8852 0 1163000 -2231.8852 -2231.8852 0.19327981 0.39769963 0.054401694 0.1277381 -2231.8852 0 1163100 -2231.8852 -2231.8852 0.0026476769 0.022309659 0.0054787829 -0.019845411 -2231.8852 0 1163200 -2231.8852 -2231.8852 0.031705916 0.035970009 0.070468119 -0.011320379 -2231.8852 0 1163300 -2231.8852 -2231.8852 0.0039855139 -0.01430164 0.018247327 0.0080108546 -2231.8852 0 1163400 -2231.8852 -2231.8852 -0.0055304253 -0.0021937411 -0.0069471723 -0.0074503626 -2231.8852 0 1163411 -2231.8852 -2231.8852 -0.00052790383 0.011479548 -0.012108561 -0.00095469852 -2231.8852 0 Loop time of 4.08732 on 1 procs for 1058 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.84337385 -2231.88521529 -2231.88521529 Force two-norm initial, final = 12.5602 5.88548e-05 Force max component initial, final = 10.6783 3.98956e-05 Final line search alpha, max atom move = 1 3.98956e-05 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8536 | 2.8536 | 2.8536 | 0.0 | 69.82 Neigh | 0.79736 | 0.79736 | 0.79736 | 0.0 | 19.51 Comm | 0.12051 | 0.12051 | 0.12051 | 0.0 | 2.95 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.03 Other | | 0.3144 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 408 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163411 -2232.502 -2232.502 -925.07318 1389.7356 -1621.6026 -2543.3525 -2232.502 0 1163500 -2232.5278 -2232.5278 -44.463518 54.156168 -19.143005 -168.40372 -2232.5278 0 1163600 -2232.529 -2232.529 3.3838777 3.077979 2.7238857 4.3497684 -2232.529 0 1163700 -2232.5291 -2232.5291 -0.32039079 -0.37688962 -0.4817537 -0.10252904 -2232.5291 0 1163800 -2232.5291 -2232.5291 0.59364937 0.18849167 0.58306263 1.0093938 -2232.5291 0 1163900 -2232.5291 -2232.5291 -0.24815924 0.13088144 -0.90810366 0.032744498 -2232.5291 0 1164000 -2232.5291 -2232.5291 -0.04343612 -0.11344377 -0.038384365 0.021519779 -2232.5291 0 1164100 -2232.5291 -2232.5291 -0.0005424278 0.022301106 -0.02641603 0.0024876413 -2232.5291 0 1164141 -2232.5291 -2232.5291 0.0021146711 0.0041896415 -0.0037612134 0.0059155853 -2232.5291 0 Loop time of 2.70082 on 1 procs for 730 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 = -2232.50201954 -2232.52908663 -2232.52908663 Force two-norm initial, final = 11.0844 6.16654e-05 Force max component initial, final = 8.37885 1.94895e-05 Final line search alpha, max atom move = 1 1.94895e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7924 | 1.7924 | 1.7924 | 0.0 | 66.36 Neigh | 0.58779 | 0.58779 | 0.58779 | 0.0 | 21.76 Comm | 0.10094 | 0.10094 | 0.10094 | 0.0 | 3.74 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.03 Other | | 0.2187 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48560 ave 48560 max 48560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48560 Ave neighs/atom = 418.621 Neighbor list builds = 336 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164141 -2232.8042 -2232.8042 -401.2013 1592.9066 -1650.8926 -1145.6178 -2232.8042 0 1164200 -2232.8105 -2232.8105 5.3704299 9.6036605 -4.6429472 11.150576 -2232.8105 0 1164300 -2232.8107 -2232.8107 1.9597371 -0.10170184 4.6511506 1.3297624 -2232.8107 0 1164400 -2232.8107 -2232.8107 0.013523748 0.38499209 0.1156082 -0.46002904 -2232.8107 0 1164500 -2232.8107 -2232.8107 -0.98830163 -2.294958 1.5762393 -2.2461862 -2232.8107 0 1164600 -2232.8107 -2232.8107 -0.021840977 -0.019446735 -0.022511133 -0.023565064 -2232.8107 0 1164700 -2232.8107 -2232.8107 0.0087211336 -0.011682687 0.012341293 0.025504795 -2232.8107 0 1164800 -2232.8107 -2232.8107 0.00029041085 -0.0046208616 0.0018662348 0.0036258593 -2232.8107 0 1164900 -2232.8107 -2232.8107 6.6930812e-05 -8.7956298e-06 0.00023859121 -2.9003142e-05 -2232.8107 0 1165000 -2232.8107 -2232.8107 -0.00015001538 0.00045231687 -0.00067965109 -0.00022271193 -2232.8107 0 1165029 -2232.8107 -2232.8107 -2.5676344e-05 -0.00016149011 0.00017991905 -9.5457973e-05 -2232.8107 0 Loop time of 3.01354 on 1 procs for 888 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.80423227 -2232.81073524 -2232.81073524 Force two-norm initial, final = 8.48442 8.5677e-07 Force max component initial, final = 5.43773 5.92704e-07 Final line search alpha, max atom move = 1 5.92704e-07 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.234 | 2.234 | 2.234 | 0.0 | 74.13 Neigh | 0.45144 | 0.45144 | 0.45144 | 0.0 | 14.98 Comm | 0.12631 | 0.12631 | 0.12631 | 0.0 | 4.19 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.03 Other | | 0.2006 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 215 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165029 -2232.5462 -2232.5462 407.88323 1713.0276 -1533.2298 1043.8519 -2232.5462 0 1165100 -2232.5514 -2232.5514 13.203124 -34.581018 42.185742 32.00465 -2232.5514 0 1165200 -2232.5515 -2232.5515 7.7155844 8.8868323 6.8925033 7.3674177 -2232.5515 0 1165300 -2232.5515 -2232.5515 0.92136828 -0.87781022 0.39645768 3.2454574 -2232.5515 0 1165400 -2232.5515 -2232.5515 -1.5622656 -1.2094893 -2.5383471 -0.93896035 -2232.5515 0 1165500 -2232.5515 -2232.5515 0.058010088 -0.0070366216 0.12727604 0.053790845 -2232.5515 0 1165600 -2232.5515 -2232.5515 -0.12738444 -0.19916056 -0.13332291 -0.049669852 -2232.5515 0 1165637 -2232.5515 -2232.5515 0.0031009718 0.013092635 0.014144954 -0.017934673 -2232.5515 0 Loop time of 2.09003 on 1 procs for 608 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 = -2232.54622474 -2232.55149843 -2232.55149843 Force two-norm initial, final = 8.34816 0.000129855 Force max component initial, final = 5.64195 5.90678e-05 Final line search alpha, max atom move = 1 5.90678e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.342 | 1.342 | 1.342 | 0.0 | 64.21 Neigh | 0.44014 | 0.44014 | 0.44014 | 0.0 | 21.06 Comm | 0.08833 | 0.08833 | 0.08833 | 0.0 | 4.23 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.03 Other | | 0.2187 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 210 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165637 -2231.6323 -2231.6323 1370.2746 1658.6758 -1281.4493 3733.5973 -2231.6323 0 1165700 -2231.682 -2231.682 -31.599939 -39.728638 -34.376491 -20.69469 -2231.682 0 1165800 -2231.6833 -2231.6833 1.8144365 -9.7928145 6.2706745 8.9654495 -2231.6833 0 1165900 -2231.6834 -2231.6834 -15.080302 -14.927177 -13.665421 -16.648309 -2231.6834 0 1166000 -2231.6834 -2231.6834 3.7689626 0.33394255 5.4214301 5.5515153 -2231.6834 0 1166100 -2231.6834 -2231.6834 0.0010458559 -1.1276149 -0.71137546 1.8421279 -2231.6834 0 1166200 -2231.6834 -2231.6834 0.29088548 0.37244024 -0.53799445 1.0382107 -2231.6834 0 1166300 -2231.6834 -2231.6834 -0.03548895 -0.19909122 0.11850694 -0.025882568 -2231.6834 0 1166400 -2231.6834 -2231.6834 0.009151645 0.012572798 0.026537163 -0.011655026 -2231.6834 0 1166500 -2231.6834 -2231.6834 -0.012109061 0.01208315 -0.050993796 0.0025834623 -2231.6834 0 1166600 -2231.6834 -2231.6834 0.025536368 0.019409978 0.038200653 0.018998472 -2231.6834 0 1166700 -2231.6834 -2231.6834 0.0005587225 -0.0002031619 -0.00015324988 0.0020325793 -2231.6834 0 1166800 -2231.6834 -2231.6834 2.7563211e-06 8.2275755e-06 3.4201684e-06 -3.3787805e-06 -2231.6834 0 1166856 -2231.6834 -2231.6834 8.664146e-06 4.4831984e-05 -1.9612772e-05 7.7322587e-07 -2231.6834 0 Loop time of 5.19037 on 1 procs for 1219 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.63229605 -2231.68340524 -2231.68340524 Force two-norm initial, final = 14.3453 1.63711e-07 Force max component initial, final = 12.2977 1.47688e-07 Final line search alpha, max atom move = 1 1.47688e-07 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5509 | 3.5509 | 3.5509 | 0.0 | 68.41 Neigh | 0.93295 | 0.93295 | 0.93295 | 0.0 | 17.97 Comm | 0.22669 | 0.22669 | 0.22669 | 0.0 | 4.37 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.01 Modify | 0.0016956 | 0.0016956 | 0.0016956 | 0.0 | 0.03 Other | | 0.4778 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 343 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166856 -2230.1651 -2230.1651 2266.8797 1435.041 -938.07484 6303.6728 -2230.1651 0 1166900 -2230.2919 -2230.2919 -84.066874 -145.0869 4.8594113 -111.97313 -2230.2919 0 1167000 -2230.2999 -2230.2999 4.0815204 9.3341727 22.354018 -19.44363 -2230.2999 0 1167100 -2230.3 -2230.3 21.678399 16.349958 30.014424 18.670815 -2230.3 0 1167200 -2230.3001 -2230.3001 0.13395778 3.2373766 1.0931989 -3.9287022 -2230.3001 0 1167300 -2230.3001 -2230.3001 1.116456 1.3333649 0.7761619 1.2398412 -2230.3001 0 1167400 -2230.3001 -2230.3001 0.04924271 -0.35388065 0.62967938 -0.1280706 -2230.3001 0 1167500 -2230.3001 -2230.3001 -0.31165452 -0.52632619 -1.5895027 1.1808653 -2230.3001 0 1167600 -2230.3001 -2230.3001 -0.00025307829 -0.00042342512 -0.00011951921 -0.00021629055 -2230.3001 0 1167648 -2230.3001 -2230.3001 0.014004066 0.02362829 0.0050504603 0.013333448 -2230.3001 0 Loop time of 3.61555 on 1 procs for 792 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.16513675 -2230.3000832 -2230.3000832 Force two-norm initial, final = 21.9674 9.10443e-05 Force max component initial, final = 20.7683 7.78784e-05 Final line search alpha, max atom move = 1 7.78784e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2072 | 2.2072 | 2.2072 | 0.0 | 61.05 Neigh | 0.96932 | 0.96932 | 0.96932 | 0.0 | 26.81 Comm | 0.17328 | 0.17328 | 0.17328 | 0.0 | 4.79 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.03 Other | | 0.2646 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 382 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167648 -2228.3873 -2228.3873 2885.4042 1056.0979 -609.29264 8209.4074 -2228.3873 0 1167700 -2228.5918 -2228.5918 -100.41798 -215.65234 333.23656 -418.83817 -2228.5918 0 1167800 -2228.6003 -2228.6003 124.53036 -122.09802 358.37436 137.31475 -2228.6003 0 1167900 -2228.6006 -2228.6006 6.8794071 19.662946 14.236159 -13.260884 -2228.6006 0 1168000 -2228.6006 -2228.6006 -0.13176861 -5.5808472 -2.7898145 7.9753559 -2228.6006 0 1168100 -2228.6007 -2228.6007 -0.16090694 0.021938911 -0.28127193 -0.22338782 -2228.6007 0 1168200 -2228.6007 -2228.6007 0.65010102 1.662102 1.0110735 -0.7228725 -2228.6007 0 1168232 -2228.6007 -2228.6007 0.079705056 0.10717471 0.069394313 0.06254615 -2228.6007 0 Loop time of 2.21955 on 1 procs for 584 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.3873219 -2228.60065556 -2228.60065556 Force two-norm initial, final = 27.9263 0.00084794 Force max component initial, final = 27.0581 0.000353462 Final line search alpha, max atom move = 1 0.000353462 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3436 | 1.3436 | 1.3436 | 0.0 | 60.54 Neigh | 0.64297 | 0.64297 | 0.64297 | 0.0 | 28.97 Comm | 0.093325 | 0.093325 | 0.093325 | 0.0 | 4.20 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.03 Other | | 0.1388 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 352 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168232 -2226.5395 -2226.5395 3114.4573 633.09034 -354.13601 9064.4177 -2226.5395 0 1168300 -2226.7844 -2226.7844 -115.27371 -119.7047 -16.345003 -209.77142 -2226.7844 0 1168400 -2226.7909 -2226.7909 -48.991455 -115.82086 11.157476 -42.31098 -2226.7909 0 1168500 -2226.7911 -2226.7911 4.0067584 2.8097448 0.51052576 8.7000046 -2226.7911 0 1168600 -2226.7911 -2226.7911 -12.141069 -30.72968 36.237024 -41.930552 -2226.7911 0 1168700 -2226.7912 -2226.7912 -2.7222497 -7.2496617 0.75301139 -1.6700989 -2226.7912 0 1168800 -2226.7912 -2226.7912 0.12786961 0.25930705 -0.020546336 0.14484814 -2226.7912 0 1168900 -2226.7912 -2226.7912 0.031092267 -0.0075098996 0.061741016 0.039045684 -2226.7912 0 1169000 -2226.7912 -2226.7912 -0.0012167419 -0.01734266 0.012607779 0.0010846558 -2226.7912 0 1169100 -2226.7912 -2226.7912 9.56516e-05 -0.00089513473 0.0014805956 -0.0002985061 -2226.7912 0 1169200 -2226.7912 -2226.7912 4.8695917e-05 2.7027359e-05 4.1968712e-05 7.709168e-05 -2226.7912 0 1169237 -2226.7912 -2226.7912 -2.7450121e-05 -9.7253546e-05 8.441375e-05 -6.9510567e-05 -2226.7912 0 Loop time of 3.21178 on 1 procs for 1005 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.53951772 -2226.79117259 -2226.79117259 Force two-norm initial, final = 30.6111 4.84489e-07 Force max component initial, final = 29.8922 3.20945e-07 Final line search alpha, max atom move = 1 3.20945e-07 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1098 | 2.1098 | 2.1098 | 0.0 | 65.69 Neigh | 0.66196 | 0.66196 | 0.66196 | 0.0 | 20.61 Comm | 0.20333 | 0.20333 | 0.20333 | 0.0 | 6.33 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.03 Other | | 0.2354 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 444 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169237 -2224.7739 -2224.7739 3073.1782 237.92155 -174.31305 9155.9262 -2224.7739 0 1169300 -2225.0177 -2225.0177 -42.13268 -93.904208 16.121075 -48.614907 -2225.0177 0 1169400 -2225.0239 -2225.0239 70.219332 75.136643 52.158895 83.362458 -2225.0239 0 1169500 -2225.0244 -2225.0244 -6.6493216 10.211753 -9.3309607 -20.828757 -2225.0244 0 1169600 -2225.0244 -2225.0244 3.3822474 1.0672 -4.6592723 13.738815 -2225.0244 0 1169700 -2225.0245 -2225.0245 3.883964 4.4242519 6.9912649 0.23637533 -2225.0245 0 1169800 -2225.0245 -2225.0245 0.72596153 1.6203825 -0.11264451 0.67014662 -2225.0245 0 1169900 -2225.0245 -2225.0245 0.47299287 0.82105928 0.29216668 0.30575265 -2225.0245 0 1169944 -2225.0245 -2225.0245 0.031552579 0.035363511 0.0093609189 0.049933308 -2225.0245 0 Loop time of 3.03331 on 1 procs for 707 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 = -2224.77394994 -2225.02446734 -2225.02446734 Force two-norm initial, final = 30.8386 0.000709148 Force max component initial, final = 30.2118 0.000164754 Final line search alpha, max atom move = 1 0.000164754 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5456 | 1.5456 | 1.5456 | 0.0 | 50.95 Neigh | 1.1427 | 1.1427 | 1.1427 | 0.0 | 37.67 Comm | 0.10482 | 0.10482 | 0.10482 | 0.0 | 3.46 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.03 Other | | 0.2392 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 509 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169944 -2223.1705 -2223.1705 2867.3429 -16.327703 -62.526008 8680.8825 -2223.1705 0 1170000 -2223.3855 -2223.3855 26.221451 78.31284 66.413571 -66.062058 -2223.3855 0 1170100 -2223.3925 -2223.3925 -39.823125 48.163825 -103.56919 -64.064007 -2223.3925 0 1170200 -2223.3928 -2223.3928 -5.3893587 13.4699 -1.4663252 -28.17165 -2223.3928 0 1170300 -2223.3928 -2223.3928 0.1598391 0.78278549 -0.6799497 0.37668153 -2223.3928 0 1170400 -2223.3928 -2223.3928 -0.56953425 0.55545442 -2.1198712 -0.14418592 -2223.3928 0 1170500 -2223.3928 -2223.3928 0.086963044 -0.037213222 0.19039609 0.10770626 -2223.3928 0 1170600 -2223.3928 -2223.3928 -0.04652759 -0.037913455 -0.042137023 -0.059532291 -2223.3928 0 1170680 -2223.3928 -2223.3928 -0.14243483 -0.13872597 -0.081467091 -0.20711144 -2223.3928 0 Loop time of 2.90909 on 1 procs for 736 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 = -2223.1704673 -2223.39280724 -2223.39280724 Force two-norm initial, final = 29.2248 0.000868238 Force max component initial, final = 28.6621 0.0006838 Final line search alpha, max atom move = 1 0.0006838 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5434 | 1.5434 | 1.5434 | 0.0 | 53.05 Neigh | 0.97266 | 0.97266 | 0.97266 | 0.0 | 33.44 Comm | 0.12582 | 0.12582 | 0.12582 | 0.0 | 4.33 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.03 Other | | 0.2663 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 466 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170680 -2221.7553 -2221.7553 2565.7248 -197.90714 -17.206748 7912.2882 -2221.7553 0 1170700 -2221.9166 -2221.9166 549.71665 343.80068 325.26201 980.08728 -2221.9166 0 1170800 -2221.9383 -2221.9383 46.858571 230.08661 47.38557 -136.89647 -2221.9383 0 1170900 -2221.939 -2221.939 -5.4329616 1.2224162 -17.023139 -0.49816149 -2221.939 0 1171000 -2221.9391 -2221.9391 -0.54439616 -1.282002 -1.4301626 1.0789761 -2221.9391 0 1171100 -2221.9391 -2221.9391 -7.3784768 -20.001062 -7.2136497 5.0792812 -2221.9391 0 1171200 -2221.9391 -2221.9391 -0.71385339 -0.57868307 -1.0631574 -0.49971972 -2221.9391 0 1171233 -2221.9391 -2221.9391 -0.10007595 -0.026322656 -0.1112493 -0.1626559 -2221.9391 0 Loop time of 2.40492 on 1 procs for 553 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 = -2221.75527333 -2221.93908919 -2221.93908919 Force two-norm initial, final = 26.6428 0.000999802 Force max component initial, final = 26.1399 0.000537357 Final line search alpha, max atom move = 1 0.000537357 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.284 | 1.284 | 1.284 | 0.0 | 53.39 Neigh | 0.83663 | 0.83663 | 0.83663 | 0.0 | 34.79 Comm | 0.11997 | 0.11997 | 0.11997 | 0.0 | 4.99 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.03 Other | | 0.1636 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 439 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171233 -2222.1591 -2222.1591 -367.66938 -107.34841 107.53931 -1103.199 -2222.1591 0 1171300 -2222.1631 -2222.1631 -44.270077 15.840117 -95.714344 -52.936003 -2222.1631 0 1171400 -2222.1632 -2222.1632 0.92173705 -0.96447682 -0.96191964 4.6916076 -2222.1632 0 1171500 -2222.1632 -2222.1632 0.77129653 0.45438371 0.62338855 1.2361173 -2222.1632 0 1171600 -2222.1632 -2222.1632 0.21018728 0.22415475 0.64600093 -0.23959384 -2222.1632 0 1171700 -2222.1632 -2222.1632 -0.53728193 -0.58957979 -0.019354507 -1.0029115 -2222.1632 0 1171800 -2222.1632 -2222.1632 -0.00055322823 0.0012318257 -0.001740307 -0.0011512034 -2222.1632 0 1171900 -2222.1632 -2222.1632 -0.00013735285 -0.00011686066 -0.00022293496 -7.2262935e-05 -2222.1632 0 1172000 -2222.1632 -2222.1632 3.0145152e-08 -2.1614003e-07 -2.511288e-07 5.5770428e-07 -2222.1632 0 1172045 -2222.1632 -2222.1632 7.4298996e-08 1.5103668e-07 7.4457915e-08 -2.5976076e-09 -2222.1632 0 Loop time of 2.61525 on 1 procs for 812 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 = -2222.15905195 -2222.16322126 -2222.16322126 Force two-norm initial, final = 3.74711 5.86849e-10 Force max component initial, final = 3.64671 4.99222e-10 Final line search alpha, max atom move = 1 4.99222e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9316 | 1.9316 | 1.9316 | 0.0 | 73.86 Neigh | 0.42076 | 0.42076 | 0.42076 | 0.0 | 16.09 Comm | 0.066992 | 0.066992 | 0.066992 | 0.0 | 2.56 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.03 Other | | 0.1949 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 242 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172045 -2220.7628 -2220.7628 2240.9134 -266.79956 33.993111 6955.5466 -2220.7628 0 1172100 -2220.899 -2220.899 -3.3637997 -65.237085 -52.289791 107.43548 -2220.899 0 1172200 -2220.9044 -2220.9044 -25.849123 -36.067478 -23.952252 -17.52764 -2220.9044 0 1172300 -2220.9048 -2220.9048 -5.2272521 -23.454567 6.5038369 1.268974 -2220.9048 0 1172400 -2220.9048 -2220.9048 -5.006768 -5.5863151 -7.2674179 -2.166571 -2220.9048 0 1172500 -2220.9048 -2220.9048 -0.48927027 -0.7552198 -0.4382325 -0.27435851 -2220.9048 0 1172600 -2220.9048 -2220.9048 0.22141548 0.22297016 0.61454312 -0.17326683 -2220.9048 0 1172700 -2220.9048 -2220.9048 0.028477982 0.041565626 0.0083671404 0.03550118 -2220.9048 0 1172800 -2220.9048 -2220.9048 0.039313486 0.051763089 0.029612078 0.036565293 -2220.9048 0 1172825 -2220.9048 -2220.9048 -0.020315163 -0.0059362837 -0.029059207 -0.025949998 -2220.9048 0 Loop time of 2.96625 on 1 procs for 780 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 = -2220.76279642 -2220.9047878 -2220.9047878 Force two-norm initial, final = 23.4292 0.000132307 Force max component initial, final = 22.99 9.60922e-05 Final line search alpha, max atom move = 1 9.60922e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8846 | 1.8846 | 1.8846 | 0.0 | 63.53 Neigh | 0.70589 | 0.70589 | 0.70589 | 0.0 | 23.80 Comm | 0.12667 | 0.12667 | 0.12667 | 0.0 | 4.27 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.03 Other | | 0.2481 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 372 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172825 -2219.7342 -2219.7342 1872.5766 -352.20015 38.32237 5931.6074 -2219.7342 0 1172900 -2219.8365 -2219.8365 1.4770112 61.238573 55.571518 -112.37906 -2219.8365 0 1173000 -2219.8386 -2219.8386 -17.574377 -68.537432 15.155249 0.65905222 -2219.8386 0 1173100 -2219.8387 -2219.8387 -1.5669024 6.0580728 -5.6133148 -5.1454652 -2219.8387 0 1173200 -2219.8388 -2219.8388 0.44367169 3.8720972 -1.6863336 -0.85474852 -2219.8388 0 1173300 -2219.8388 -2219.8388 -2.3162805 -3.7181082 0.27850046 -3.5092336 -2219.8388 0 1173400 -2219.8388 -2219.8388 -1.5251457 -3.7877058 -1.7662659 0.97853464 -2219.8388 0 1173500 -2219.8388 -2219.8388 -0.010162087 0.0061226292 0.0038320818 -0.040440971 -2219.8388 0 1173586 -2219.8388 -2219.8388 0.02307975 0.0010930401 0.039756071 0.028390138 -2219.8388 0 Loop time of 2.88524 on 1 procs for 761 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 = -2219.7342381 -2219.83875957 -2219.83875957 Force two-norm initial, final = 20.004 0.000177243 Force max component initial, final = 19.6156 0.000131523 Final line search alpha, max atom move = 1 0.000131523 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6632 | 1.6632 | 1.6632 | 0.0 | 57.64 Neigh | 0.86268 | 0.86268 | 0.86268 | 0.0 | 29.90 Comm | 0.16409 | 0.16409 | 0.16409 | 0.0 | 5.69 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.03 Other | | 0.1943 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 408 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173586 -2218.8871 -2218.8871 1543.975 -359.14331 64.071287 4926.9971 -2218.8871 0 1173600 -2218.9456 -2218.9456 -189.37181 -687.72706 -498.22748 617.83913 -2218.9456 0 1173700 -2218.9592 -2218.9592 -28.720903 -52.561805 -9.4982709 -24.102634 -2218.9592 0 1173800 -2218.9599 -2218.9599 -4.826615 -4.7687272 -4.4873482 -5.2237695 -2218.9599 0 1173900 -2218.9599 -2218.9599 1.2180112 0.73716725 1.6625323 1.254334 -2218.9599 0 1174000 -2218.9599 -2218.9599 -1.0593225 -1.9036374 -2.4057716 1.1314415 -2218.9599 0 1174100 -2218.9599 -2218.9599 -0.46164037 0.65794262 -0.60170383 -1.4411599 -2218.9599 0 1174200 -2218.9599 -2218.9599 0.28505517 -0.08238951 0.70187397 0.23568106 -2218.9599 0 1174268 -2218.9599 -2218.9599 -0.0062630705 -0.022166452 0.027879618 -0.024502377 -2218.9599 0 Loop time of 2.62545 on 1 procs for 682 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 = -2218.88709667 -2218.95994941 -2218.95994941 Force two-norm initial, final = 16.6324 0.000191696 Force max component initial, final = 16.3005 9.22678e-05 Final line search alpha, max atom move = 1 9.22678e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6274 | 1.6274 | 1.6274 | 0.0 | 61.99 Neigh | 0.73925 | 0.73925 | 0.73925 | 0.0 | 28.16 Comm | 0.0837 | 0.0837 | 0.0837 | 0.0 | 3.19 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.03 Other | | 0.1742 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 390 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174268 -2218.2126 -2218.2126 1229.0444 -306.97578 51.004549 3943.1045 -2218.2126 0 1174300 -2218.2559 -2218.2559 -5.0035251 -463.28549 440.91047 7.3644446 -2218.2559 0 1174400 -2218.2595 -2218.2595 13.357248 -6.7699773 17.09852 29.743203 -2218.2595 0 1174500 -2218.2598 -2218.2598 4.906077 2.9025201 7.1825192 4.6331919 -2218.2598 0 1174600 -2218.2598 -2218.2598 -0.35040863 6.5460072 -3.6297913 -3.9674418 -2218.2598 0 1174700 -2218.2598 -2218.2598 1.1209976 4.1955503 -0.80801777 -0.024539638 -2218.2598 0 1174800 -2218.2598 -2218.2598 -0.41349816 -0.22113231 -1.0678373 0.048475082 -2218.2598 0 1174900 -2218.2598 -2218.2598 0.056726394 0.28632008 0.23117735 -0.34731826 -2218.2598 0 1175000 -2218.2598 -2218.2598 0.022156122 -0.021532418 0.26384791 -0.17584712 -2218.2598 0 1175100 -2218.2598 -2218.2598 4.345679e-05 0.00016317441 0.00042364737 -0.00045645141 -2218.2598 0 1175200 -2218.2598 -2218.2598 5.0208401e-06 0.00024301123 -0.00013895868 -8.8990031e-05 -2218.2598 0 1175300 -2218.2598 -2218.2598 3.1953719e-06 2.3466777e-06 6.0063816e-06 1.2330563e-06 -2218.2598 0 1175400 -2218.2598 -2218.2598 -3.6113274e-07 -6.0981955e-08 -3.3380493e-08 -9.8903577e-07 -2218.2598 0 1175425 -2218.2598 -2218.2598 4.3090908e-08 5.4148245e-08 5.1743569e-08 2.338091e-08 -2218.2598 0 Loop time of 4.06725 on 1 procs for 1157 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 = -2218.21256445 -2218.25978612 -2218.25978612 Force two-norm initial, final = 13.3161 4.50595e-10 Force max component initial, final = 13.0503 1.79272e-10 Final line search alpha, max atom move = 1 1.79272e-10 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6948 | 2.6948 | 2.6948 | 0.0 | 66.26 Neigh | 0.86729 | 0.86729 | 0.86729 | 0.0 | 21.32 Comm | 0.16635 | 0.16635 | 0.16635 | 0.0 | 4.09 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0013053 | 0.0013053 | 0.0013053 | 0.0 | 0.03 Other | | 0.3372 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 440 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175425 -2217.7033 -2217.7033 885.39991 -305.41757 21.052587 2940.5647 -2217.7033 0 1175500 -2217.7296 -2217.7296 4.2948249 34.609707 -150.06893 128.3437 -2217.7296 0 1175600 -2217.7303 -2217.7303 -34.731747 -38.829884 -13.108921 -52.256438 -2217.7303 0 1175700 -2217.7304 -2217.7304 -2.4365637 -3.0844556 -4.8424647 0.61722926 -2217.7304 0 1175800 -2217.7304 -2217.7304 -0.64713483 0.71985034 -3.7570002 1.0957453 -2217.7304 0 1175900 -2217.7304 -2217.7304 0.49103144 0.63801444 0.40515291 0.42992698 -2217.7304 0 1176000 -2217.7304 -2217.7304 0.40378314 0.69798523 0.51903847 -0.0056742756 -2217.7304 0 1176100 -2217.7304 -2217.7304 0.20698073 0.3116327 0.43918156 -0.12987207 -2217.7304 0 1176200 -2217.7304 -2217.7304 0.00038599091 -0.0076011261 0.0010448942 0.0077142047 -2217.7304 0 1176300 -2217.7304 -2217.7304 0.00064653589 0.021372469 0.003885085 -0.023317946 -2217.7304 0 1176387 -2217.7304 -2217.7304 -1.4941752e-05 6.5740177e-05 -2.0374227e-05 -9.0191207e-05 -2217.7304 0 Loop time of 3.21953 on 1 procs for 962 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 = -2217.70327819 -2217.73037538 -2217.73037538 Force two-norm initial, final = 9.95674 1.28181e-06 Force max component initial, final = 9.73524 2.98594e-07 Final line search alpha, max atom move = 1 2.98594e-07 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1756 | 2.1756 | 2.1756 | 0.0 | 67.58 Neigh | 0.59665 | 0.59665 | 0.59665 | 0.0 | 18.53 Comm | 0.17561 | 0.17561 | 0.17561 | 0.0 | 5.45 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.03 Other | | 0.2704 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 298 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176387 -2217.3514 -2217.3514 617.48897 -195.35598 2.3960931 2045.4268 -2217.3514 0 1176400 -2217.3618 -2217.3618 -39.546598 -27.331653 -28.346742 -62.961399 -2217.3618 0 1176500 -2217.3645 -2217.3645 45.819516 64.426893 26.714146 46.31751 -2217.3645 0 1176600 -2217.3646 -2217.3646 0.61831025 1.7804507 -0.71640363 0.79088366 -2217.3646 0 1176700 -2217.3646 -2217.3646 0.35571129 0.88257227 0.63562735 -0.45106576 -2217.3646 0 1176800 -2217.3646 -2217.3646 -0.23466242 0.3231396 -1.7213039 0.69417704 -2217.3646 0 1176900 -2217.3646 -2217.3646 -1.1373761 -1.9593527 0.52487204 -1.9776477 -2217.3646 0 1176948 -2217.3646 -2217.3646 -0.038726744 -0.041746561 -0.040777985 -0.033655686 -2217.3646 0 Loop time of 2.20467 on 1 procs for 561 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 = -2217.35144228 -2217.36456282 -2217.36456282 Force two-norm initial, final = 6.91855 0.00022494 Force max component initial, final = 6.7733 0.000138265 Final line search alpha, max atom move = 1 0.000138265 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4398 | 1.4398 | 1.4398 | 0.0 | 65.30 Neigh | 0.4685 | 0.4685 | 0.4685 | 0.0 | 21.25 Comm | 0.10411 | 0.10411 | 0.10411 | 0.0 | 4.72 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.03 Other | | 0.1915 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 264 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176948 -2217.1517 -2217.1517 346.63894 -111.71258 14.031347 1137.598 -2217.1517 0 1177000 -2217.1557 -2217.1557 6.2495699 18.993416 21.566653 -21.81136 -2217.1557 0 1177100 -2217.1559 -2217.1559 1.2286925 13.402622 -3.7423833 -5.9741614 -2217.1559 0 1177200 -2217.1559 -2217.1559 4.8546283 4.1187582 7.4766254 2.9685013 -2217.1559 0 1177300 -2217.1559 -2217.1559 -0.82991181 -1.644399 -0.74117876 -0.10415769 -2217.1559 0 1177400 -2217.1559 -2217.1559 0.066033516 0.48478003 -0.56569669 0.2790172 -2217.1559 0 1177500 -2217.1559 -2217.1559 0.10597627 0.10591216 0.16152618 0.05049047 -2217.1559 0 1177600 -2217.1559 -2217.1559 0.11071488 0.14894867 0.062581873 0.1206141 -2217.1559 0 1177700 -2217.1559 -2217.1559 -0.00086054979 0.016846327 -0.010367718 -0.0090602585 -2217.1559 0 1177800 -2217.1559 -2217.1559 -0.0041221316 0.0016580263 -0.015169568 0.0011451469 -2217.1559 0 1177900 -2217.1559 -2217.1559 -0.0013317487 -0.0024641494 -0.00094966797 -0.00058142877 -2217.1559 0 1178000 -2217.1559 -2217.1559 0.00024678058 0.00036629132 0.00027349639 0.00010055404 -2217.1559 0 1178100 -2217.1559 -2217.1559 2.2464372e-07 3.3374311e-07 -3.2097573e-08 3.7228562e-07 -2217.1559 0 1178132 -2217.1559 -2217.1559 1.5547653e-08 2.7512821e-08 1.377021e-08 5.3599292e-09 -2217.1559 0 Loop time of 4.1976 on 1 procs for 1184 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 = -2217.15166815 -2217.15589117 -2217.15589117 Force two-norm initial, final = 3.85126 1.88016e-10 Force max component initial, final = 3.7677 9.1131e-11 Final line search alpha, max atom move = 1 9.1131e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0954 | 3.0954 | 3.0954 | 0.0 | 73.74 Neigh | 0.55296 | 0.55296 | 0.55296 | 0.0 | 13.17 Comm | 0.18089 | 0.18089 | 0.18089 | 0.0 | 4.31 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0014632 | 0.0014632 | 0.0014632 | 0.0 | 0.03 Other | | 0.3665 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 286 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178132 -2217.1023 -2217.1023 118.24176 25.494103 23.642019 305.58915 -2217.1023 0 1178200 -2217.1026 -2217.1026 -14.780344 -10.610627 -8.9864804 -24.743924 -2217.1026 0 1178300 -2217.1026 -2217.1026 0.041633334 0.014044168 -0.16585042 0.27670625 -2217.1026 0 1178400 -2217.1026 -2217.1026 -0.61145473 -1.0394804 -0.24253017 -0.55235364 -2217.1026 0 1178500 -2217.1026 -2217.1026 0.0056022746 -0.023116515 0.015609234 0.024314105 -2217.1026 0 1178600 -2217.1026 -2217.1026 0.016281326 0.010107023 0.014035535 0.024701419 -2217.1026 0 1178700 -2217.1026 -2217.1026 0.0066418177 0.026783353 0.017786507 -0.024644407 -2217.1026 0 1178800 -2217.1026 -2217.1026 -0.012921298 -0.020148007 -0.012303114 -0.0063127722 -2217.1026 0 1178840 -2217.1026 -2217.1026 2.9686175e-06 0.00035816744 -0.00029202197 -5.7239611e-05 -2217.1026 0 Loop time of 2.39014 on 1 procs for 708 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 = -2217.10229274 -2217.10259188 -2217.10259188 Force two-norm initial, final = 1.03522 6.95241e-06 Force max component initial, final = 1.0122 1.61429e-06 Final line search alpha, max atom move = 1 1.61429e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8122 | 1.8122 | 1.8122 | 0.0 | 75.82 Neigh | 0.26085 | 0.26085 | 0.26085 | 0.0 | 10.91 Comm | 0.086838 | 0.086838 | 0.086838 | 0.0 | 3.63 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.04 Other | | 0.2291 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 130 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178840 -2217.2027 -2217.2027 -162.37557 51.504297 -17.168505 -521.46251 -2217.2027 0 1178900 -2217.2036 -2217.2036 -22.716337 21.473347 -31.581578 -58.040781 -2217.2036 0 1179000 -2217.2037 -2217.2037 -3.0681684 26.467917 -21.601314 -14.071108 -2217.2037 0 1179100 -2217.2037 -2217.2037 -0.32552989 0.09137484 -0.27008272 -0.79788178 -2217.2037 0 1179200 -2217.2037 -2217.2037 0.76936045 0.37022097 -0.51418922 2.4520496 -2217.2037 0 1179300 -2217.2037 -2217.2037 0.067030307 0.019228016 0.088490827 0.093372077 -2217.2037 0 1179386 -2217.2037 -2217.2037 0.034296207 -0.00074362651 0.042816438 0.06081581 -2217.2037 0 Loop time of 2.12881 on 1 procs for 546 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 = -2217.20272249 -2217.20366954 -2217.20366954 Force two-norm initial, final = 1.76753 0.000322945 Force max component initial, final = 1.72729 0.000201445 Final line search alpha, max atom move = 1 0.000201445 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3828 | 1.3828 | 1.3828 | 0.0 | 64.96 Neigh | 0.50947 | 0.50947 | 0.50947 | 0.0 | 23.93 Comm | 0.045702 | 0.045702 | 0.045702 | 0.0 | 2.15 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.03 Other | | 0.1901 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 226 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179386 -2217.4528 -2217.4528 -420.42808 121.23879 -20.024259 -1362.4988 -2217.4528 0 1179400 -2217.4573 -2217.4573 44.504794 -129.66771 187.4782 75.703899 -2217.4573 0 1179500 -2217.459 -2217.459 31.61715 28.522608 14.65853 51.670312 -2217.459 0 1179600 -2217.4591 -2217.4591 -0.010059009 -5.4279206 5.348089 0.049654625 -2217.4591 0 1179700 -2217.4591 -2217.4591 -0.77155212 -0.38032021 0.37194283 -2.306279 -2217.4591 0 1179800 -2217.4591 -2217.4591 -0.20990537 -0.25004382 -0.065149142 -0.31452316 -2217.4591 0 1179900 -2217.4591 -2217.4591 -0.0053600119 -0.013061667 -0.030814243 0.027795874 -2217.4591 0 1180000 -2217.4591 -2217.4591 0.0099745366 0.03370552 0.044057168 -0.047839078 -2217.4591 0 1180009 -2217.4591 -2217.4591 0.0026683088 -0.047638506 -0.012076002 0.067719434 -2217.4591 0 Loop time of 2.5785 on 1 procs for 623 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 = -2217.45283993 -2217.45906682 -2217.45906682 Force two-norm initial, final = 4.60619 0.00028109 Force max component initial, final = 4.51292 0.000224302 Final line search alpha, max atom move = 1 0.000224302 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7181 | 1.7181 | 1.7181 | 0.0 | 66.63 Neigh | 0.55571 | 0.55571 | 0.55571 | 0.0 | 21.55 Comm | 0.083438 | 0.083438 | 0.083438 | 0.0 | 3.24 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.03 Other | | 0.2204 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 275 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180009 -2217.8568 -2217.8568 -670.58676 170.92012 -17.082211 -2165.5982 -2217.8568 0 1180100 -2217.8727 -2217.8727 1.7878851 -26.582639 -6.9909694 38.937263 -2217.8727 0 1180200 -2217.8729 -2217.8729 1.478813 2.4657323 -4.6018422 6.5725489 -2217.8729 0 1180300 -2217.8729 -2217.8729 -4.6706648 -0.60287454 -4.2593207 -9.1497992 -2217.8729 0 1180400 -2217.8729 -2217.8729 0.11361619 -2.6288763 1.6234445 1.3462804 -2217.8729 0 1180500 -2217.8729 -2217.8729 -0.64134373 -1.2074532 2.2774656 -2.9940436 -2217.8729 0 1180600 -2217.8729 -2217.8729 -0.077172553 -0.25693143 0.1483196 -0.12290583 -2217.8729 0 1180665 -2217.8729 -2217.8729 0.0052223899 -0.044316406 0.046497353 0.013486223 -2217.8729 0 Loop time of 1.98046 on 1 procs for 656 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 = -2217.85681674 -2217.87286952 -2217.87286952 Force two-norm initial, final = 7.31465 0.000234957 Force max component initial, final = 7.17214 0.000153966 Final line search alpha, max atom move = 1 0.000153966 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1273 | 1.1273 | 1.1273 | 0.0 | 56.92 Neigh | 0.66059 | 0.66059 | 0.66059 | 0.0 | 33.36 Comm | 0.073228 | 0.073228 | 0.073228 | 0.0 | 3.70 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.04 Other | | 0.1185 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 368 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180665 -2218.4211 -2218.4211 -920.34212 240.97426 -45.517923 -2956.4827 -2218.4211 0 1180700 -2218.449 -2218.449 14.535864 151.00636 -106.57023 -0.8285399 -2218.449 0 1180800 -2218.4514 -2218.4514 17.519109 -46.094633 63.185218 35.466741 -2218.4514 0 1180900 -2218.4516 -2218.4516 -4.5212001 -8.7386798 -12.364168 7.5392474 -2218.4516 0 1181000 -2218.4516 -2218.4516 -0.23211522 1.2715758 -1.0466987 -0.92122283 -2218.4516 0 1181100 -2218.4516 -2218.4516 0.71537524 0.086190387 4.7756677 -2.7157324 -2218.4516 0 1181200 -2218.4516 -2218.4516 -0.015067853 -0.024427166 0.18143059 -0.20220699 -2218.4516 0 1181300 -2218.4516 -2218.4516 0.0026145753 -0.013975916 -0.0064657653 0.028285407 -2218.4516 0 1181378 -2218.4516 -2218.4516 0.0033090037 -0.0040624818 -0.0084586988 0.022448192 -2218.4516 0 Loop time of 1.76979 on 1 procs for 713 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 = -2218.42110018 -2218.45164327 -2218.45164327 Force two-norm initial, final = 9.98843 0.000329154 Force max component initial, final = 9.7896 7.43308e-05 Final line search alpha, max atom move = 1 7.43308e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1173 | 1.1173 | 1.1173 | 0.0 | 63.13 Neigh | 0.45083 | 0.45083 | 0.45083 | 0.0 | 25.47 Comm | 0.075783 | 0.075783 | 0.075783 | 0.0 | 4.28 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.04 Other | | 0.1249 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 372 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181378 -2219.1536 -2219.1536 -1154.4333 288.42488 -40.744746 -3710.9799 -2219.1536 0 1181400 -2219.1946 -2219.1946 173.5408 185.46336 182.58403 152.57502 -2219.1946 0 1181500 -2219.2028 -2219.2028 -43.197225 -51.100825 -63.359401 -15.131448 -2219.2028 0 1181600 -2219.2031 -2219.2031 11.18446 -6.3681977 28.579137 11.342441 -2219.2031 0 1181700 -2219.2032 -2219.2032 0.34612702 0.11082383 0.40227083 0.5252864 -2219.2032 0 1181800 -2219.2032 -2219.2032 -0.26087499 -0.27377034 0.09554817 -0.60440281 -2219.2032 0 1181900 -2219.2032 -2219.2032 -0.21069908 -1.2207808 -0.82070952 1.4093931 -2219.2032 0 1182000 -2219.2032 -2219.2032 0.0075745048 -0.021824753 0.014352461 0.030195806 -2219.2032 0 1182100 -2219.2032 -2219.2032 -0.0021888302 -0.0033930869 0.018133872 -0.021307276 -2219.2032 0 Loop time of 1.68034 on 1 procs for 722 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 = -2219.15361572 -2219.2031771 -2219.2031771 Force two-norm initial, final = 12.5349 9.38501e-05 Force max component initial, final = 12.2848 7.0535e-05 Final line search alpha, max atom move = 1 7.0535e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99762 | 0.99762 | 0.99762 | 0.0 | 59.37 Neigh | 0.46438 | 0.46438 | 0.46438 | 0.0 | 27.64 Comm | 0.074346 | 0.074346 | 0.074346 | 0.0 | 4.42 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.05 Other | | 0.1431 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 342 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182100 -2220.0623 -2220.0623 -1426.7022 277.90793 -60.694719 -4497.3199 -2220.0623 0 1182200 -2220.135 -2220.135 -65.68372 -108.59674 -78.119915 -10.334506 -2220.135 0 1182300 -2220.136 -2220.136 35.914318 20.52602 -5.796682 93.013616 -2220.136 0 1182400 -2220.1361 -2220.1361 -2.8297322 0.57519694 3.1065825 -12.170976 -2220.1361 0 1182500 -2220.1361 -2220.1361 2.7426975 0.37760725 5.4435564 2.4069287 -2220.1361 0 1182600 -2220.1361 -2220.1361 -0.72746984 0.13014692 -2.9627603 0.65020388 -2220.1361 0 1182700 -2220.1361 -2220.1361 -0.15096714 -0.23542804 -0.25040161 0.032928227 -2220.1361 0 1182800 -2220.1361 -2220.1361 0.057291556 0.098868196 0.054467416 0.018539056 -2220.1361 0 1182900 -2220.1361 -2220.1361 -0.00053717312 -0.008042626 0.0022232308 0.0042078759 -2220.1361 0 1183000 -2220.1361 -2220.1361 -1.5686694e-06 -2.9949246e-06 -2.6488402e-06 9.3775654e-07 -2220.1361 0 1183100 -2220.1361 -2220.1361 5.8537058e-07 9.1079318e-07 7.216919e-07 1.2362667e-07 -2220.1361 0 1183155 -2220.1361 -2220.1361 1.1619277e-08 2.216789e-08 -6.3922056e-08 7.6611999e-08 -2220.1361 0 Loop time of 3.7224 on 1 procs for 1055 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.06230695 -2220.13611833 -2220.13611833 Force two-norm initial, final = 15.1714 3.58918e-10 Force max component initial, final = 14.883 2.53532e-10 Final line search alpha, max atom move = 1 2.53532e-10 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4968 | 2.4968 | 2.4968 | 0.0 | 67.08 Neigh | 0.8225 | 0.8225 | 0.8225 | 0.0 | 22.10 Comm | 0.1291 | 0.1291 | 0.1291 | 0.0 | 3.47 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.03 Other | | 0.2726 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 455 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183155 -2221.1553 -2221.1553 -1669.7782 271.13937 -50.734057 -5229.74 -2221.1553 0 1183200 -2221.2522 -2221.2522 122.27852 136.57961 301.45646 -71.200509 -2221.2522 0 1183300 -2221.2574 -2221.2574 -15.179822 17.980571 -43.254424 -20.265612 -2221.2574 0 1183400 -2221.2575 -2221.2575 -2.4940369 1.175424 -4.4804296 -4.1771052 -2221.2575 0 1183500 -2221.2575 -2221.2575 3.3541965 22.875149 -19.12584 6.3132807 -2221.2575 0 1183600 -2221.2575 -2221.2575 -0.67583255 -0.61715118 -0.71837306 -0.69197341 -2221.2575 0 1183700 -2221.2575 -2221.2575 -1.7210211 -4.2678177 0.20187334 -1.0971191 -2221.2575 0 1183800 -2221.2575 -2221.2575 0.21469511 -6.5751178 2.4632511 4.755952 -2221.2575 0 1183900 -2221.2575 -2221.2575 0.24794431 -0.06878508 0.43913527 0.37348274 -2221.2575 0 1184000 -2221.2575 -2221.2575 -8.3197967e-05 4.8776473e-05 -0.00010336816 -0.00019500222 -2221.2575 0 1184080 -2221.2575 -2221.2575 8.3234936e-06 2.1535221e-05 -1.1867187e-05 1.5302447e-05 -2221.2575 0 Loop time of 2.23668 on 1 procs for 925 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 = -2221.15525089 -2221.25751982 -2221.25751982 Force two-norm initial, final = 17.6307 1.00496e-07 Force max component initial, final = 17.3 7.12015e-08 Final line search alpha, max atom move = 1 7.12015e-08 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4163 | 1.4163 | 1.4163 | 0.0 | 63.32 Neigh | 0.55046 | 0.55046 | 0.55046 | 0.0 | 24.61 Comm | 0.082882 | 0.082882 | 0.082882 | 0.0 | 3.71 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.05 Other | | 0.1857 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 424 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184080 -2222.4369 -2222.4369 -1921.2754 204.34711 -48.322471 -5919.8508 -2222.4369 0 1184100 -2222.5506 -2222.5506 328.99571 158.06516 6.3785913 822.54338 -2222.5506 0 1184200 -2222.5696 -2222.5696 -40.776491 -46.017663 -41.59672 -34.71509 -2222.5696 0 1184300 -2222.5709 -2222.5709 14.891303 60.21052 -53.12366 37.587049 -2222.5709 0 1184400 -2222.5709 -2222.5709 0.88249106 2.2906551 0.061706114 0.295112 -2222.5709 0 1184500 -2222.5709 -2222.5709 2.5084427 1.6300133 3.049743 2.8455718 -2222.5709 0 1184600 -2222.5709 -2222.5709 -0.1487867 0.034238297 0.2697406 -0.75033898 -2222.5709 0 1184700 -2222.5709 -2222.5709 0.074095956 -0.071372853 0.050312759 0.24334796 -2222.5709 0 1184800 -2222.5709 -2222.5709 0.0216482 0.020752864 0.045439015 -0.0012472794 -2222.5709 0 1184900 -2222.5709 -2222.5709 -0.012805157 -0.033862623 -0.0045334418 -1.9405026e-05 -2222.5709 0 1185000 -2222.5709 -2222.5709 0.00073475968 0.00030077335 0.00062788008 0.0012756256 -2222.5709 0 1185034 -2222.5709 -2222.5709 0.0012402373 0.001606558 0.00084601096 0.001268143 -2222.5709 0 Loop time of 2.52049 on 1 procs for 954 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 = -2222.43687318 -2222.57091136 -2222.57091136 Force two-norm initial, final = 19.9408 7.34682e-06 Force max component initial, final = 19.5738 5.30887e-06 Final line search alpha, max atom move = 1 5.30887e-06 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7602 | 1.7602 | 1.7602 | 0.0 | 69.84 Neigh | 0.41571 | 0.41571 | 0.41571 | 0.0 | 16.49 Comm | 0.10516 | 0.10516 | 0.10516 | 0.0 | 4.17 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.05 Other | | 0.238 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 359 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185034 -2223.9047 -2223.9047 -2115.1823 145.0688 7.1093092 -6497.7249 -2223.9047 0 1185100 -2224.0635 -2224.0635 -10.835278 176.09011 -227.74584 19.149898 -2224.0635 0 1185200 -2224.0699 -2224.0699 6.4534914 5.9731477 4.9714184 8.4159083 -2224.0699 0 1185300 -2224.0701 -2224.0701 -6.3676965 -1.6014661 -19.499672 1.9980489 -2224.0701 0 1185400 -2224.0702 -2224.0702 6.9077315 7.7324834 5.0066941 7.984017 -2224.0702 0 1185500 -2224.0702 -2224.0702 0.051742146 0.96249123 0.38653383 -1.1937986 -2224.0702 0 1185600 -2224.0702 -2224.0702 0.15847283 0.1203751 0.19055115 0.16449225 -2224.0702 0 1185700 -2224.0702 -2224.0702 0.16490637 0.13144221 -0.74550215 1.108779 -2224.0702 0 1185800 -2224.0702 -2224.0702 0.037305929 0.20608862 -0.15894524 0.064774417 -2224.0702 0 1185900 -2224.0702 -2224.0702 3.8307658e-05 0.00022522778 -0.00032598506 0.00021568025 -2224.0702 0 1185994 -2224.0702 -2224.0702 -4.5244507e-07 -2.0884147e-07 -7.0538877e-07 -4.4310496e-07 -2224.0702 0 Loop time of 2.79602 on 1 procs for 960 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 = -2223.90474689 -2224.07016482 -2224.07016482 Force two-norm initial, final = 21.8796 5.48334e-09 Force max component initial, final = 21.4733 2.32996e-09 Final line search alpha, max atom move = 1 2.32996e-09 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7176 | 1.7176 | 1.7176 | 0.0 | 61.43 Neigh | 0.73818 | 0.73818 | 0.73818 | 0.0 | 26.40 Comm | 0.14386 | 0.14386 | 0.14386 | 0.0 | 5.15 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.04 Other | | 0.195 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 399 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185994 -2225.5317 -2225.5317 -2321.2542 -35.613233 21.433225 -6949.5825 -2225.5317 0 1186000 -2225.6593 -2225.6593 493.3668 807.87092 789.67556 -117.44608 -2225.6593 0 1186100 -2225.7234 -2225.7234 9.0464657 -0.82170749 27.212531 0.74857363 -2225.7234 0 1186200 -2225.7249 -2225.7249 6.5920708 8.1175008 2.5756968 9.0830149 -2225.7249 0 1186300 -2225.725 -2225.725 1.7084609 -2.8684361 3.4447029 4.5491158 -2225.725 0 1186400 -2225.725 -2225.725 2.309989 -9.8894086 15.357849 1.4615264 -2225.725 0 1186500 -2225.725 -2225.725 -0.16440492 -0.61026749 0.16557255 -0.048519827 -2225.725 0 1186600 -2225.725 -2225.725 0.1699331 0.74563339 -0.62669033 0.39085623 -2225.725 0 1186700 -2225.725 -2225.725 0.0063150892 0.0043260693 0.005331433 0.0092877652 -2225.725 0 1186800 -2225.725 -2225.725 7.7310646e-05 0.00040651606 -0.00016698831 -7.5958128e-06 -2225.725 0 1186838 -2225.725 -2225.725 1.0184061e-05 -2.0861334e-05 0.00015022433 -9.8810815e-05 -2225.725 0 Loop time of 2.73706 on 1 procs for 844 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 = -2225.53170833 -2225.72503998 -2225.72503998 Force two-norm initial, final = 23.3923 1.02434e-06 Force max component initial, final = 22.9537 4.95906e-07 Final line search alpha, max atom move = 1 4.95906e-07 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7695 | 1.7695 | 1.7695 | 0.0 | 64.65 Neigh | 0.59826 | 0.59826 | 0.59826 | 0.0 | 21.86 Comm | 0.14763 | 0.14763 | 0.14763 | 0.0 | 5.39 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.04 Other | | 0.2205 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 384 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186838 -2227.2633 -2227.2633 -2393.9414 -251.49324 140.23271 -7070.5638 -2227.2633 0 1186900 -2227.4546 -2227.4546 179.45488 183.8071 323.20402 31.353521 -2227.4546 0 1187000 -2227.4671 -2227.4671 -18.952247 -96.513835 85.578939 -45.921846 -2227.4671 0 1187100 -2227.4678 -2227.4678 -8.9051198 -7.6424964 -11.253841 -7.8190219 -2227.4678 0 1187200 -2227.4679 -2227.4679 -1.8681157 -0.35020753 -1.0755085 -4.1786311 -2227.4679 0 1187300 -2227.4679 -2227.4679 1.5327424 1.6076716 2.0718192 0.91873633 -2227.4679 0 1187400 -2227.4679 -2227.4679 0.11800988 -0.61969988 -0.42308588 1.3968154 -2227.4679 0 1187500 -2227.4679 -2227.4679 -0.94600668 -1.309695 -0.072683594 -1.4556414 -2227.4679 0 1187600 -2227.4679 -2227.4679 0.015586153 0.01017447 -0.073325238 0.10990923 -2227.4679 0 1187632 -2227.4679 -2227.4679 0.10899262 -0.16762213 0.10186381 0.39273616 -2227.4679 0 Loop time of 2.81548 on 1 procs for 794 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 = -2227.26332207 -2227.46789078 -2227.46789078 Force two-norm initial, final = 23.8212 0.00182932 Force max component initial, final = 23.3392 0.00129648 Final line search alpha, max atom move = 1 0.00129648 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5623 | 1.5623 | 1.5623 | 0.0 | 55.49 Neigh | 0.93831 | 0.93831 | 0.93831 | 0.0 | 33.33 Comm | 0.11219 | 0.11219 | 0.11219 | 0.0 | 3.98 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0106 | 0.0106 | 0.0106 | 0.0 | 0.38 Other | | 0.1919 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 Neighbor list builds = 484 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187632 -2228.9871 -2228.9871 -2335.186 -538.13365 299.39462 -6766.8189 -2228.9871 0 1187700 -2229.1701 -2229.1701 51.268661 143.04672 1.354681 9.4045772 -2229.1701 0 1187800 -2229.1776 -2229.1776 -9.0873601 -20.140811 18.753545 -25.874814 -2229.1776 0 1187900 -2229.1779 -2229.1779 -12.447972 -14.640635 11.611721 -34.315002 -2229.1779 0 1188000 -2229.1779 -2229.1779 -1.5003327 0.1469651 0.79174109 -5.4397044 -2229.1779 0 1188100 -2229.1779 -2229.1779 0.39488429 0.78221865 0.25605934 0.14637487 -2229.1779 0 1188200 -2229.1779 -2229.1779 0.048418927 -0.098908608 -0.098394417 0.34255981 -2229.1779 0 1188300 -2229.1779 -2229.1779 -0.47821643 -0.26926258 -0.54945268 -0.61593404 -2229.1779 0 1188370 -2229.1779 -2229.1779 -0.092009708 -0.025447969 -0.10866834 -0.14191281 -2229.1779 0 Loop time of 2.25147 on 1 procs for 738 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 = -2228.98709837 -2229.17793064 -2229.17793064 Force two-norm initial, final = 22.8719 0.000667995 Force max component initial, final = 22.3233 0.000468206 Final line search alpha, max atom move = 1 0.000468206 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3778 | 1.3778 | 1.3778 | 0.0 | 61.20 Neigh | 0.58152 | 0.58152 | 0.58152 | 0.0 | 25.83 Comm | 0.084958 | 0.084958 | 0.084958 | 0.0 | 3.77 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.04 Other | | 0.2061 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 433 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188370 -2230.5307 -2230.5307 -2069.0423 -886.1708 553.64112 -5874.5973 -2230.5307 0 1188400 -2230.6574 -2230.6574 -743.7532 806.43056 -427.21503 -2610.4751 -2230.6574 0 1188500 -2230.672 -2230.672 72.990301 -186.08124 218.97373 186.07842 -2230.672 0 1188600 -2230.6735 -2230.6735 7.118876 8.6775953 14.485204 -1.8061709 -2230.6735 0 1188700 -2230.6736 -2230.6736 -1.9348062 -0.98101981 -2.6372875 -2.1861113 -2230.6736 0 1188800 -2230.6736 -2230.6736 2.7065056 3.100191 6.0302387 -1.0109129 -2230.6736 0 1188900 -2230.6736 -2230.6736 -0.036486391 -1.3482125 -0.2430092 1.4817625 -2230.6736 0 1189000 -2230.6736 -2230.6736 -0.17610961 -0.5939257 -0.066081078 0.13167794 -2230.6736 0 1189100 -2230.6736 -2230.6736 -0.043631276 0.037386245 -0.0083778351 -0.15990224 -2230.6736 0 1189200 -2230.6736 -2230.6736 -0.044285119 -0.006789402 -0.08966971 -0.036396246 -2230.6736 0 1189300 -2230.6736 -2230.6736 -0.077093366 -0.058855809 -0.022195977 -0.15022831 -2230.6736 0 1189400 -2230.6736 -2230.6736 -0.040396798 -0.074126818 -0.071975598 0.024912021 -2230.6736 0 1189452 -2230.6736 -2230.6736 0.0023511749 0.023451178 -0.0029479548 -0.013449698 -2230.6736 0 Loop time of 3.4084 on 1 procs for 1082 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 = -2230.53068978 -2230.67359263 -2230.67359263 Force two-norm initial, final = 20.0736 0.00010409 Force max component initial, final = 19.3692 7.72814e-05 Final line search alpha, max atom move = 1 7.72814e-05 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0899 | 2.0899 | 2.0899 | 0.0 | 61.32 Neigh | 0.85149 | 0.85149 | 0.85149 | 0.0 | 24.98 Comm | 0.15257 | 0.15257 | 0.15257 | 0.0 | 4.48 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.04 Other | | 0.3129 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 437 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189452 -2231.67 -2231.67 -1480.7013 -1186.5898 900.94721 -4156.4613 -2231.67 0 1189500 -2231.737 -2231.737 129.11991 578.08515 160.84383 -351.56925 -2231.737 0 1189600 -2231.742 -2231.742 -2.696462 -13.858014 -0.44895697 6.2175846 -2231.742 0 1189700 -2231.7422 -2231.7422 -4.9200039 -46.349816 36.141786 -4.5519814 -2231.7422 0 1189800 -2231.7422 -2231.7422 -1.6516875 -6.4963982 -1.3346054 2.8759411 -2231.7422 0 1189900 -2231.7422 -2231.7422 0.40713154 0.95031331 0.33190106 -0.060819747 -2231.7422 0 1190000 -2231.7422 -2231.7422 -0.066231853 0.029000519 -0.14556196 -0.082134122 -2231.7422 0 1190100 -2231.7422 -2231.7422 -0.012158948 -0.050003048 -0.0024370414 0.015963247 -2231.7422 0 1190200 -2231.7422 -2231.7422 0.0015652287 0.0011515699 0.00099177338 0.002552343 -2231.7422 0 1190300 -2231.7422 -2231.7422 6.9841968e-06 2.3300379e-05 -8.5372186e-06 6.1894302e-06 -2231.7422 0 1190394 -2231.7422 -2231.7422 9.5162783e-08 -2.2321066e-08 2.3317129e-07 7.4638128e-08 -2231.7422 0 Loop time of 3.47027 on 1 procs for 942 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 = -2231.66998534 -2231.74222437 -2231.74222437 Force two-norm initial, final = 14.8366 1.13287e-09 Force max component initial, final = 13.698 7.68091e-10 Final line search alpha, max atom move = 1 7.68091e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2337 | 2.2337 | 2.2337 | 0.0 | 64.37 Neigh | 0.74554 | 0.74554 | 0.74554 | 0.0 | 21.48 Comm | 0.1684 | 0.1684 | 0.1684 | 0.0 | 4.85 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.03 Other | | 0.3212 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 Neighbor list builds = 376 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190394 -2232.2182 -2232.2182 -790.57714 -1513.4329 1201.3282 -2059.6267 -2232.2182 0 1190400 -2232.2288 -2232.2288 678.61017 127.31313 485.60648 1422.9109 -2232.2288 0 1190500 -2232.2338 -2232.2338 -33.618866 -26.521592 32.289698 -106.6247 -2232.2338 0 1190600 -2232.2345 -2232.2345 40.78026 40.323257 45.315501 36.702023 -2232.2345 0 1190700 -2232.2346 -2232.2346 -0.25760875 -0.84017843 2.1055155 -2.0381633 -2232.2346 0 1190800 -2232.2346 -2232.2346 5.0281691 8.7356862 5.1897849 1.1590362 -2232.2346 0 1190900 -2232.2346 -2232.2346 -2.6134728 -1.9825686 -4.0573234 -1.8005264 -2232.2346 0 1191000 -2232.2346 -2232.2346 0.13493886 0.15466856 0.21410553 0.03604249 -2232.2346 0 1191100 -2232.2346 -2232.2346 -0.04183098 -0.016551887 0.0027846605 -0.11172571 -2232.2346 0 1191115 -2232.2346 -2232.2346 -0.0028806542 0.021655414 -0.02089802 -0.0093993561 -2232.2346 0 Loop time of 2.39711 on 1 procs for 721 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 = -2232.21822899 -2232.2345598 -2232.2345598 Force two-norm initial, final = 9.40382 0.000105782 Force max component initial, final = 6.78553 7.13451e-05 Final line search alpha, max atom move = 1 7.13451e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4721 | 1.4721 | 1.4721 | 0.0 | 61.41 Neigh | 0.68693 | 0.68693 | 0.68693 | 0.0 | 28.66 Comm | 0.075454 | 0.075454 | 0.075454 | 0.0 | 3.15 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.03 Other | | 0.1617 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 390 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191115 -2232.141 -2232.141 136.09977 -1519.9852 1497.8977 430.3869 -2232.141 0 1191200 -2232.1428 -2232.1428 -5.8771582 -3.5355537 -9.9749176 -4.1210032 -2232.1428 0 1191300 -2232.1428 -2232.1428 -3.8988541 -7.0836615 0.55898092 -5.1718817 -2232.1428 0 1191400 -2232.1428 -2232.1428 -1.3225668 -0.7152474 -1.3111874 -1.9412656 -2232.1428 0 1191500 -2232.1428 -2232.1428 0.03136263 -0.031330162 0.23584059 -0.11042254 -2232.1428 0 1191600 -2232.1428 -2232.1428 0.01623942 0.0053959858 0.023559733 0.019762541 -2232.1428 0 1191642 -2232.1428 -2232.1428 0.03132092 0.16766984 -0.083330585 0.0096235041 -2232.1428 0 Loop time of 1.27176 on 1 procs for 527 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 = -2232.14100121 -2232.14277582 -2232.14277582 Force two-norm initial, final = 7.17728 0.00067359 Force max component initial, final = 5.00689 0.000552448 Final line search alpha, max atom move = 1 0.000552448 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89467 | 0.89467 | 0.89467 | 0.0 | 70.35 Neigh | 0.18074 | 0.18074 | 0.18074 | 0.0 | 14.21 Comm | 0.037382 | 0.037382 | 0.037382 | 0.0 | 2.94 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.05 Other | | 0.1583 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 142 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191642 -2231.5828 -2231.5828 824.24492 -1479.3202 1614.9607 2337.0943 -2231.5828 0 1191700 -2231.603 -2231.603 16.614192 26.082053 -25.04501 48.805534 -2231.603 0 1191800 -2231.6038 -2231.6038 0.50094049 0.82600054 3.4909194 -2.8140984 -2231.6038 0 1191900 -2231.6039 -2231.6039 0.69621709 0.52725894 1.0598879 0.50150449 -2231.6039 0 1192000 -2231.6039 -2231.6039 -0.43324752 -0.78070296 -1.1188793 0.59983973 -2231.6039 0 1192089 -2231.6039 -2231.6039 -0.062386374 -0.41073855 0.031777967 0.19180146 -2231.6039 0 Loop time of 1.1783 on 1 procs for 447 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 = -2231.58280818 -2231.60387348 -2231.60387348 Force two-norm initial, final = 10.6773 0.0015253 Force max component initial, final = 7.69867 0.00135355 Final line search alpha, max atom move = 1 0.00135355 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71345 | 0.71345 | 0.71345 | 0.0 | 60.55 Neigh | 0.32677 | 0.32677 | 0.32677 | 0.0 | 27.73 Comm | 0.041911 | 0.041911 | 0.041911 | 0.0 | 3.56 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.04 Other | | 0.09554 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 272 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192089 -2230.77 -2230.77 1259.9762 -1310.3847 1591.6468 3498.6667 -2230.77 0 1192100 -2230.8033 -2230.8033 -826.18361 -1792.9074 523.191 -1208.8344 -2230.8033 0 1192200 -2230.8132 -2230.8132 38.740531 56.11033 58.681008 1.4302543 -2230.8132 0 1192300 -2230.8138 -2230.8138 -19.596168 -36.906178 10.495925 -32.378252 -2230.8138 0 1192400 -2230.8139 -2230.8139 1.6292552 -0.22371064 3.5149543 1.5965219 -2230.8139 0 1192500 -2230.8139 -2230.8139 -13.005045 -3.4534611 -22.132396 -13.429279 -2230.8139 0 1192600 -2230.8139 -2230.8139 0.016131387 -0.022930496 -0.078278505 0.14960316 -2230.8139 0 1192700 -2230.8139 -2230.8139 -0.32960659 -0.50034744 -0.1561209 -0.33235144 -2230.8139 0 1192800 -2230.8139 -2230.8139 0.23369902 -0.53968995 1.2659248 -0.025137851 -2230.8139 0 1192900 -2230.8139 -2230.8139 -0.068190261 -0.026463658 -0.10182339 -0.076283731 -2230.8139 0 1193000 -2230.8139 -2230.8139 0.0029136014 0.0028351495 0.0020990257 0.0038066289 -2230.8139 0 1193078 -2230.8139 -2230.8139 2.8914925e-08 1.830544e-06 -1.7582801e-06 1.4480833e-08 -2230.8139 0 Loop time of 2.72046 on 1 procs for 989 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 = -2230.7699996 -2230.81394978 -2230.81394978 Force two-norm initial, final = 13.5977 8.71794e-09 Force max component initial, final = 11.5268 6.0336e-09 Final line search alpha, max atom move = 1 6.0336e-09 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8331 | 1.8331 | 1.8331 | 0.0 | 67.38 Neigh | 0.51006 | 0.51006 | 0.51006 | 0.0 | 18.75 Comm | 0.096024 | 0.096024 | 0.096024 | 0.0 | 3.53 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.04 Other | | 0.2799 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 Neighbor list builds = 421 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193078 -2229.8967 -2229.8967 1389.6108 -1115.707 1421.4428 3863.0967 -2229.8967 0 1193100 -2229.9414 -2229.9414 -56.156827 -138.13518 33.872618 -64.207913 -2229.9414 0 1193200 -2229.9486 -2229.9486 -110.11638 -193.08278 17.555328 -154.82168 -2229.9486 0 1193300 -2229.9491 -2229.9491 2.1056309 0.71080937 3.7283532 1.8777301 -2229.9491 0 1193400 -2229.9492 -2229.9492 3.9391807 5.3499612 3.0229196 3.4446614 -2229.9492 0 1193500 -2229.9492 -2229.9492 -0.06241058 -0.23621062 -0.1253251 0.17430398 -2229.9492 0 1193504 -2229.9492 -2229.9492 -0.067884756 -0.1505518 -0.18058328 0.12748081 -2229.9492 0 Loop time of 1.43874 on 1 procs for 426 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 = -2229.8966627 -2229.94915758 -2229.94915758 Force two-norm initial, final = 14.3062 0.00108437 Force max component initial, final = 12.7305 0.000595197 Final line search alpha, max atom move = 1 0.000595197 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75947 | 0.75947 | 0.75947 | 0.0 | 52.79 Neigh | 0.49097 | 0.49097 | 0.49097 | 0.0 | 34.12 Comm | 0.12156 | 0.12156 | 0.12156 | 0.0 | 8.45 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.04 Other | | 0.06612 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 282 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193504 -2229.0842 -2229.0842 1330.4488 -907.77275 1191.4455 3707.6736 -2229.0842 0 1193600 -2229.1308 -2229.1308 84.352788 2.807756 77.586628 172.66398 -2229.1308 0 1193700 -2229.1313 -2229.1313 1.7198495 3.8821728 1.2418918 0.035484007 -2229.1313 0 1193800 -2229.1313 -2229.1313 3.8558551 -0.28549679 6.3018286 5.5512333 -2229.1313 0 1193900 -2229.1313 -2229.1313 0.044511087 0.15973006 0.067693856 -0.093890658 -2229.1313 0 1194000 -2229.1313 -2229.1313 -0.055289342 -0.12479458 0.047915614 -0.08898906 -2229.1313 0 1194100 -2229.1313 -2229.1313 0.033363711 -0.16947702 0.20331336 0.066254797 -2229.1313 0 1194200 -2229.1313 -2229.1313 0.032691883 0.054236391 -0.10465827 0.14849753 -2229.1313 0 1194231 -2229.1313 -2229.1313 -0.045997268 -0.059825345 0.078606015 -0.15677248 -2229.1313 0 Loop time of 2.12783 on 1 procs for 727 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 = -2229.08421598 -2229.13130852 -2229.13130852 Force two-norm initial, final = 13.4218 0.000704954 Force max component initial, final = 12.2216 0.000516745 Final line search alpha, max atom move = 1 0.000516745 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2803 | 1.2803 | 1.2803 | 0.0 | 60.17 Neigh | 0.57194 | 0.57194 | 0.57194 | 0.0 | 26.88 Comm | 0.10208 | 0.10208 | 0.10208 | 0.0 | 4.80 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.04 Other | | 0.1725 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 288 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194231 -2228.3988 -2228.3988 1127.9777 -709.95982 948.29763 3145.5954 -2228.3988 0 1194300 -2228.4321 -2228.4321 9.428333 18.941454 5.2228605 4.1206846 -2228.4321 0 1194400 -2228.433 -2228.433 -8.7757011 -3.6857908 -11.063219 -11.578094 -2228.433 0 1194500 -2228.433 -2228.433 -0.79524235 -6.4365745 -1.1561938 5.2070413 -2228.433 0 1194600 -2228.433 -2228.433 -0.026977386 0.014864348 -0.1185315 0.022734993 -2228.433 0 1194700 -2228.433 -2228.433 0.090022045 0.096523373 0.078665892 0.094876869 -2228.433 0 1194800 -2228.433 -2228.433 0.00021992534 -0.044696395 0.035524099 0.0098320727 -2228.433 0 1194900 -2228.433 -2228.433 0.0071163756 0.0073801016 0.0094261949 0.0045428303 -2228.433 0 1195000 -2228.433 -2228.433 0.00023920772 0.00014265004 0.00028857384 0.00028639927 -2228.433 0 1195100 -2228.433 -2228.433 5.8421388e-07 3.9477597e-06 -1.9531015e-06 -2.4201657e-07 -2228.433 0 1195173 -2228.433 -2228.433 3.1908643e-08 8.9223431e-08 -6.3933355e-08 7.0435852e-08 -2228.433 0 Loop time of 3.05223 on 1 procs for 942 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 = -2228.39883677 -2228.43301618 -2228.43301618 Force two-norm initial, final = 11.2888 5.31917e-10 Force max component initial, final = 10.3715 2.94271e-10 Final line search alpha, max atom move = 1 2.94271e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1304 | 2.1304 | 2.1304 | 0.0 | 69.80 Neigh | 0.4899 | 0.4899 | 0.4899 | 0.0 | 16.05 Comm | 0.1205 | 0.1205 | 0.1205 | 0.0 | 3.95 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0054328 | 0.0054328 | 0.0054328 | 0.0 | 0.18 Other | | 0.3058 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 260 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195173 -2227.8765 -2227.8765 881.82348 -486.39838 708.3947 2423.4741 -2227.8765 0 1195200 -2227.8942 -2227.8942 166.06517 235.86848 63.69453 198.6325 -2227.8942 0 1195300 -2227.8968 -2227.8968 0.8387059 21.900215 -18.77984 -0.60425749 -2227.8968 0 1195400 -2227.8968 -2227.8968 -0.48525839 -1.0326624 -0.50161213 0.078499393 -2227.8968 0 1195500 -2227.8968 -2227.8968 0.77961536 0.75552538 0.85703821 0.72628248 -2227.8968 0 1195600 -2227.8968 -2227.8968 -0.11832306 -0.29229489 -0.044166567 -0.018507728 -2227.8968 0 1195700 -2227.8968 -2227.8968 0.054937017 0.10363904 0.017576133 0.043595875 -2227.8968 0 1195800 -2227.8968 -2227.8968 0.0066005065 -0.0031336285 0.0051405213 0.017794627 -2227.8968 0 1195892 -2227.8968 -2227.8968 0.00032180991 0.0077552451 0.0030737141 -0.0098635295 -2227.8968 0 Loop time of 1.66736 on 1 procs for 719 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 = -2227.87649449 -2227.89684974 -2227.89684974 Force two-norm initial, final = 8.63774 4.80106e-05 Force max component initial, final = 7.99237 3.25283e-05 Final line search alpha, max atom move = 1 3.25283e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1635 | 1.1635 | 1.1635 | 0.0 | 69.78 Neigh | 0.28772 | 0.28772 | 0.28772 | 0.0 | 17.26 Comm | 0.061721 | 0.061721 | 0.061721 | 0.0 | 3.70 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.05 Other | | 0.1535 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 264 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195892 -2227.5338 -2227.5338 547.17627 -381.25114 440.16913 1582.6108 -2227.5338 0 1195900 -2227.5398 -2227.5398 -69.632192 -42.936553 -49.836315 -116.12371 -2227.5398 0 1196000 -2227.5425 -2227.5425 59.887106 51.853814 68.55189 59.255613 -2227.5425 0 1196100 -2227.5426 -2227.5426 -1.105431 -1.6607733 -2.1453748 0.48985502 -2227.5426 0 1196200 -2227.5426 -2227.5426 -0.11660947 0.39709812 0.17031807 -0.91724461 -2227.5426 0 1196300 -2227.5426 -2227.5426 0.15545013 0.11727271 0.29892083 0.050156856 -2227.5426 0 1196400 -2227.5426 -2227.5426 0.15918733 0.099962381 0.29397048 0.083629134 -2227.5426 0 1196500 -2227.5426 -2227.5426 0.21224432 0.29565573 0.19852876 0.14254848 -2227.5426 0 1196600 -2227.5426 -2227.5426 -0.79369295 -1.1492548 -0.33154837 -0.90027567 -2227.5426 0 1196696 -2227.5426 -2227.5426 0.027527061 0.041664948 0.015407652 0.025508582 -2227.5426 0 Loop time of 2.4796 on 1 procs for 804 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 = -2227.53380419 -2227.54262705 -2227.54262705 Force two-norm initial, final = 5.66506 0.000212638 Force max component initial, final = 5.22022 0.000137452 Final line search alpha, max atom move = 1 0.000137452 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7864 | 1.7864 | 1.7864 | 0.0 | 72.04 Neigh | 0.38314 | 0.38314 | 0.38314 | 0.0 | 15.45 Comm | 0.062383 | 0.062383 | 0.062383 | 0.0 | 2.52 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.04 Other | | 0.2465 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 268 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196696 -2227.3794 -2227.3794 270.42792 -124.92 202.34408 733.85968 -2227.3794 0 1196700 -2227.3797 -2227.3797 -295.11678 -524.72307 -508.2068 147.57952 -2227.3797 0 1196800 -2227.3813 -2227.3813 -5.6384762 -12.661772 -6.5472165 2.2935597 -2227.3813 0 1196900 -2227.3813 -2227.3813 -1.700485 -2.5223721 3.4591118 -6.0381948 -2227.3813 0 1197000 -2227.3813 -2227.3813 -0.20991081 -0.051087574 -0.28369929 -0.29494556 -2227.3813 0 1197100 -2227.3813 -2227.3813 -0.014804637 0.24933047 -0.3632708 0.069526419 -2227.3813 0 1197200 -2227.3813 -2227.3813 0.14674203 0.22068217 0.085611141 0.13393278 -2227.3813 0 1197288 -2227.3813 -2227.3813 -0.1606431 -0.21692776 -0.2836182 0.018616643 -2227.3813 0 Loop time of 2.10338 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 = -2227.37944756 -2227.38134984 -2227.38134984 Force two-norm initial, final = 2.59211 0.00122505 Force max component initial, final = 2.42091 0.000935667 Final line search alpha, max atom move = 1 0.000935667 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4039 | 1.4039 | 1.4039 | 0.0 | 66.74 Neigh | 0.39924 | 0.39924 | 0.39924 | 0.0 | 18.98 Comm | 0.095142 | 0.095142 | 0.095142 | 0.0 | 4.52 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.03 Other | | 0.2043 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 194 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197288 -2227.4145 -2227.4145 -21.861269 37.968394 4.9821174 -108.53432 -2227.4145 0 1197300 -2227.4145 -2227.4145 23.279174 28.725264 -6.2183738 47.330631 -2227.4145 0 1197400 -2227.4145 -2227.4145 1.0363221 1.4742948 0.3124406 1.322231 -2227.4145 0 1197500 -2227.4145 -2227.4145 0.37533701 0.41164172 1.0146982 -0.30032894 -2227.4145 0 1197600 -2227.4145 -2227.4145 -0.019081444 -0.068899033 -0.060428724 0.072083425 -2227.4145 0 1197700 -2227.4145 -2227.4145 -0.096598001 -0.010647484 -0.27197258 -0.0071739407 -2227.4145 0 1197800 -2227.4145 -2227.4145 -0.021650498 -0.071726261 0.0084642435 -0.0016894768 -2227.4145 0 1197900 -2227.4145 -2227.4145 -0.0052125262 0.0056314701 -0.016771317 -0.0044977315 -2227.4145 0 1197968 -2227.4145 -2227.4145 -0.015270158 -0.025148834 -0.0018519991 -0.01880964 -2227.4145 0 Loop time of 1.76661 on 1 procs for 680 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 = -2227.41449069 -2227.41454632 -2227.41454632 Force two-norm initial, final = 0.389594 0.000104759 Force max component initial, final = 0.358061 8.29668e-05 Final line search alpha, max atom move = 1 8.29668e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2386 | 1.2386 | 1.2386 | 0.0 | 70.11 Neigh | 0.30901 | 0.30901 | 0.30901 | 0.0 | 17.49 Comm | 0.057562 | 0.057562 | 0.057562 | 0.0 | 3.26 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.04 Other | | 0.1605 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197968 -2227.6397 -2227.6397 -371.61821 175.80001 -281.38313 -1009.2715 -2227.6397 0 1198000 -2227.6429 -2227.6429 -32.434219 -14.385984 -14.278072 -68.6386 -2227.6429 0 1198100 -2227.6432 -2227.6432 -7.1913886 9.2404274 -57.678865 26.864272 -2227.6432 0 1198200 -2227.6433 -2227.6433 -0.63617419 -1.3751416 -0.45993229 -0.073448708 -2227.6433 0 1198300 -2227.6433 -2227.6433 -0.060380046 -0.044316598 -0.1097092 -0.027114339 -2227.6433 0 1198400 -2227.6433 -2227.6433 0.091096883 0.26468237 0.04002981 -0.031421531 -2227.6433 0 1198500 -2227.6433 -2227.6433 0.014598444 -0.00064717954 0.030397393 0.01404512 -2227.6433 0 1198600 -2227.6433 -2227.6433 -0.014635387 -0.0029261381 0.0046078376 -0.045587859 -2227.6433 0 1198700 -2227.6433 -2227.6433 0.0021473522 0.001879633 0.0020119939 0.0025504297 -2227.6433 0 1198714 -2227.6433 -2227.6433 2.5411268e-05 -0.00012861127 0.00016070041 4.4144659e-05 -2227.6433 0 Loop time of 2.76707 on 1 procs for 746 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 = -2227.63968978 -2227.64325534 -2227.64325534 Force two-norm initial, final = 3.566 8.03621e-07 Force max component initial, final = 3.32962 5.30119e-07 Final line search alpha, max atom move = 1 5.30119e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9188 | 1.9188 | 1.9188 | 0.0 | 69.34 Neigh | 0.47723 | 0.47723 | 0.47723 | 0.0 | 17.25 Comm | 0.10352 | 0.10352 | 0.10352 | 0.0 | 3.74 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.03 Other | | 0.2663 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 225 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198714 -2228.0507 -2228.0507 -616.96321 408.50073 -494.81373 -1764.5766 -2228.0507 0 1198800 -2228.0621 -2228.0621 33.391546 53.822649 -103.02455 149.37654 -2228.0621 0 1198900 -2228.0623 -2228.0623 -8.840339 -21.135399 18.046019 -23.431637 -2228.0623 0 1199000 -2228.0623 -2228.0623 0.22253426 3.0323102 0.26298257 -2.62769 -2228.0623 0 1199100 -2228.0623 -2228.0623 -5.7846053 -8.3705414 -11.103576 2.1203019 -2228.0623 0 1199200 -2228.0623 -2228.0623 0.21962953 0.31993915 0.40901573 -0.070066284 -2228.0623 0 1199300 -2228.0623 -2228.0623 -0.070003066 0.069208476 -0.076201299 -0.20301638 -2228.0623 0 1199400 -2228.0623 -2228.0623 0.31661183 0.30250497 0.24240093 0.40492958 -2228.0623 0 1199500 -2228.0623 -2228.0623 0.015417372 -0.0031246606 0.025503093 0.023873684 -2228.0623 0 1199524 -2228.0623 -2228.0623 0.0067676488 0.0084129968 0.012487839 -0.0005978896 -2228.0623 0 Loop time of 1.93376 on 1 procs for 810 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 = -2228.05067721 -2228.06227687 -2228.06227687 Force two-norm initial, final = 6.30661 6.66713e-05 Force max component initial, final = 5.82094 4.11898e-05 Final line search alpha, max atom move = 1 4.11898e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2237 | 1.2237 | 1.2237 | 0.0 | 63.28 Neigh | 0.44108 | 0.44108 | 0.44108 | 0.0 | 22.81 Comm | 0.082625 | 0.082625 | 0.082625 | 0.0 | 4.27 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.05 Other | | 0.1851 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 248 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199524 -2228.6349 -2228.6349 -887.69004 536.28408 -718.09094 -2481.2633 -2228.6349 0 1199600 -2228.6576 -2228.6576 -65.877945 45.514826 -209.66639 -33.482266 -2228.6576 0 1199700 -2228.6582 -2228.6582 -9.6902541 -12.703332 -14.502505 -1.8649258 -2228.6582 0 1199800 -2228.6583 -2228.6583 -17.406086 -15.280949 -22.410102 -14.527207 -2228.6583 0 1199900 -2228.6583 -2228.6583 0.16729996 -1.250327 -0.10473141 1.8569583 -2228.6583 0 1200000 -2228.6583 -2228.6583 -0.011151209 0.038561668 -0.029558155 -0.04245714 -2228.6583 0 1200100 -2228.6583 -2228.6583 -0.017096078 0.0011741439 -0.04459988 -0.007862496 -2228.6583 0 1200200 -2228.6583 -2228.6583 0.0030698985 -0.011045624 0.01253573 0.0077195891 -2228.6583 0 1200300 -2228.6583 -2228.6583 -0.0057224591 -0.010035726 0.0099782102 -0.017109861 -2228.6583 0 1200357 -2228.6583 -2228.6583 0.00079468136 0.00065670944 0.0011970463 0.00053028833 -2228.6583 0 Loop time of 2.37724 on 1 procs for 833 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 = -2228.63491486 -2228.65825794 -2228.65825794 Force two-norm initial, final = 8.86087 4.85229e-06 Force max component initial, final = 8.18402 3.94761e-06 Final line search alpha, max atom move = 1 3.94761e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5613 | 1.5613 | 1.5613 | 0.0 | 65.68 Neigh | 0.49816 | 0.49816 | 0.49816 | 0.0 | 20.96 Comm | 0.096288 | 0.096288 | 0.096288 | 0.0 | 4.05 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.04 Other | | 0.2202 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 278 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200357 -2229.3687 -2229.3687 -1111.2338 692.50854 -946.2793 -3079.9306 -2229.3687 0 1200400 -2229.4027 -2229.4027 66.237755 -24.873182 163.39796 60.188489 -2229.4027 0 1200500 -2229.405 -2229.405 -7.9117028 -12.8355 -9.506881 -1.392727 -2229.405 0 1200600 -2229.4051 -2229.4051 8.5899419 14.350946 0.034867916 11.384011 -2229.4051 0 1200700 -2229.4051 -2229.4051 0.44970912 1.5465117 0.28439298 -0.4817773 -2229.4051 0 1200800 -2229.4051 -2229.4051 1.6095053 3.966962 2.764014 -1.9024603 -2229.4051 0 1200900 -2229.4051 -2229.4051 -0.036507646 0.07054941 -0.12464038 -0.055431964 -2229.4051 0 1201000 -2229.4051 -2229.4051 -0.18158737 -0.31070149 -0.28383158 0.04977096 -2229.4051 0 1201100 -2229.4051 -2229.4051 1.4392104e-05 0.0020801843 -0.00082457822 -0.0012124298 -2229.4051 0 1201200 -2229.4051 -2229.4051 -1.550053e-05 -1.9513786e-05 6.1276869e-06 -3.3115489e-05 -2229.4051 0 1201300 -2229.4051 -2229.4051 -1.2933157e-07 1.0661686e-07 -3.1316692e-07 -1.8144467e-07 -2229.4051 0 1201370 -2229.4051 -2229.4051 1.9956256e-09 5.8775004e-08 -8.6271255e-09 -4.4161002e-08 -2229.4051 0 Loop time of 2.23753 on 1 procs for 1013 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 = -2229.36869009 -2229.40508243 -2229.40508243 Force two-norm initial, final = 11.0642 2.61588e-10 Force max component initial, final = 10.1567 1.93759e-10 Final line search alpha, max atom move = 1 1.93759e-10 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5374 | 1.5374 | 1.5374 | 0.0 | 68.71 Neigh | 0.42242 | 0.42242 | 0.42242 | 0.0 | 18.88 Comm | 0.097147 | 0.097147 | 0.097147 | 0.0 | 4.34 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.05 Other | | 0.1792 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 389 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201370 -2230.2067 -2230.2067 -1252.205 864.3328 -1148.6864 -3472.2613 -2230.2067 0 1201400 -2230.2485 -2230.2485 -406.22138 -1022.8895 -456.12668 260.35205 -2230.2485 0 1201500 -2230.2531 -2230.2531 -0.33139006 -3.9758377 -5.790714 8.7723816 -2230.2531 0 1201600 -2230.2533 -2230.2533 -1.7706844 1.7659224 -0.45596911 -6.6220064 -2230.2533 0 1201700 -2230.2533 -2230.2533 -0.23419442 -1.1101661 0.060034459 0.34754836 -2230.2533 0 1201800 -2230.2533 -2230.2533 -0.85603428 -0.82579143 -2.141739 0.39942758 -2230.2533 0 1201900 -2230.2533 -2230.2533 -0.63309136 -1.0296434 -0.44720294 -0.42242775 -2230.2533 0 1202000 -2230.2533 -2230.2533 0.10284573 -0.014854963 -0.052562556 0.3759547 -2230.2533 0 1202015 -2230.2533 -2230.2533 0.056492909 0.010872768 -0.022517064 0.18112302 -2230.2533 0 Loop time of 2.27101 on 1 procs for 645 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 = -2230.20667606 -2230.25328431 -2230.25328431 Force two-norm initial, final = 12.6086 0.000685806 Force max component initial, final = 11.4477 0.000597174 Final line search alpha, max atom move = 1 0.000597174 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4326 | 1.4326 | 1.4326 | 0.0 | 63.08 Neigh | 0.53091 | 0.53091 | 0.53091 | 0.0 | 23.38 Comm | 0.09437 | 0.09437 | 0.09437 | 0.0 | 4.16 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.03 Other | | 0.2122 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48504 ave 48504 max 48504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48504 Ave neighs/atom = 418.138 Neighbor list builds = 331 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202015 -2231.0674 -2231.0674 -1230.4752 1074.8858 -1329.2605 -3437.0509 -2231.0674 0 1202100 -2231.114 -2231.114 -56.506115 64.574284 -186.57953 -47.513102 -2231.114 0 1202200 -2231.1153 -2231.1153 -90.214493 -106.91574 -27.64452 -136.08322 -2231.1153 0 1202300 -2231.1154 -2231.1154 4.500513 0.64840568 -2.0359752 14.889109 -2231.1154 0 1202400 -2231.1154 -2231.1154 -0.85336808 -1.6528415 1.0447086 -1.9519713 -2231.1154 0 1202500 -2231.1154 -2231.1154 0.23673146 -0.14070551 -0.080244712 0.93114461 -2231.1154 0 1202600 -2231.1154 -2231.1154 -0.43035593 -0.66393486 -0.56084256 -0.06629037 -2231.1154 0 1202700 -2231.1154 -2231.1154 -0.049407222 -0.18061962 0.02824004 0.0041579113 -2231.1154 0 1202800 -2231.1154 -2231.1154 -0.18057334 -0.10488722 -0.34768684 -0.089145963 -2231.1154 0 1202900 -2231.1154 -2231.1154 0.0023012737 -0.014077504 -0.0066632985 0.027644624 -2231.1154 0 1203000 -2231.1154 -2231.1154 -0.002013622 -0.010730593 -0.0069473667 0.011637093 -2231.1154 0 1203100 -2231.1154 -2231.1154 -0.00010425767 -0.0012116887 -0.00032380684 0.0012227225 -2231.1154 0 1203200 -2231.1154 -2231.1154 2.8424378e-05 8.9590279e-06 4.1019054e-05 3.5295052e-05 -2231.1154 0 1203297 -2231.1154 -2231.1154 -5.6970614e-08 -6.7847189e-08 -6.3609041e-08 -3.9455611e-08 -2231.1154 0 Loop time of 4.77641 on 1 procs for 1282 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 = -2231.06737469 -2231.11543135 -2231.11543135 Force two-norm initial, final = 12.8718 5.22046e-10 Force max component initial, final = 11.3286 2.23528e-10 Final line search alpha, max atom move = 1 2.23528e-10 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2604 | 3.2604 | 3.2604 | 0.0 | 68.26 Neigh | 0.81336 | 0.81336 | 0.81336 | 0.0 | 17.03 Comm | 0.2234 | 0.2234 | 0.2234 | 0.0 | 4.68 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.01 Modify | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.03 Other | | 0.4774 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 400 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203297 -2231.816 -2231.816 -1051.1713 1249.8306 -1465.5936 -2937.7508 -2231.816 0 1203300 -2231.8189 -2231.8189 220.92859 -723.26022 791.50428 594.54173 -2231.8189 0 1203400 -2231.8512 -2231.8512 -7.5051068 -3.1862959 -13.821037 -5.5079875 -2231.8512 0 1203500 -2231.8514 -2231.8514 1.4800866 -1.2387654 5.0380339 0.64099116 -2231.8514 0 1203600 -2231.8514 -2231.8514 1.6424644 -5.7699745 1.185862 9.5115057 -2231.8514 0 1203700 -2231.8514 -2231.8514 0.82316463 2.976764 -1.1155978 0.60832767 -2231.8514 0 1203800 -2231.8514 -2231.8514 0.020278704 0.057134945 -0.083119006 0.086820173 -2231.8514 0 1203896 -2231.8514 -2231.8514 0.090042198 0.13241723 0.16441187 -0.026702506 -2231.8514 0 Loop time of 2.54019 on 1 procs for 599 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 = -2231.81601625 -2231.85140804 -2231.85140804 Force two-norm initial, final = 11.7536 0.000726907 Force max component initial, final = 9.68032 0.000541729 Final line search alpha, max atom move = 1 0.000541729 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5696 | 1.5696 | 1.5696 | 0.0 | 61.79 Neigh | 0.68479 | 0.68479 | 0.68479 | 0.0 | 26.96 Comm | 0.1059 | 0.1059 | 0.1059 | 0.0 | 4.17 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.03 Other | | 0.1791 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 356 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203896 -2232.2602 -2232.2602 -593.02586 1438.6835 -1499.5434 -1718.2176 -2232.2602 0 1203900 -2232.263 -2232.263 898.61304 1947.7678 442.64589 305.42542 -2232.263 0 1204000 -2232.2728 -2232.2728 -10.838792 -15.849464 -0.84542417 -15.821489 -2232.2728 0 1204100 -2232.273 -2232.273 -6.9012013 -28.497797 15.393725 -7.5995317 -2232.273 0 1204200 -2232.273 -2232.273 -1.1225725 -2.7693961 0.27628495 -0.87460628 -2232.273 0 1204300 -2232.273 -2232.273 -0.14719865 -0.12143192 -0.18413104 -0.136033 -2232.273 0 1204400 -2232.273 -2232.273 -0.05847306 -0.011236543 -0.093190962 -0.070991675 -2232.273 0 1204500 -2232.273 -2232.273 0.0053516946 0.0042843248 0.0089746921 0.002796067 -2232.273 0 1204567 -2232.273 -2232.273 0.0024787414 0.0035461206 0.014327541 -0.010437437 -2232.273 0 Loop time of 1.70564 on 1 procs for 671 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 = -2232.26021822 -2232.27302485 -2232.27302485 Force two-norm initial, final = 8.96406 5.96238e-05 Force max component initial, final = 5.66057 4.72049e-05 Final line search alpha, max atom move = 1 4.72049e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0281 | 1.0281 | 1.0281 | 0.0 | 60.28 Neigh | 0.45031 | 0.45031 | 0.45031 | 0.0 | 26.40 Comm | 0.077308 | 0.077308 | 0.077308 | 0.0 | 4.53 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.05 Other | | 0.1489 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 314 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204567 -2232.1894 -2232.1894 137.75998 1530.3756 -1418.6131 301.51745 -2232.1894 0 1204600 -2232.1907 -2232.1907 -6.3400408 -8.0630413 -6.6446288 -4.3124523 -2232.1907 0 1204700 -2232.1908 -2232.1908 0.70343664 1.6008447 0.60835088 -0.098885686 -2232.1908 0 1204800 -2232.1908 -2232.1908 -0.81251056 -0.22169374 -0.86666737 -1.3491706 -2232.1908 0 1204900 -2232.1908 -2232.1908 -0.0045387462 0.02800186 0.050442196 -0.092060295 -2232.1908 0 1205000 -2232.1908 -2232.1908 0.13182837 0.19218566 0.11192658 0.091372872 -2232.1908 0 1205027 -2232.1908 -2232.1908 -0.067182591 -0.097321256 0.030498263 -0.13472478 -2232.1908 0 Loop time of 0.958166 on 1 procs for 460 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.18941835 -2232.19075646 -2232.19075646 Force two-norm initial, final = 6.94844 0.000613981 Force max component initial, final = 5.04115 0.000443792 Final line search alpha, max atom move = 1 0.000443792 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70183 | 0.70183 | 0.70183 | 0.0 | 73.25 Neigh | 0.13994 | 0.13994 | 0.13994 | 0.0 | 14.60 Comm | 0.033742 | 0.033742 | 0.033742 | 0.0 | 3.52 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.06 Other | | 0.08199 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205027 -2231.4738 -2231.4738 1097.2457 1511.723 -1188.7843 2968.7983 -2231.4738 0 1205100 -2231.5051 -2231.5051 -12.164686 -45.242841 -19.438473 28.187255 -2231.5051 0 1205200 -2231.5058 -2231.5058 -38.246322 -62.119522 -28.216436 -24.403008 -2231.5058 0 1205300 -2231.5059 -2231.5059 -3.2177808 -0.67553032 1.1266415 -10.104454 -2231.5059 0 1205400 -2231.5059 -2231.5059 -1.7431032 -1.8156308 -0.27065091 -3.143028 -2231.5059 0 1205500 -2231.5059 -2231.5059 0.084792652 1.301562 0.043315913 -1.0904999 -2231.5059 0 1205576 -2231.5059 -2231.5059 -0.0085212076 0.086152453 -0.13454827 0.022832193 -2231.5059 0 Loop time of 1.30979 on 1 procs for 549 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 = -2231.47382885 -2231.50587181 -2231.50587181 Force two-norm initial, final = 11.8305 0.000661298 Force max component initial, final = 9.77964 0.000443389 Final line search alpha, max atom move = 1 0.000443389 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74934 | 0.74934 | 0.74934 | 0.0 | 57.21 Neigh | 0.38786 | 0.38786 | 0.38786 | 0.0 | 29.61 Comm | 0.054934 | 0.054934 | 0.054934 | 0.0 | 4.19 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.05 Other | | 0.1169 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 364 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205576 -2230.1704 -2230.1704 1992.8351 1307.1988 -881.74502 5553.0514 -2230.1704 0 1205600 -2230.2636 -2230.2636 -22.535425 107.42505 -1104.2235 929.19213 -2230.2636 0 1205700 -2230.2752 -2230.2752 -24.402053 -18.681314 -25.811068 -28.713777 -2230.2752 0 1205800 -2230.276 -2230.276 -1.4716282 7.4625792 -12.249686 0.37222271 -2230.276 0 1205900 -2230.276 -2230.276 -0.093303798 -1.4919091 1.3106079 -0.098610177 -2230.276 0 1206000 -2230.276 -2230.276 -3.5743859 -4.1756828 -4.6643919 -1.8830829 -2230.276 0 1206100 -2230.276 -2230.276 0.18944047 0.13607225 0.21722897 0.21502021 -2230.276 0 1206200 -2230.276 -2230.276 0.071870686 0.15614109 0.13728488 -0.077813909 -2230.276 0 1206300 -2230.276 -2230.276 -0.033842759 0.0034036567 -0.084520304 -0.020411629 -2230.276 0 1206400 -2230.276 -2230.276 -0.06450697 -0.1816637 0.039179333 -0.051036539 -2230.276 0 1206500 -2230.276 -2230.276 -0.032705054 -0.028485331 -0.047998806 -0.021631025 -2230.276 0 1206509 -2230.276 -2230.276 0.012253513 -0.0093307895 0.0086472589 0.03744407 -2230.276 0 Loop time of 2.01597 on 1 procs for 933 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 = -2230.17040809 -2230.2760352 -2230.2760352 Force two-norm initial, final = 19.4089 0.000145847 Force max component initial, final = 18.2963 0.00012336 Final line search alpha, max atom move = 1 0.00012336 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3568 | 1.3568 | 1.3568 | 0.0 | 67.30 Neigh | 0.41975 | 0.41975 | 0.41975 | 0.0 | 20.82 Comm | 0.084053 | 0.084053 | 0.084053 | 0.0 | 4.17 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.05 Other | | 0.1541 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 342 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206509 -2228.498 -2228.498 2683.7255 1004.2312 -557.99237 7604.9377 -2228.498 0 1206600 -2228.682 -2228.682 -14.85311 8.7528654 -13.135536 -40.176661 -2228.682 0 1206700 -2228.6842 -2228.6842 1.3357281 -118.94856 29.914462 93.041279 -2228.6842 0 1206800 -2228.6845 -2228.6845 11.213559 39.655504 -2.3156656 -3.6991607 -2228.6845 0 1206900 -2228.6845 -2228.6845 2.4720774 4.118861 -2.9655394 6.2629105 -2228.6845 0 1207000 -2228.6845 -2228.6845 0.40125754 0.39645652 0.29176204 0.51555407 -2228.6845 0 1207100 -2228.6845 -2228.6845 -0.12507567 -0.61047491 0.82024781 -0.58499993 -2228.6845 0 1207200 -2228.6845 -2228.6845 -0.0090372282 0.04340978 0.026007092 -0.096528557 -2228.6845 0 1207300 -2228.6845 -2228.6845 0.014996579 0.01757731 0.0071237732 0.020288653 -2228.6845 0 1207400 -2228.6845 -2228.6845 0.00023094692 0.0001343794 -0.00057129387 0.0011297552 -2228.6845 0 1207500 -2228.6845 -2228.6845 -2.1492536e-06 -6.4798243e-06 -3.7098468e-05 3.7130532e-05 -2228.6845 0 1207600 -2228.6845 -2228.6845 1.0772182e-07 -4.554483e-07 7.4652152e-07 3.2092236e-08 -2228.6845 0 1207650 -2228.6845 -2228.6845 -6.4214305e-08 -9.7353547e-08 -7.4549127e-09 -8.7834456e-08 -2228.6845 0 Loop time of 2.9091 on 1 procs for 1141 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 = -2228.49798937 -2228.68448873 -2228.68448873 Force two-norm initial, final = 25.8829 5.41713e-10 Force max component initial, final = 25.066 3.21062e-10 Final line search alpha, max atom move = 1 3.21062e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0428 | 2.0428 | 2.0428 | 0.0 | 70.22 Neigh | 0.47093 | 0.47093 | 0.47093 | 0.0 | 16.19 Comm | 0.10166 | 0.10166 | 0.10166 | 0.0 | 3.49 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.04 Other | | 0.2921 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 440 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207650 -2226.7084 -2226.7084 2982.8996 584.73699 -313.46658 8677.4283 -2226.7084 0 1207700 -2226.9317 -2226.9317 -14.677547 -35.419912 43.930306 -52.543035 -2226.9317 0 1207800 -2226.9394 -2226.9394 -196.90179 -127.45935 -97.512054 -365.73396 -2226.9394 0 1207900 -2226.941 -2226.941 22.283946 36.400979 18.092034 12.358826 -2226.941 0 1208000 -2226.9411 -2226.9411 2.8962459 5.2894998 7.3231666 -3.9239286 -2226.9411 0 1208100 -2226.9411 -2226.9411 -2.5488793 2.3213121 -5.3895324 -4.5784176 -2226.9411 0 1208200 -2226.9411 -2226.9411 -0.19459534 0.28347167 -0.31862617 -0.54863151 -2226.9411 0 1208300 -2226.9411 -2226.9411 0.21090686 -1.1211814 -0.0030042574 1.7569062 -2226.9411 0 1208400 -2226.9411 -2226.9411 -0.20843413 -0.14176561 -0.42508828 -0.058448507 -2226.9411 0 1208500 -2226.9411 -2226.9411 -0.024348293 0.035797338 0.056322062 -0.16516428 -2226.9411 0 1208600 -2226.9411 -2226.9411 -0.021981747 0.069906239 0.014029622 -0.1498811 -2226.9411 0 1208629 -2226.9411 -2226.9411 0.049284876 -0.047012333 0.014186327 0.18068063 -2226.9411 0 Loop time of 2.29854 on 1 procs for 979 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 = -2226.70844768 -2226.94107718 -2226.94107718 Force two-norm initial, final = 29.2967 0.000723815 Force max component initial, final = 28.6152 0.000595769 Final line search alpha, max atom move = 1 0.000595769 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4313 | 1.4313 | 1.4313 | 0.0 | 62.27 Neigh | 0.58745 | 0.58745 | 0.58745 | 0.0 | 25.56 Comm | 0.095577 | 0.095577 | 0.095577 | 0.0 | 4.16 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.05 Other | | 0.1829 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 495 Dangerous builds = 353 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208629 -2224.9709 -2224.9709 2996.317 206.89373 -137.08128 8919.1385 -2224.9709 0 1208700 -2225.2017 -2225.2017 199.11455 -258.59433 103.20677 752.73123 -2225.2017 0 1208800 -2225.2093 -2225.2093 21.397802 -0.58403804 -2.7694144 67.546857 -2225.2093 0 1208900 -2225.2098 -2225.2098 8.3720121 -3.5734199 19.029936 9.6595204 -2225.2098 0 1209000 -2225.2098 -2225.2098 -1.9339765 -3.4822292 12.261197 -14.580897 -2225.2098 0 1209100 -2225.2098 -2225.2098 0.96251915 3.4465673 0.44944476 -1.0084546 -2225.2098 0 1209200 -2225.2098 -2225.2098 -0.019031185 -0.030422465 -0.097923887 0.071252798 -2225.2098 0 1209300 -2225.2098 -2225.2098 0.092732301 0.035698064 0.021519628 0.22097921 -2225.2098 0 1209400 -2225.2098 -2225.2098 -0.0059468797 -0.0060078735 -0.0045432239 -0.0072895415 -2225.2098 0 1209500 -2225.2098 -2225.2098 -0.0020411974 -0.0073789604 -0.0061703684 0.0074257364 -2225.2098 0 1209563 -2225.2098 -2225.2098 0.0057511565 0.00032225575 0.0069981282 0.0099330856 -2225.2098 0 Loop time of 2.49204 on 1 procs for 934 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.97089129 -2225.20984133 -2225.20984133 Force two-norm initial, final = 30.0375 4.07106e-05 Force max component initial, final = 29.4291 3.27724e-05 Final line search alpha, max atom move = 1 3.27724e-05 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4842 | 1.4842 | 1.4842 | 0.0 | 59.56 Neigh | 0.72941 | 0.72941 | 0.72941 | 0.0 | 29.27 Comm | 0.12106 | 0.12106 | 0.12106 | 0.0 | 4.86 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.04 Other | | 0.1561 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 440 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209563 -2223.3783 -2223.3783 2832.2472 -61.771867 -35.480587 8593.9941 -2223.3783 0 1209600 -2223.583 -2223.583 695.84471 -697.41746 1270.6755 1514.276 -2223.583 0 1209700 -2223.5947 -2223.5947 -50.992179 -114.97483 -27.724781 -10.276924 -2223.5947 0 1209800 -2223.5954 -2223.5954 -5.0295271 69.764103 -61.160675 -23.692009 -2223.5954 0 1209900 -2223.5954 -2223.5954 0.47833293 0.3204854 0.19778991 0.91672349 -2223.5954 0 1210000 -2223.5954 -2223.5954 -5.0765623 -4.7221372 -3.7776463 -6.7299033 -2223.5954 0 1210100 -2223.5954 -2223.5954 -0.79167217 -0.6066246 -1.4919859 -0.27640603 -2223.5954 0 1210200 -2223.5954 -2223.5954 0.15648609 -0.045542778 0.21423349 0.30076756 -2223.5954 0 1210300 -2223.5954 -2223.5954 0.011861877 -0.068040879 -0.032330248 0.13595676 -2223.5954 0 1210400 -2223.5954 -2223.5954 0.0047445926 0.0040224896 0.0074208205 0.0027904676 -2223.5954 0 1210500 -2223.5954 -2223.5954 0.0038208647 0.0035986542 -0.010838599 0.018702539 -2223.5954 0 1210534 -2223.5954 -2223.5954 0.016860658 0.016313261 0.011130885 0.02313783 -2223.5954 0 Loop time of 3.13498 on 1 procs for 971 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 = -2223.37834442 -2223.59542069 -2223.59542069 Force two-norm initial, final = 28.9268 0.000101197 Force max component initial, final = 28.3733 7.63865e-05 Final line search alpha, max atom move = 1 7.63865e-05 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9818 | 1.9818 | 1.9818 | 0.0 | 63.21 Neigh | 0.78003 | 0.78003 | 0.78003 | 0.0 | 24.88 Comm | 0.12903 | 0.12903 | 0.12903 | 0.0 | 4.12 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.04 Other | | 0.2428 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 458 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210534 -2221.9675 -2221.9675 2545.3155 -214.02552 12.423076 7837.5489 -2221.9675 0 1210600 -2222.1407 -2222.1407 175.49997 194.30051 -124.73807 456.93747 -2222.1407 0 1210700 -2222.148 -2222.148 -14.028021 -5.6995477 -37.911207 1.5266913 -2222.148 0 1210800 -2222.1483 -2222.1483 -8.2052752 -7.3432966 -18.760126 1.4875967 -2222.1483 0 1210900 -2222.1483 -2222.1483 4.261905 2.9793806 5.5167593 4.2895753 -2222.1483 0 1211000 -2222.1484 -2222.1484 0.13466574 0.47427447 0.20644975 -0.276727 -2222.1484 0 1211100 -2222.1484 -2222.1484 0.132596 -0.12908075 2.0749515 -1.5480828 -2222.1484 0 1211200 -2222.1484 -2222.1484 -0.051557537 -0.045542436 -0.003535033 -0.10559514 -2222.1484 0 1211219 -2222.1484 -2222.1484 0.088324194 0.04860353 0.08958002 0.12678903 -2222.1484 0 Loop time of 1.77792 on 1 procs for 685 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 = -2221.96751053 -2222.14835391 -2222.14835391 Force two-norm initial, final = 26.3925 0.000578678 Force max component initial, final = 25.8911 0.000418831 Final line search alpha, max atom move = 1 0.000418831 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0619 | 1.0619 | 1.0619 | 0.0 | 59.73 Neigh | 0.49863 | 0.49863 | 0.49863 | 0.0 | 28.05 Comm | 0.071511 | 0.071511 | 0.071511 | 0.0 | 4.02 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.05 Other | | 0.1448 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 376 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211219 -2222.423 -2222.423 -448.67983 -106.27392 127.59658 -1367.3621 -2222.423 0 1211300 -2222.4293 -2222.4293 -20.069325 -41.474719 -45.982875 27.249619 -2222.4293 0 1211400 -2222.4294 -2222.4294 -0.63310698 -0.51659748 -1.3748949 -0.0078285865 -2222.4294 0 1211500 -2222.4294 -2222.4294 0.21849717 0.091252017 -0.0094499853 0.57368948 -2222.4294 0 1211600 -2222.4294 -2222.4294 -1.487229 -2.9538328 -1.2077644 -0.30008994 -2222.4294 0 1211700 -2222.4294 -2222.4294 0.0012959557 -0.0073716459 0.0015470836 0.0097124295 -2222.4294 0 1211800 -2222.4294 -2222.4294 -0.014884966 -0.013478174 -0.014847382 -0.016329342 -2222.4294 0 1211900 -2222.4294 -2222.4294 -0.0014918944 -0.00285911 -0.0035700566 0.0019534834 -2222.4294 0 1212000 -2222.4294 -2222.4294 -9.243133e-05 -0.00019289686 -0.00014917964 6.4782512e-05 -2222.4294 0 1212100 -2222.4294 -2222.4294 -2.2025687e-06 -1.4572657e-06 -2.1177864e-06 -3.032654e-06 -2222.4294 0 1212198 -2222.4294 -2222.4294 6.5357713e-09 5.2328098e-08 -2.0726191e-07 1.7454113e-07 -2222.4294 0 Loop time of 2.41526 on 1 procs for 979 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 = -2222.42298774 -2222.42944359 -2222.42944359 Force two-norm initial, final = 4.6352 9.36987e-10 Force max component initial, final = 4.51954 6.84981e-10 Final line search alpha, max atom move = 1 6.84981e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6596 | 1.6596 | 1.6596 | 0.0 | 68.71 Neigh | 0.43003 | 0.43003 | 0.43003 | 0.0 | 17.80 Comm | 0.091419 | 0.091419 | 0.091419 | 0.0 | 3.79 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0027251 | 0.0027251 | 0.0027251 | 0.0 | 0.11 Other | | 0.2313 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 238 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212198 -2221.0317 -2221.0317 2241.0909 -277.33664 86.563643 6914.0456 -2221.0317 0 1212200 -2221.0402 -2221.0402 -73.626722 267.04695 281.46277 -769.38989 -2221.0402 0 1212300 -2221.1708 -2221.1708 -49.40752 39.104856 -211.95856 24.631145 -2221.1708 0 1212400 -2221.1719 -2221.1719 -39.537612 -52.666726 -75.25423 9.3081204 -2221.1719 0 1212500 -2221.1722 -2221.1722 -14.161423 34.847678 -8.5303128 -68.801634 -2221.1722 0 1212600 -2221.1722 -2221.1722 1.6137507 1.3153904 -0.055664027 3.5815257 -2221.1722 0 1212700 -2221.1722 -2221.1722 -0.38333272 -1.8104867 0.08714147 0.57334709 -2221.1722 0 1212800 -2221.1722 -2221.1722 -0.075487123 -0.47532552 0.16740913 0.08145502 -2221.1722 0 1212900 -2221.1722 -2221.1722 -0.01633864 -0.017601146 -0.019414577 -0.012000198 -2221.1722 0 1213000 -2221.1722 -2221.1722 0.00075908412 0.00030222963 0.00051348468 0.001461538 -2221.1722 0 1213100 -2221.1722 -2221.1722 4.4105211e-05 0.00023157022 1.1500443e-05 -0.00011075504 -2221.1722 0 1213200 -2221.1722 -2221.1722 8.9420429e-06 -8.3237558e-06 3.9736973e-05 -4.5870882e-06 -2221.1722 0 1213300 -2221.1722 -2221.1722 -6.6733614e-07 -1.9546827e-07 -1.4192403e-06 -3.8729985e-07 -2221.1722 0 1213323 -2221.1722 -2221.1722 8.3919214e-09 -6.1809825e-09 1.9882824e-08 1.1473923e-08 -2221.1722 0 Loop time of 3.021 on 1 procs for 1125 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.03165862 -2221.1722495 -2221.1722495 Force two-norm initial, final = 23.2916 1.4645e-10 Force max component initial, final = 22.8504 6.57408e-11 Final line search alpha, max atom move = 1 6.57408e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1042 | 2.1042 | 2.1042 | 0.0 | 69.65 Neigh | 0.48296 | 0.48296 | 0.48296 | 0.0 | 15.99 Comm | 0.10654 | 0.10654 | 0.10654 | 0.0 | 3.53 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.04 Other | | 0.3257 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 430 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213323 -2220.0002 -2220.0002 1869.4785 -383.46652 83.998896 5907.9032 -2220.0002 0 1213400 -2220.1009 -2220.1009 42.932024 127.20282 -57.507021 59.100278 -2220.1009 0 1213500 -2220.1041 -2220.1041 -19.009818 -28.721105 -50.185604 21.877255 -2220.1041 0 1213600 -2220.1042 -2220.1042 -1.1007876 -1.9522067 1.2936075 -2.6437635 -2220.1042 0 1213700 -2220.1042 -2220.1042 2.1087033 1.9848248 3.3483013 0.9929838 -2220.1042 0 1213800 -2220.1042 -2220.1042 0.042030197 0.42955833 0.17636469 -0.47983244 -2220.1042 0 1213879 -2220.1042 -2220.1042 0.082507041 0.17392834 0.022222271 0.051370514 -2220.1042 0 Loop time of 1.18262 on 1 procs for 556 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 = -2220.00019632 -2220.1041875 -2220.1041875 Force two-norm initial, final = 19.9319 0.000725239 Force max component initial, final = 19.535 0.000575393 Final line search alpha, max atom move = 1 0.000575393 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69391 | 0.69391 | 0.69391 | 0.0 | 58.68 Neigh | 0.3425 | 0.3425 | 0.3425 | 0.0 | 28.96 Comm | 0.052157 | 0.052157 | 0.052157 | 0.0 | 4.41 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.05 Other | | 0.09328 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 324 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213879 -2219.1498 -2219.1498 1560.5148 -346.84906 90.393596 4938 -2219.1498 0 1213900 -2219.2146 -2219.2146 -902.45143 -449.27223 -600.98134 -1657.1007 -2219.2146 0 1214000 -2219.2225 -2219.2225 -96.787768 -74.720176 -109.2717 -106.37143 -2219.2225 0 1214100 -2219.2227 -2219.2227 -1.1052742 -5.9049056 17.78443 -15.195347 -2219.2227 0 1214200 -2219.2227 -2219.2227 -2.2792309 -3.0206052 -3.3151524 -0.50193495 -2219.2227 0 1214300 -2219.2227 -2219.2227 -0.10186636 -0.065555192 -0.28644585 0.046401958 -2219.2227 0 1214400 -2219.2227 -2219.2227 -0.22452444 -0.68985604 -0.032442372 0.048725101 -2219.2227 0 1214500 -2219.2227 -2219.2227 -0.020208441 -9.5048187e-06 -0.0039680015 -0.056647817 -2219.2227 0 1214600 -2219.2227 -2219.2227 0.0074924274 0.0037752739 0.0018809686 0.01682104 -2219.2227 0 1214700 -2219.2227 -2219.2227 -0.011377976 -0.017653626 -0.025782568 0.0093022666 -2219.2227 0 1214800 -2219.2227 -2219.2227 -6.3118261e-05 0.002468386 0.0034480337 -0.0061057745 -2219.2227 0 1214882 -2219.2227 -2219.2227 -0.0041042137 -0.0013300029 0.00059588822 -0.011578526 -2219.2227 0 Loop time of 1.97665 on 1 procs for 1003 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 = -2219.14977197 -2219.22271438 -2219.22271438 Force two-norm initial, final = 16.6654 3.90643e-05 Force max component initial, final = 16.3351 3.83023e-05 Final line search alpha, max atom move = 1 3.83023e-05 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3434 | 1.3434 | 1.3434 | 0.0 | 67.96 Neigh | 0.37972 | 0.37972 | 0.37972 | 0.0 | 19.21 Comm | 0.080974 | 0.080974 | 0.080974 | 0.0 | 4.10 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.06 Other | | 0.1712 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 337 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214882 -2218.4726 -2218.4726 1208.1699 -336.97403 50.863761 3910.6199 -2218.4726 0 1214900 -2218.5123 -2218.5123 -247.54563 -2.2652636 -421.90649 -318.46514 -2218.5123 0 1215000 -2218.519 -2218.519 -125.42592 -185.456 -59.365759 -131.45601 -2218.519 0 1215100 -2218.5195 -2218.5195 -26.704934 19.508429 -62.800576 -36.822655 -2218.5195 0 1215200 -2218.5196 -2218.5196 -1.5361626 -5.2972634 4.6592588 -3.9704832 -2218.5196 0 1215300 -2218.5196 -2218.5196 -0.082211212 0.043709586 -0.097173749 -0.19316947 -2218.5196 0 1215400 -2218.5196 -2218.5196 -0.082689311 -0.1181733 -0.081367605 -0.048527031 -2218.5196 0 1215500 -2218.5196 -2218.5196 -0.055531732 -0.097313565 0.034302656 -0.10358429 -2218.5196 0 1215600 -2218.5196 -2218.5196 0.00088578716 -0.015349793 0.0068831504 0.011124004 -2218.5196 0 1215700 -2218.5196 -2218.5196 0.0047909749 0.001340702 0.0075868857 0.005445337 -2218.5196 0 1215800 -2218.5196 -2218.5196 8.3304938e-05 0.00012266168 7.1833058e-05 5.542008e-05 -2218.5196 0 1215900 -2218.5196 -2218.5196 -5.2661933e-08 7.5395515e-07 2.6297453e-06 -3.5416862e-06 -2218.5196 0 1216000 -2218.5196 -2218.5196 -3.6016389e-08 -7.1392526e-08 -2.6734609e-08 -9.9220302e-09 -2218.5196 0 1216005 -2218.5196 -2218.5196 9.2352852e-09 5.9887468e-08 -6.6246432e-09 -2.555697e-08 -2218.5196 0 Loop time of 2.37227 on 1 procs for 1123 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 = -2218.47260336 -2218.51958799 -2218.51958799 Force two-norm initial, final = 13.2172 2.52444e-10 Force max component initial, final = 12.9413 1.9825e-10 Final line search alpha, max atom move = 1 1.9825e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5407 | 1.5407 | 1.5407 | 0.0 | 64.95 Neigh | 0.55652 | 0.55652 | 0.55652 | 0.0 | 23.46 Comm | 0.095683 | 0.095683 | 0.095683 | 0.0 | 4.03 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.05 Other | | 0.1778 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 374 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216005 -2217.9613 -2217.9613 891.69506 -296.91827 34.744565 2937.2589 -2217.9613 0 1216100 -2217.9879 -2217.9879 1.0579197 -11.957189 20.340098 -5.2091502 -2217.9879 0 1216200 -2217.9883 -2217.9883 3.3237093 7.4516427 0.44466907 2.0748163 -2217.9883 0 1216300 -2217.9883 -2217.9883 -2.4676895 1.5556364 -2.8334271 -6.1252776 -2217.9883 0 1216400 -2217.9883 -2217.9883 -0.1153951 -0.15504023 -0.86796335 0.6768183 -2217.9883 0 1216500 -2217.9883 -2217.9883 -0.92066525 0.60008191 -1.4223056 -1.9397721 -2217.9883 0 1216600 -2217.9883 -2217.9883 -0.04405885 -0.070309577 0.017453185 -0.079320159 -2217.9883 0 1216700 -2217.9883 -2217.9883 -0.11774709 -0.044573424 -0.22288905 -0.085778803 -2217.9883 0 1216800 -2217.9883 -2217.9883 0.022834722 0.01480833 0.02834236 0.025353476 -2217.9883 0 1216845 -2217.9883 -2217.9883 0.013939224 0.021791667 0.012789134 0.0072368721 -2217.9883 0 Loop time of 2.02182 on 1 procs for 840 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 = -2217.96130775 -2217.98832371 -2217.98832371 Force two-norm initial, final = 9.94309 0.000105573 Force max component initial, final = 9.72317 7.21549e-05 Final line search alpha, max atom move = 1 7.21549e-05 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3489 | 1.3489 | 1.3489 | 0.0 | 66.72 Neigh | 0.34696 | 0.34696 | 0.34696 | 0.0 | 17.16 Comm | 0.10508 | 0.10508 | 0.10508 | 0.0 | 5.20 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.04 Other | | 0.2198 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 316 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216845 -2217.6081 -2217.6081 628.76369 -200.08216 37.588632 2048.7846 -2217.6081 0 1216900 -2217.6206 -2217.6206 25.972869 106.04072 -121.02897 92.906859 -2217.6206 0 1217000 -2217.6212 -2217.6212 18.961033 76.855653 -24.465639 4.4930858 -2217.6212 0 1217100 -2217.6212 -2217.6212 -1.2688326 -2.709929 -3.7654852 2.6689165 -2217.6212 0 1217200 -2217.6212 -2217.6212 1.3806697 0.048964099 2.8463475 1.2466976 -2217.6212 0 1217300 -2217.6212 -2217.6212 -0.21447252 0.11214744 0.055623387 -0.81118838 -2217.6212 0 1217400 -2217.6212 -2217.6212 -0.023112946 0.018935015 -0.15701126 0.068737412 -2217.6212 0 1217500 -2217.6212 -2217.6212 0.33093293 0.26331955 0.25935138 0.47012788 -2217.6212 0 1217600 -2217.6212 -2217.6212 0.15869491 0.11224908 0.16854003 0.19529562 -2217.6212 0 1217700 -2217.6212 -2217.6212 7.0891723e-05 0.00020020146 0.0009976271 -0.00098515339 -2217.6212 0 1217800 -2217.6212 -2217.6212 4.1486406e-05 8.1467173e-05 6.6767498e-05 -2.3775455e-05 -2217.6212 0 1217844 -2217.6212 -2217.6212 6.6242414e-05 2.0793046e-06 -0.00077975865 0.00097640659 -2217.6212 0 Loop time of 3.05643 on 1 procs for 999 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 = -2217.60807708 -2217.62121851 -2217.62121851 Force two-norm initial, final = 6.93159 4.15459e-06 Force max component initial, final = 6.78362 3.23293e-06 Final line search alpha, max atom move = 1 3.23293e-06 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0032 | 2.0032 | 2.0032 | 0.0 | 65.54 Neigh | 0.70388 | 0.70388 | 0.70388 | 0.0 | 23.03 Comm | 0.090255 | 0.090255 | 0.090255 | 0.0 | 2.95 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.04 Other | | 0.2578 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 362 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217844 -2217.4081 -2217.4081 367.61377 -89.111103 34.710065 1157.2423 -2217.4081 0 1217900 -2217.4122 -2217.4122 -5.5587208 -149.39126 67.889562 64.825537 -2217.4122 0 1218000 -2217.4124 -2217.4124 -1.6113022 6.9031713 -8.5273267 -3.2097511 -2217.4124 0 1218100 -2217.4124 -2217.4124 -1.6138446 -1.2967724 -1.8767484 -1.6680131 -2217.4124 0 1218200 -2217.4124 -2217.4124 0.0099429357 0.29216782 -0.0033324959 -0.25900651 -2217.4124 0 1218300 -2217.4124 -2217.4124 0.15765936 -0.18458254 0.6232408 0.034319824 -2217.4124 0 1218400 -2217.4124 -2217.4124 -0.091517619 -0.13818531 -0.078995762 -0.057371787 -2217.4124 0 1218500 -2217.4124 -2217.4124 0.067976064 -0.32798864 0.10802049 0.42389635 -2217.4124 0 1218561 -2217.4124 -2217.4124 -0.099394101 -0.13043559 -0.12806275 -0.039683964 -2217.4124 0 Loop time of 2.2404 on 1 procs for 717 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 = -2217.4081329 -2217.41239917 -2217.41239917 Force two-norm initial, final = 3.90964 0.00095726 Force max component initial, final = 3.83231 0.000431993 Final line search alpha, max atom move = 1 0.000431993 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6541 | 1.6541 | 1.6541 | 0.0 | 73.83 Neigh | 0.27371 | 0.27371 | 0.27371 | 0.0 | 12.22 Comm | 0.1024 | 0.1024 | 0.1024 | 0.0 | 4.57 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.04 Other | | 0.2091 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 250 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218561 -2217.3602 -2217.3602 93.86367 -16.620084 4.2292332 293.98186 -2217.3602 0 1218600 -2217.3604 -2217.3604 42.800585 4.8989502 72.575699 50.927107 -2217.3604 0 1218700 -2217.3604 -2217.3604 -1.6595653 1.1592105 -3.1934416 -2.9444649 -2217.3604 0 1218800 -2217.3604 -2217.3604 0.76140762 1.4468004 0.61809758 0.21932491 -2217.3604 0 1218900 -2217.3604 -2217.3604 0.14574427 0.062720745 0.30070961 0.073802458 -2217.3604 0 1218913 -2217.3604 -2217.3604 -0.097722128 -0.12659592 -0.015899533 -0.15067093 -2217.3604 0 Loop time of 1.40954 on 1 procs for 352 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 = -2217.36017477 -2217.36044833 -2217.36044833 Force two-norm initial, final = 0.991051 0.00070306 Force max component initial, final = 0.973643 0.00049901 Final line search alpha, max atom move = 1 0.00049901 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88124 | 0.88124 | 0.88124 | 0.0 | 62.52 Neigh | 0.34879 | 0.34879 | 0.34879 | 0.0 | 24.75 Comm | 0.076448 | 0.076448 | 0.076448 | 0.0 | 5.42 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.03 Other | | 0.1025 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218913 -2217.4632 -2217.4632 -171.72944 43.831156 -3.918533 -555.10095 -2217.4632 0 1219000 -2217.4641 -2217.4641 -2.9318006 27.483318 -15.924962 -20.353758 -2217.4641 0 1219100 -2217.4642 -2217.4642 -0.99387586 -3.6705733 -0.57459828 1.263544 -2217.4642 0 1219196 -2217.4642 -2217.4642 0.0075857693 0.06437708 -0.024156551 -0.017463221 -2217.4642 0 Loop time of 0.779626 on 1 procs for 283 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 = -2217.46316942 -2217.46418295 -2217.46418295 Force two-norm initial, final = 1.87481 0.000747996 Force max component initial, final = 1.83849 0.000213206 Final line search alpha, max atom move = 1 0.000213206 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3919 | 0.3919 | 0.3919 | 0.0 | 50.27 Neigh | 0.29151 | 0.29151 | 0.29151 | 0.0 | 37.39 Comm | 0.038407 | 0.038407 | 0.038407 | 0.0 | 4.93 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.04 Other | | 0.05741 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 244 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219196 -2217.7173 -2217.7173 -425.6845 135.21984 -36.594773 -1375.6786 -2217.7173 0 1219200 -2217.7195 -2217.7195 256.99693 733.02548 1240.7821 -1202.8168 -2217.7195 0 1219300 -2217.7236 -2217.7236 -11.986841 -13.281589 19.30819 -41.987124 -2217.7236 0 1219400 -2217.7237 -2217.7237 -18.507603 -5.797971 -53.300501 3.5756621 -2217.7237 0 1219500 -2217.7237 -2217.7237 -0.39311554 -1.7465669 0.93107387 -0.36385357 -2217.7237 0 1219600 -2217.7237 -2217.7237 -0.60571915 -0.90285402 0.19367548 -1.1079789 -2217.7237 0 1219700 -2217.7237 -2217.7237 -0.11532705 -0.069225326 -0.2030115 -0.073744311 -2217.7237 0 1219800 -2217.7237 -2217.7237 -0.12551722 -0.23088142 -0.030050564 -0.11561967 -2217.7237 0 1219879 -2217.7237 -2217.7237 0.21435779 0.29395387 0.22789142 0.12122807 -2217.7237 0 Loop time of 2.06416 on 1 procs for 683 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 = -2217.71732217 -2217.72369448 -2217.72369448 Force two-norm initial, final = 4.65558 0.00145678 Force max component initial, final = 4.55603 0.000973405 Final line search alpha, max atom move = 1 0.000973405 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3334 | 1.3334 | 1.3334 | 0.0 | 64.60 Neigh | 0.46298 | 0.46298 | 0.46298 | 0.0 | 22.43 Comm | 0.092091 | 0.092091 | 0.092091 | 0.0 | 4.46 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.04 Other | | 0.1747 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 288 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219879 -2218.1267 -2218.1267 -671.34614 189.02076 -29.269432 -2173.7898 -2218.1267 0 1219900 -2218.1399 -2218.1399 -28.553636 58.017464 -157.1356 13.457224 -2218.1399 0 1220000 -2218.1428 -2218.1428 8.7651668 7.0197693 42.620918 -23.345187 -2218.1428 0 1220100 -2218.1429 -2218.1429 -0.39591018 -4.9253028 0.75163679 2.9859354 -2218.1429 0 1220200 -2218.1429 -2218.1429 -0.26869475 0.64842752 -0.19217643 -1.2623353 -2218.1429 0 1220300 -2218.1429 -2218.1429 -0.035985338 0.010538587 -0.10975789 -0.008736711 -2218.1429 0 1220400 -2218.1429 -2218.1429 -0.089415576 -0.29459758 0.038213242 -0.011862395 -2218.1429 0 1220500 -2218.1429 -2218.1429 -0.0024823062 -0.013883015 0.046744205 -0.040308109 -2218.1429 0 1220600 -2218.1429 -2218.1429 -0.10870582 -0.14173437 -0.070281317 -0.11410177 -2218.1429 0 1220646 -2218.1429 -2218.1429 -0.021497924 -0.012688459 0.00065839399 -0.052463707 -2218.1429 0 Loop time of 1.49359 on 1 procs for 767 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 = -2218.1266625 -2218.14291538 -2218.14291538 Force two-norm initial, final = 7.34785 0.000334287 Force max component initial, final = 7.19841 0.000173731 Final line search alpha, max atom move = 1 0.000173731 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0525 | 1.0525 | 1.0525 | 0.0 | 70.47 Neigh | 0.25841 | 0.25841 | 0.25841 | 0.0 | 17.30 Comm | 0.067487 | 0.067487 | 0.067487 | 0.0 | 4.52 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.06 Other | | 0.1141 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 266 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220646 -2218.6972 -2218.6972 -927.37451 241.24402 -52.040912 -2971.3266 -2218.6972 0 1220700 -2218.7262 -2218.7262 75.794742 122.90373 71.227059 33.253432 -2218.7262 0 1220800 -2218.728 -2218.728 22.549724 53.242156 50.429101 -36.022086 -2218.728 0 1220900 -2218.7281 -2218.7281 27.904462 -0.19754185 31.205759 52.705168 -2218.7281 0 1221000 -2218.7281 -2218.7281 2.6565754 3.3071469 13.501256 -8.8386768 -2218.7281 0 1221100 -2218.7281 -2218.7281 0.16010657 0.52830967 0.074435152 -0.1224251 -2218.7281 0 1221200 -2218.7281 -2218.7281 0.028737313 0.054974016 0.076730636 -0.045492713 -2218.7281 0 1221300 -2218.7281 -2218.7281 0.011403761 0.014031053 0.021376255 -0.0011960237 -2218.7281 0 1221400 -2218.7281 -2218.7281 -0.00022903794 -7.0787237e-05 0.00016906396 -0.00078539054 -2218.7281 0 1221500 -2218.7281 -2218.7281 -0.00067393689 -0.00081450798 -0.00067527643 -0.00053202625 -2218.7281 0 1221600 -2218.7281 -2218.7281 -3.8947335e-06 -1.8491782e-05 -1.1782102e-05 1.8589683e-05 -2218.7281 0 1221700 -2218.7281 -2218.7281 2.0448708e-08 -8.3376738e-08 -2.729168e-08 1.7201454e-07 -2218.7281 0 1221716 -2218.7281 -2218.7281 1.3029576e-08 6.7038433e-08 2.6902802e-08 -5.4852508e-08 -2218.7281 0 Loop time of 1.8118 on 1 procs for 1070 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 = -2218.69717183 -2218.72807548 -2218.72807548 Force two-norm initial, final = 10.0384 3.30221e-10 Force max component initial, final = 9.83758 2.21891e-10 Final line search alpha, max atom move = 1 2.21891e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2705 | 1.2705 | 1.2705 | 0.0 | 70.12 Neigh | 0.30776 | 0.30776 | 0.30776 | 0.0 | 16.99 Comm | 0.080986 | 0.080986 | 0.080986 | 0.0 | 4.47 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.06 Other | | 0.1512 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 316 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221716 -2219.4363 -2219.4363 -1166.7007 289.15463 -59.206716 -3730.05 -2219.4363 0 1221800 -2219.4856 -2219.4856 48.734253 41.6472 22.150207 82.405351 -2219.4856 0 1221900 -2219.4864 -2219.4864 6.6164501 12.790462 -2.8264447 9.8853334 -2219.4864 0 1222000 -2219.4865 -2219.4865 -10.374506 -19.227359 -8.4104485 -3.4857114 -2219.4865 0 1222100 -2219.4865 -2219.4865 0.3343224 0.55472033 -0.16308766 0.61133452 -2219.4865 0 1222200 -2219.4865 -2219.4865 0.060709299 -0.48732665 -0.10363562 0.77309016 -2219.4865 0 1222300 -2219.4865 -2219.4865 -0.38025086 -0.20789145 0.026923631 -0.95978476 -2219.4865 0 1222400 -2219.4865 -2219.4865 0.047071356 0.056551436 0.087662101 -0.002999467 -2219.4865 0 1222500 -2219.4865 -2219.4865 0.0032158837 -0.13488878 -0.0097083068 0.15424473 -2219.4865 0 1222600 -2219.4865 -2219.4865 0.0086008012 -0.052454967 0.028725942 0.049531428 -2219.4865 0 1222607 -2219.4865 -2219.4865 -0.0040263133 -0.010595424 0.024747463 -0.026230979 -2219.4865 0 Loop time of 2.35602 on 1 procs for 891 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 = -2219.43631569 -2219.48648977 -2219.48648977 Force two-norm initial, final = 12.599 0.000129573 Force max component initial, final = 12.3464 8.68238e-05 Final line search alpha, max atom move = 1 8.68238e-05 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5683 | 1.5683 | 1.5683 | 0.0 | 66.57 Neigh | 0.45301 | 0.45301 | 0.45301 | 0.0 | 19.23 Comm | 0.091472 | 0.091472 | 0.091472 | 0.0 | 3.88 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.04 Other | | 0.242 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 362 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222607 -2220.3525 -2220.3525 -1416.6541 305.31521 -72.992532 -4482.285 -2220.3525 0 1222700 -2220.4251 -2220.4251 -183.10367 -419.81665 467.53593 -597.03028 -2220.4251 0 1222800 -2220.4263 -2220.4263 -1.961719 13.816242 -3.66315 -16.038249 -2220.4263 0 1222900 -2220.4264 -2220.4264 9.6490086 17.688631 2.2686544 8.98974 -2220.4264 0 1223000 -2220.4264 -2220.4264 -5.354496 -8.8362813 2.0646379 -9.2918447 -2220.4264 0 1223100 -2220.4264 -2220.4264 0.30475155 0.7029057 0.23369733 -0.022348375 -2220.4264 0 1223200 -2220.4264 -2220.4264 -0.28707192 -0.15012689 0.91584342 -1.6269323 -2220.4264 0 1223263 -2220.4264 -2220.4264 -0.16412986 -0.49930758 -0.26119155 0.26810954 -2220.4264 0 Loop time of 1.67314 on 1 procs for 656 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 = -2220.35246274 -2220.42639676 -2220.42639676 Force two-norm initial, final = 15.1293 0.00217926 Force max component initial, final = 14.8314 0.00165144 Final line search alpha, max atom move = 1 0.00165144 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87791 | 0.87791 | 0.87791 | 0.0 | 52.47 Neigh | 0.60192 | 0.60192 | 0.60192 | 0.0 | 35.98 Comm | 0.073516 | 0.073516 | 0.073516 | 0.0 | 4.39 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.05 Other | | 0.1189 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 522 Dangerous builds = 361 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223263 -2221.4511 -2221.4511 -1672.857 281.70491 -73.915287 -5226.3606 -2221.4511 0 1223300 -2221.5463 -2221.5463 374.39167 456.31483 195.02536 471.83483 -2221.5463 0 1223400 -2221.5524 -2221.5524 -10.716692 18.032187 22.452802 -72.635064 -2221.5524 0 1223500 -2221.5532 -2221.5532 -16.09883 -13.384239 -37.971232 3.0589817 -2221.5532 0 1223600 -2221.5533 -2221.5533 -1.6025785 0.053731839 -3.3718307 -1.4896365 -2221.5533 0 1223700 -2221.5533 -2221.5533 0.99008273 1.6114758 0.044049548 1.3147228 -2221.5533 0 1223800 -2221.5533 -2221.5533 0.081385306 0.16337649 0.10721003 -0.026430607 -2221.5533 0 1223900 -2221.5533 -2221.5533 -0.17523989 -0.10099582 -0.18406656 -0.2406573 -2221.5533 0 1224000 -2221.5533 -2221.5533 0.0091294649 0.01179444 0.015219463 0.0003744913 -2221.5533 0 1224100 -2221.5533 -2221.5533 -0.0015816564 0.0028947976 -0.0035578136 -0.0040819533 -2221.5533 0 1224200 -2221.5533 -2221.5533 -0.0016890721 0.00033963425 -0.0027259631 -0.0026808876 -2221.5533 0 1224300 -2221.5533 -2221.5533 -1.4515107e-05 -1.3558939e-05 -1.5620945e-05 -1.4365437e-05 -2221.5533 0 1224357 -2221.5533 -2221.5533 4.8000208e-06 1.446023e-05 -7.2702346e-06 7.2100675e-06 -2221.5533 0 Loop time of 2.21168 on 1 procs for 1094 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 = -2221.45110949 -2221.55327962 -2221.55327962 Force two-norm initial, final = 17.6218 6.22698e-08 Force max component initial, final = 17.2867 4.7804e-08 Final line search alpha, max atom move = 1 4.7804e-08 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4197 | 1.4197 | 1.4197 | 0.0 | 64.19 Neigh | 0.52323 | 0.52323 | 0.52323 | 0.0 | 23.66 Comm | 0.10237 | 0.10237 | 0.10237 | 0.0 | 4.63 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.05 Other | | 0.1649 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 398 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224357 -2222.7347 -2222.7347 -1906.4011 218.74406 -50.641246 -5887.3061 -2222.7347 0 1224400 -2222.8565 -2222.8565 538.98687 -1.1126118 987.40276 630.67048 -2222.8565 0 1224500 -2222.8673 -2222.8673 -17.283826 -27.850027 -19.103412 -4.8980387 -2222.8673 0 1224600 -2222.8679 -2222.8679 -6.8298842 11.154405 -1.4248739 -30.219184 -2222.8679 0 1224700 -2222.8679 -2222.8679 -7.0324494 -14.080138 -1.6591711 -5.3580388 -2222.8679 0 1224800 -2222.8679 -2222.8679 1.0974905 2.1053947 2.1718787 -0.98480187 -2222.8679 0 1224900 -2222.8679 -2222.8679 0.30728531 1.4182066 -1.0599878 0.56363713 -2222.8679 0 1225000 -2222.8679 -2222.8679 0.94925112 1.5800831 1.6247519 -0.35708168 -2222.8679 0 1225100 -2222.8679 -2222.8679 0.22553989 0.037961666 0.3065159 0.33214212 -2222.8679 0 1225200 -2222.8679 -2222.8679 0.051469794 0.043974259 0.041889986 0.068545137 -2222.8679 0 1225300 -2222.8679 -2222.8679 0.034268266 0.023524266 0.022702982 0.05657755 -2222.8679 0 1225400 -2222.8679 -2222.8679 0.060081164 -0.013842438 0.055270053 0.13881588 -2222.8679 0 1225500 -2222.8679 -2222.8679 0.016730079 0.042146932 -0.0029398051 0.010983111 -2222.8679 0 1225600 -2222.8679 -2222.8679 8.7568138e-06 7.102798e-06 7.81979e-06 1.1347853e-05 -2222.8679 0 1225694 -2222.8679 -2222.8679 3.8382019e-06 4.016955e-06 6.0972403e-06 1.4004105e-06 -2222.8679 0 Loop time of 2.6599 on 1 procs for 1337 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 = -2222.73466101 -2222.86792185 -2222.86792185 Force two-norm initial, final = 19.8335 2.71054e-08 Force max component initial, final = 19.4639 2.01487e-08 Final line search alpha, max atom move = 1 2.01487e-08 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8806 | 1.8806 | 1.8806 | 0.0 | 70.70 Neigh | 0.44073 | 0.44073 | 0.44073 | 0.0 | 16.57 Comm | 0.11231 | 0.11231 | 0.11231 | 0.0 | 4.22 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.05 Other | | 0.2246 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 394 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225694 -2224.1961 -2224.1961 -2109.5926 153.67592 -29.575512 -6452.8782 -2224.1961 0 1225700 -2224.3037 -2224.3037 442.21477 728.69116 708.72341 -110.77027 -2224.3037 0 1225800 -2224.3576 -2224.3576 -19.593383 -40.57742 -15.724135 -2.4785953 -2224.3576 0 1225900 -2224.3589 -2224.3589 16.002644 4.0487011 60.205125 -16.245896 -2224.3589 0 1226000 -2224.3589 -2224.3589 -3.1948762 -10.384421 1.8509794 -1.0511872 -2224.3589 0 1226100 -2224.3589 -2224.3589 -4.0549488 -7.958779 -1.622618 -2.5834496 -2224.3589 0 1226200 -2224.3589 -2224.3589 -1.4246803 -1.946429 -1.8382828 -0.4893291 -2224.3589 0 1226300 -2224.3589 -2224.3589 0.032647427 0.18851321 0.052513564 -0.14308449 -2224.3589 0 1226400 -2224.3589 -2224.3589 -0.13848566 0.093585016 -0.43513249 -0.073909499 -2224.3589 0 1226500 -2224.3589 -2224.3589 0.0058987206 0.034119587 -0.060083092 0.043659667 -2224.3589 0 1226600 -2224.3589 -2224.3589 0.0033195422 -0.0049678887 0.0032360221 0.011690493 -2224.3589 0 1226700 -2224.3589 -2224.3589 0.025345053 0.025336556 0.019904619 0.030793984 -2224.3589 0 1226800 -2224.3589 -2224.3589 -4.7503391e-05 0.00012791407 0.00021390553 -0.00048432977 -2224.3589 0 1226825 -2224.3589 -2224.3589 -0.00023591161 -0.00061278527 -0.00033225946 0.00023730989 -2224.3589 0 Loop time of 2.29161 on 1 procs for 1131 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 = -2224.19605513 -2224.35894583 -2224.35894583 Force two-norm initial, final = 21.7275 7.99955e-06 Force max component initial, final = 21.3227 2.02353e-06 Final line search alpha, max atom move = 1 2.02353e-06 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.474 | 1.474 | 1.474 | 0.0 | 64.32 Neigh | 0.53176 | 0.53176 | 0.53176 | 0.0 | 23.20 Comm | 0.094079 | 0.094079 | 0.094079 | 0.0 | 4.11 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.05 Other | | 0.1902 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 408 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226825 -2225.803 -2225.803 -2241.4762 13.314983 53.766763 -6791.5103 -2225.803 0 1226900 -2225.9831 -2225.9831 77.749034 120.03272 88.811717 24.40266 -2225.9831 0 1227000 -2225.988 -2225.988 -144.64186 -133.53788 -87.74752 -212.64017 -2225.988 0 1227100 -2225.9881 -2225.9881 -2.9360073 9.4218448 -13.608237 -4.6216299 -2225.9881 0 1227200 -2225.9882 -2225.9882 4.3916044 6.6657947 0.4943183 6.0147003 -2225.9882 0 1227300 -2225.9882 -2225.9882 -1.236632 -5.0906332 1.977388 -0.59665072 -2225.9882 0 1227400 -2225.9882 -2225.9882 0.18351593 0.46687546 0.16711973 -0.083447409 -2225.9882 0 1227500 -2225.9882 -2225.9882 0.25516529 0.12243419 0.21741702 0.42564467 -2225.9882 0 1227600 -2225.9882 -2225.9882 -0.14501179 0.73816892 -0.50142724 -0.67177705 -2225.9882 0 1227700 -2225.9882 -2225.9882 -0.0049250387 -0.050865762 -0.0046131154 0.040703761 -2225.9882 0 1227800 -2225.9882 -2225.9882 0.00030810485 0.0019681671 -0.00080773502 -0.00023611752 -2225.9882 0 1227900 -2225.9882 -2225.9882 -2.7081609e-06 3.6841453e-07 4.1508564e-07 -8.9079828e-06 -2225.9882 0 1228000 -2225.9882 -2225.9882 -8.0106417e-08 1.2669216e-07 -2.7391045e-07 -9.3100958e-08 -2225.9882 0 1228083 -2225.9882 -2225.9882 -9.8767156e-09 1.6334445e-10 -2.2364557e-08 -7.4289344e-09 -2225.9882 0 Loop time of 2.64798 on 1 procs for 1258 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 = -2225.80300836 -2225.98815831 -2225.98815831 Force two-norm initial, final = 22.8642 8.1259e-11 Force max component initial, final = 22.429 7.38207e-11 Final line search alpha, max atom move = 1 7.38207e-11 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7871 | 1.7871 | 1.7871 | 0.0 | 67.49 Neigh | 0.49825 | 0.49825 | 0.49825 | 0.0 | 18.82 Comm | 0.11957 | 0.11957 | 0.11957 | 0.0 | 4.52 Output | 0.012523 | 0.012523 | 0.012523 | 0.0 | 0.47 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.05 Other | | 0.2291 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 398 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228083 -2227.4832 -2227.4832 -2319.4512 -224.74732 108.13154 -6841.7379 -2227.4832 0 1228100 -2227.6447 -2227.6447 -1106.069 -1014.0139 -1151.609 -1152.5842 -2227.6447 0 1228200 -2227.6732 -2227.6732 314.80045 237.20364 427.9437 279.25402 -2227.6732 0 1228300 -2227.6744 -2227.6744 24.138487 54.772361 22.162271 -4.5191706 -2227.6744 0 1228400 -2227.6744 -2227.6744 -11.593458 -20.41315 -12.144865 -2.2223584 -2227.6744 0 1228500 -2227.6745 -2227.6745 8.1355505 8.6401996 3.6224269 12.144025 -2227.6745 0 1228600 -2227.6745 -2227.6745 -0.28027217 -0.45312144 -0.061353077 -0.32634198 -2227.6745 0 1228700 -2227.6745 -2227.6745 -0.22123893 -0.22161788 0.10804618 -0.5501451 -2227.6745 0 1228800 -2227.6745 -2227.6745 0.021121212 -0.070217699 0.17519342 -0.041612088 -2227.6745 0 1228900 -2227.6745 -2227.6745 0.0029653333 0.0088361438 0.0065033852 -0.006443529 -2227.6745 0 1229000 -2227.6745 -2227.6745 5.9343665e-05 -2.3896211e-06 2.660677e-05 0.00015381385 -2227.6745 0 1229100 -2227.6745 -2227.6745 -1.4504322e-05 -1.4559038e-05 -1.8604641e-05 -1.0349288e-05 -2227.6745 0 1229123 -2227.6745 -2227.6745 6.8438828e-08 -9.8884239e-07 2.5474177e-07 9.394171e-07 -2227.6745 0 Loop time of 2.30594 on 1 procs for 1040 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 = -2227.48318251 -2227.67446387 -2227.67446387 Force two-norm initial, final = 23.0469 1.50787e-08 Force max component initial, final = 22.5819 3.26154e-09 Final line search alpha, max atom move = 1 3.26154e-09 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5016 | 1.5016 | 1.5016 | 0.0 | 65.12 Neigh | 0.50731 | 0.50731 | 0.50731 | 0.0 | 22.00 Comm | 0.079863 | 0.079863 | 0.079863 | 0.0 | 3.46 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.05 Other | | 0.2157 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 Neighbor list builds = 390 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229123 -2229.113 -2229.113 -2233.3519 -527.16112 243.62116 -6416.5158 -2229.113 0 1229200 -2229.2772 -2229.2772 8.5706316 -53.975937 -6.7353829 86.423215 -2229.2772 0 1229300 -2229.2823 -2229.2823 71.245038 71.251705 85.250293 57.233115 -2229.2823 0 1229400 -2229.2825 -2229.2825 -0.87286644 0.37975082 0.11134288 -3.109693 -2229.2825 0 1229500 -2229.2825 -2229.2825 1.5306146 9.5602366 -6.2338632 1.2654703 -2229.2825 0 1229600 -2229.2825 -2229.2825 -0.50144589 -0.033809604 -1.6840014 0.2134733 -2229.2825 0 1229700 -2229.2825 -2229.2825 -0.49886514 -0.39708472 -0.68667293 -0.41283778 -2229.2825 0 1229791 -2229.2825 -2229.2825 0.22708672 0.20393273 0.37262319 0.10470425 -2229.2825 0 Loop time of 1.57673 on 1 procs for 668 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 = -2229.11296374 -2229.28254974 -2229.28254974 Force two-norm initial, final = 21.6838 0.00148647 Force max component initial, final = 21.1664 0.00122855 Final line search alpha, max atom move = 1 0.00122855 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89899 | 0.89899 | 0.89899 | 0.0 | 57.02 Neigh | 0.49527 | 0.49527 | 0.49527 | 0.0 | 31.41 Comm | 0.068265 | 0.068265 | 0.068265 | 0.0 | 4.33 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.05 Other | | 0.1133 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 428 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229791 -2230.5046 -2230.5046 -1862.5146 -819.91522 500.99156 -5268.6202 -2230.5046 0 1229800 -2230.5808 -2230.5808 -271.00017 -95.714203 -95.325525 -621.96079 -2230.5808 0 1229900 -2230.6179 -2230.6179 -258.72755 -64.001158 -320.38514 -391.79635 -2230.6179 0 1230000 -2230.6192 -2230.6192 10.711209 4.7877464 -13.988723 41.334604 -2230.6192 0 1230100 -2230.6192 -2230.6192 -2.9682368 -4.637988 -1.5693539 -2.6973686 -2230.6192 0 1230200 -2230.6193 -2230.6193 -0.65032197 -0.44441641 -0.42901119 -1.0775383 -2230.6193 0 1230300 -2230.6193 -2230.6193 0.6919719 0.34302961 1.9546669 -0.2217808 -2230.6193 0 1230400 -2230.6193 -2230.6193 0.14528822 0.015883459 -1.0535907 1.4735719 -2230.6193 0 1230500 -2230.6193 -2230.6193 0.00083974612 0.001674513 0.00091177622 -6.7050896e-05 -2230.6193 0 1230600 -2230.6193 -2230.6193 0.00012011876 0.00024066925 -4.2025945e-05 0.00016171298 -2230.6193 0 1230700 -2230.6193 -2230.6193 3.4924265e-07 -7.2812072e-07 -8.06254e-07 2.5821027e-06 -2230.6193 0 1230765 -2230.6193 -2230.6193 -1.1272115e-07 -1.902768e-07 -5.6350696e-08 -9.1535956e-08 -2230.6193 0 Loop time of 2.04034 on 1 procs for 974 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.5046354 -2230.61926341 -2230.61926341 Force two-norm initial, final = 18.0205 7.70281e-10 Force max component initial, final = 17.3707 6.27064e-10 Final line search alpha, max atom move = 1 6.27064e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.293 | 1.293 | 1.293 | 0.0 | 63.37 Neigh | 0.50443 | 0.50443 | 0.50443 | 0.0 | 24.72 Comm | 0.081103 | 0.081103 | 0.081103 | 0.0 | 3.97 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.05 Other | | 0.1604 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 422 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230765 -2231.4324 -2231.4324 -1233.9651 -1099.6093 811.23426 -3413.5203 -2231.4324 0 1230800 -2231.4749 -2231.4749 10.340268 -394.78329 165.59712 260.20698 -2231.4749 0 1230900 -2231.4797 -2231.4797 104.13123 50.179559 154.93478 107.27936 -2231.4797 0 1231000 -2231.48 -2231.48 0.52536588 1.6321404 -0.24925035 0.19320759 -2231.48 0 1231100 -2231.48 -2231.48 -7.272742 -12.214481 -2.5617535 -7.0419915 -2231.48 0 1231200 -2231.48 -2231.48 -0.036192723 -0.073563099 0.10177981 -0.13679488 -2231.48 0 1231300 -2231.48 -2231.48 0.031310446 0.046898641 0.024710705 0.022321991 -2231.48 0 1231400 -2231.48 -2231.48 -0.00034073455 -0.00093830132 -0.0008639972 0.00078009486 -2231.48 0 1231500 -2231.48 -2231.48 -3.9053918e-05 -0.00012289255 0.00010685056 -0.00010111976 -2231.48 0 1231533 -2231.48 -2231.48 1.5208642e-06 3.2263811e-05 2.6835678e-05 -5.4536896e-05 -2231.48 0 Loop time of 1.7105 on 1 procs for 768 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 = -2231.43239759 -2231.48001482 -2231.48001482 Force two-norm initial, final = 12.346 2.27182e-07 Force max component initial, final = 11.2498 1.79747e-07 Final line search alpha, max atom move = 1 1.79747e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0846 | 1.0846 | 1.0846 | 0.0 | 63.41 Neigh | 0.37811 | 0.37811 | 0.37811 | 0.0 | 22.11 Comm | 0.082119 | 0.082119 | 0.082119 | 0.0 | 4.80 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.05 Other | | 0.1645 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 Neighbor list builds = 316 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231533 -2231.7441 -2231.7441 -412.05269 -1320.7777 1147.2332 -1062.6136 -2231.7441 0 1231600 -2231.749 -2231.749 -27.978166 78.238735 -53.289626 -108.88361 -2231.749 0 1231700 -2231.7492 -2231.7492 -1.3390512 -1.5234337 -1.0937134 -1.4000066 -2231.7492 0 1231800 -2231.7492 -2231.7492 -0.029225725 1.6362358 1.2163314 -2.9402444 -2231.7492 0 1231900 -2231.7492 -2231.7492 0.20485341 0.28171164 0.21005171 0.12279688 -2231.7492 0 1232000 -2231.7492 -2231.7492 -0.055084027 0.0063337779 -0.16112977 -0.010456083 -2231.7492 0 1232100 -2231.7492 -2231.7492 0.0034343765 0.0025138691 0.0012197814 0.0065694789 -2231.7492 0 1232200 -2231.7492 -2231.7492 -0.006695738 -0.012089031 0.0056656172 -0.013663801 -2231.7492 0 1232300 -2231.7492 -2231.7492 -7.0120571e-05 -9.1367309e-05 0.00017208454 -0.00029107894 -2231.7492 0 1232400 -2231.7492 -2231.7492 1.4434161e-06 1.1380262e-06 1.4306355e-06 1.7615865e-06 -2231.7492 0 1232441 -2231.7492 -2231.7492 8.7024757e-09 -8.5139325e-08 5.4939254e-07 -4.3814579e-07 -2231.7492 0 Loop time of 1.99952 on 1 procs for 908 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 = -2231.74412766 -2231.74922592 -2231.74922592 Force two-norm initial, final = 6.78491 2.33515e-09 Force max component initial, final = 4.35172 1.80968e-09 Final line search alpha, max atom move = 1 1.80968e-09 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3406 | 1.3406 | 1.3406 | 0.0 | 67.05 Neigh | 0.3794 | 0.3794 | 0.3794 | 0.0 | 18.97 Comm | 0.068571 | 0.068571 | 0.068571 | 0.0 | 3.43 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.05 Other | | 0.2096 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 Neighbor list builds = 248 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232441 -2231.4597 -2231.4597 398.22196 -1399.9719 1382.4341 1212.2037 -2231.4597 0 1232500 -2231.4662 -2231.4662 6.713001 7.1974535 13.204851 -0.26330131 -2231.4662 0 1232600 -2231.4663 -2231.4663 -1.4531026 0.57046313 -7.5209833 2.5912124 -2231.4663 0 1232700 -2231.4663 -2231.4663 1.1259449 1.5619398 0.62342718 1.1924677 -2231.4663 0 1232800 -2231.4663 -2231.4663 0.18600343 -2.0125155 2.3209683 0.2495575 -2231.4663 0 1232900 -2231.4663 -2231.4663 -0.71696465 -1.7412036 -0.066657359 -0.34303301 -2231.4663 0 1233000 -2231.4663 -2231.4663 0.00021132623 -0.0019281079 0.0027654003 -0.00020331372 -2231.4663 0 1233100 -2231.4663 -2231.4663 -0.0049235741 -0.0040583989 -0.009641279 -0.0010710444 -2231.4663 0 1233200 -2231.4663 -2231.4663 4.0102699e-06 0.00041706981 -0.00053821265 0.00013317365 -2231.4663 0 1233300 -2231.4663 -2231.4663 -6.1432768e-09 -5.3734162e-09 -2.0923503e-09 -1.0964064e-08 -2231.4663 0 1233361 -2231.4663 -2231.4663 -1.7327324e-07 -2.5906618e-07 -1.1132071e-07 -1.4943284e-07 -2231.4663 0 Loop time of 2.18816 on 1 procs for 920 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.45968066 -2231.46634792 -2231.46634792 Force two-norm initial, final = 7.66314 1.05204e-09 Force max component initial, final = 4.61226 8.53754e-10 Final line search alpha, max atom move = 1 8.53754e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4706 | 1.4706 | 1.4706 | 0.0 | 67.21 Neigh | 0.44813 | 0.44813 | 0.44813 | 0.0 | 20.48 Comm | 0.090351 | 0.090351 | 0.090351 | 0.0 | 4.13 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.05 Other | | 0.1778 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 308 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233361 -2230.759 -2230.759 1042.8833 -1327.1493 1470.1951 2985.6042 -2230.759 0 1233400 -2230.7894 -2230.7894 -47.365203 -90.449347 -40.587029 -11.059234 -2230.7894 0 1233500 -2230.7914 -2230.7914 -1.5381667 -13.144845 -5.4890706 14.019415 -2230.7914 0 1233600 -2230.7917 -2230.7917 -1.6936533 -0.86537951 -2.0832222 -2.1323581 -2230.7917 0 1233700 -2230.7917 -2230.7917 -6.897491 -5.81961 -7.0583262 -7.8145366 -2230.7917 0 1233800 -2230.7917 -2230.7917 0.69092038 -0.099140427 0.97018122 1.2017203 -2230.7917 0 1233900 -2230.7917 -2230.7917 -0.53301724 -0.90868936 -0.62806317 -0.062299187 -2230.7917 0 1234000 -2230.7917 -2230.7917 0.042205581 0.11834732 -0.10532895 0.11359837 -2230.7917 0 1234100 -2230.7917 -2230.7917 -0.00081315884 0.017555462 -0.0094845144 -0.010510424 -2230.7917 0 1234200 -2230.7917 -2230.7917 3.9513125e-05 -0.00015551932 0.00015297301 0.00012108568 -2230.7917 0 1234222 -2230.7917 -2230.7917 3.8536547e-08 1.9223864e-05 -2.2534287e-05 3.4260328e-06 -2230.7917 0 Loop time of 1.80502 on 1 procs for 861 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 = -2230.75896982 -2230.79168633 -2230.79168633 Force two-norm initial, final = 11.9865 1.11716e-07 Force max component initial, final = 9.83693 7.42486e-08 Final line search alpha, max atom move = 1 7.42486e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.234 | 1.234 | 1.234 | 0.0 | 68.36 Neigh | 0.33452 | 0.33452 | 0.33452 | 0.0 | 18.53 Comm | 0.067559 | 0.067559 | 0.067559 | 0.0 | 3.74 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.05 Other | | 0.1678 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48362 ave 48362 max 48362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48362 Ave neighs/atom = 416.914 Neighbor list builds = 333 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234222 -2229.8683 -2229.8683 1401.4197 -1174.3497 1412.0936 3966.515 -2229.8683 0 1234300 -2229.9214 -2229.9214 45.151445 10.298336 29.58682 95.569181 -2229.9214 0 1234400 -2229.9224 -2229.9224 0.92864395 1.375816 0.44522141 0.9648945 -2229.9224 0 1234500 -2229.9224 -2229.9224 -1.197796 -0.44571564 0.10464677 -3.2523192 -2229.9224 0 1234600 -2229.9224 -2229.9224 -1.5817364 -1.9687641 -0.26223322 -2.5142119 -2229.9224 0 1234700 -2229.9224 -2229.9224 0.0015450757 -0.020471202 0.25717046 -0.23206403 -2229.9224 0 1234800 -2229.9224 -2229.9224 0.34530633 0.18870085 0.39629792 0.45092023 -2229.9224 0 1234900 -2229.9224 -2229.9224 0.043962919 0.20430299 -0.1101369 0.037722671 -2229.9224 0 1235000 -2229.9224 -2229.9224 0.13479639 0.34083536 -0.18047221 0.24402601 -2229.9224 0 1235036 -2229.9224 -2229.9224 0.010749197 0.0032713692 0.036948766 -0.007972544 -2229.9224 0 Loop time of 1.64765 on 1 procs for 814 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 = -2229.8683282 -2229.92241706 -2229.92241706 Force two-norm initial, final = 14.6578 0.000140726 Force max component initial, final = 13.0714 0.00012178 Final line search alpha, max atom move = 1 0.00012178 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1259 | 1.1259 | 1.1259 | 0.0 | 68.33 Neigh | 0.30373 | 0.30373 | 0.30373 | 0.0 | 18.43 Comm | 0.060075 | 0.060075 | 0.060075 | 0.0 | 3.65 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.06 Other | | 0.1569 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 259 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235036 -2228.9599 -2228.9599 1471.5625 -1004.2133 1274.936 4143.9647 -2228.9599 0 1235100 -2229.016 -2229.016 117.4775 -236.90467 105.98654 483.35063 -2229.016 0 1235200 -2229.0186 -2229.0186 14.162307 5.4442002 22.936893 14.105829 -2229.0186 0 1235300 -2229.0186 -2229.0186 -3.4306591 -5.6208879 -0.49385771 -4.1772317 -2229.0186 0 1235400 -2229.0186 -2229.0186 -0.20138636 -0.084237938 -1.2860973 0.76617616 -2229.0186 0 1235500 -2229.0186 -2229.0186 0.49758696 1.5434853 2.2976876 -2.348412 -2229.0186 0 1235600 -2229.0186 -2229.0186 0.10398209 -0.22402195 0.49709996 0.038868264 -2229.0186 0 1235700 -2229.0186 -2229.0186 0.041308687 -0.022219415 0.0049059314 0.14123954 -2229.0186 0 1235800 -2229.0186 -2229.0186 -0.0011626888 0.0025752736 -0.0083520613 0.0022887212 -2229.0186 0 1235851 -2229.0186 -2229.0186 0.00052930422 0.0010566109 -0.00065136204 0.0011826638 -2229.0186 0 Loop time of 1.64829 on 1 procs for 815 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 = -2228.95989486 -2229.01858276 -2229.01858276 Force two-norm initial, final = 14.9413 8.48937e-06 Force max component initial, final = 13.6598 3.89821e-06 Final line search alpha, max atom move = 1 3.89821e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0623 | 1.0623 | 1.0623 | 0.0 | 64.45 Neigh | 0.37659 | 0.37659 | 0.37659 | 0.0 | 22.85 Comm | 0.069039 | 0.069039 | 0.069039 | 0.0 | 4.19 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.06 Other | | 0.1391 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48362 ave 48362 max 48362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48362 Ave neighs/atom = 416.914 Neighbor list builds = 364 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235851 -2228.1365 -2228.1365 1354.0551 -832.41786 1070.4589 3824.1241 -2228.1365 0 1235900 -2228.1844 -2228.1844 -327.89423 -387.2396 -433.45339 -162.98969 -2228.1844 0 1236000 -2228.1861 -2228.1861 -0.49539481 10.374597 -1.5689652 -10.291816 -2228.1861 0 1236100 -2228.1861 -2228.1861 22.901495 62.918139 -6.9141507 12.700498 -2228.1861 0 1236200 -2228.1861 -2228.1861 5.3012808 5.0034434 5.191032 5.7093671 -2228.1861 0 1236300 -2228.1861 -2228.1861 2.4588831 1.4902971 2.828666 3.0576863 -2228.1861 0 1236400 -2228.1861 -2228.1861 0.21984378 -0.55173586 0.79602203 0.41524518 -2228.1861 0 1236500 -2228.1861 -2228.1861 0.033692952 1.0354387 0.13490453 -1.0692644 -2228.1861 0 1236600 -2228.1861 -2228.1861 0.033395642 -0.37098573 -0.14680579 0.61797844 -2228.1861 0 1236700 -2228.1861 -2228.1861 0.010565325 0.10536182 -0.020108548 -0.053557297 -2228.1861 0 1236800 -2228.1861 -2228.1861 0.0073262923 -0.0026179129 0.016574659 0.0080221307 -2228.1861 0 1236900 -2228.1861 -2228.1861 0.0045762293 0.00065560847 0.011286348 0.0017867316 -2228.1861 0 1237000 -2228.1861 -2228.1861 0.0044760044 0.0040540716 0.0046932224 0.0046807192 -2228.1861 0 1237100 -2228.1861 -2228.1861 -0.00012778956 0.00040246395 -0.00046711244 -0.00031872018 -2228.1861 0 1237200 -2228.1861 -2228.1861 -0.00013335972 -0.00027494316 -9.7561836e-05 -2.7574163e-05 -2228.1861 0 1237292 -2228.1861 -2228.1861 1.6266124e-06 -1.4963578e-05 -3.198249e-06 2.3041664e-05 -2228.1861 0 Loop time of 3.37007 on 1 procs for 1441 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 = -2228.13645392 -2228.18614043 -2228.18614043 Force two-norm initial, final = 13.6301 9.13462e-08 Force max component initial, final = 12.6091 7.59712e-08 Final line search alpha, max atom move = 1 7.59712e-08 Iterations, force evaluations = 1441 2882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5077 | 2.5077 | 2.5077 | 0.0 | 74.41 Neigh | 0.40811 | 0.40811 | 0.40811 | 0.0 | 12.11 Comm | 0.12037 | 0.12037 | 0.12037 | 0.0 | 3.57 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 0.05 Other | | 0.3318 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 Neighbor list builds = 350 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237292 -2227.4509 -2227.4509 1134.6588 -659.54692 841.62555 3221.8978 -2227.4509 0 1237300 -2227.4749 -2227.4749 -139.49013 -101.66084 -93.362731 -223.44683 -2227.4749 0 1237400 -2227.486 -2227.486 1.9093993 -2.0507402 14.461241 -6.6823031 -2227.486 0 1237500 -2227.4862 -2227.4862 2.2380151 0.44274602 5.9813126 0.2899867 -2227.4862 0 1237600 -2227.4862 -2227.4862 2.3737206 1.6519363 2.1171459 3.3520796 -2227.4862 0 1237700 -2227.4862 -2227.4862 0.34679747 2.4357695 -1.8240862 0.42870912 -2227.4862 0 1237800 -2227.4862 -2227.4862 -0.050450232 -0.058438635 -0.038407375 -0.054504686 -2227.4862 0 1237900 -2227.4862 -2227.4862 0.053392412 0.13403152 0.028278699 -0.0021329782 -2227.4862 0 1238000 -2227.4862 -2227.4862 -0.21592017 -0.24845805 -0.17492184 -0.22438063 -2227.4862 0 1238100 -2227.4862 -2227.4862 0.0086284953 0.027620688 0.011840038 -0.01357524 -2227.4862 0 1238200 -2227.4862 -2227.4862 0.00085392086 -0.0035864006 0.0026105376 0.0035376257 -2227.4862 0 1238300 -2227.4862 -2227.4862 0.00016533523 -0.0009975952 0.0010468564 0.00044674449 -2227.4862 0 1238400 -2227.4862 -2227.4862 -1.0740644e-05 -1.1296483e-05 -1.2325055e-05 -8.6003956e-06 -2227.4862 0 Loop time of 2.55057 on 1 procs for 1108 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 = -2227.45085897 -2227.48616141 -2227.48616141 Force two-norm initial, final = 11.4065 6.84228e-08 Force max component initial, final = 10.6263 4.06578e-08 Final line search alpha, max atom move = 1 4.06578e-08 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7291 | 1.7291 | 1.7291 | 0.0 | 67.79 Neigh | 0.49314 | 0.49314 | 0.49314 | 0.0 | 19.33 Comm | 0.090467 | 0.090467 | 0.090467 | 0.0 | 3.55 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.01 Modify | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 0.06 Other | | 0.2361 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 314 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238400 -2226.9333 -2226.9333 883.37797 -443.42159 628.63332 2464.9222 -2226.9333 0 1238500 -2226.9537 -2226.9537 0.49413892 7.1951538 3.886479 -9.5992161 -2226.9537 0 1238600 -2226.9539 -2226.9539 10.486175 41.40753 -1.9545709 -7.9944353 -2226.9539 0 1238700 -2226.9539 -2226.9539 -1.8266494 -1.0247542 -2.1917067 -2.2634873 -2226.9539 0 1238800 -2226.9539 -2226.9539 -4.7634399 -2.0520906 -3.9450372 -8.2931918 -2226.9539 0 1238900 -2226.9539 -2226.9539 0.22122509 0.18764198 0.34282512 0.13320817 -2226.9539 0 1238966 -2226.9539 -2226.9539 -0.0007761927 0.00080675848 -0.024461106 0.021325769 -2226.9539 0 Loop time of 1.39558 on 1 procs for 566 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 = -2226.93330622 -2226.95394661 -2226.95394661 Force two-norm initial, final = 8.67698 0.000112795 Force max component initial, final = 8.13158 8.07081e-05 Final line search alpha, max atom move = 1 8.07081e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91297 | 0.91297 | 0.91297 | 0.0 | 65.42 Neigh | 0.3147 | 0.3147 | 0.3147 | 0.0 | 22.55 Comm | 0.066042 | 0.066042 | 0.066042 | 0.0 | 4.73 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.05 Other | | 0.1011 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48339 ave 48339 max 48339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48339 Ave neighs/atom = 416.716 Neighbor list builds = 310 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238966 -2226.596 -2226.596 545.84626 -339.7374 383.29697 1593.9792 -2226.596 0 1239000 -2226.6042 -2226.6042 141.94473 110.17593 114.45978 201.19848 -2226.6042 0 1239100 -2226.6048 -2226.6048 4.6060433 13.83977 0.78602293 -0.80766295 -2226.6048 0 1239200 -2226.6048 -2226.6048 -4.2297221 -0.71623031 -8.3184634 -3.6544726 -2226.6048 0 1239300 -2226.6048 -2226.6048 -0.071192139 -0.31090729 -0.36058515 0.45791603 -2226.6048 0 1239400 -2226.6048 -2226.6048 0.067223304 -0.25575318 0.40090598 0.056517113 -2226.6048 0 1239500 -2226.6048 -2226.6048 -0.035869999 -0.13300918 0.13711554 -0.11171636 -2226.6048 0 1239600 -2226.6048 -2226.6048 -0.070418192 -0.10028808 0.19809646 -0.30906296 -2226.6048 0 1239700 -2226.6048 -2226.6048 -0.15455659 -0.32980195 -0.022818875 -0.11104895 -2226.6048 0 1239800 -2226.6048 -2226.6048 0.009828234 0.031829468 -0.014999169 0.012654403 -2226.6048 0 1239826 -2226.6048 -2226.6048 0.0012147518 0.0041451287 -0.0031568354 0.002655962 -2226.6048 0 Loop time of 2.49827 on 1 procs for 860 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 = -2226.59598255 -2226.60479571 -2226.60479571 Force two-norm initial, final = 5.62715 3.9483e-05 Force max component initial, final = 5.25937 1.36789e-05 Final line search alpha, max atom move = 1 1.36789e-05 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6291 | 1.6291 | 1.6291 | 0.0 | 65.21 Neigh | 0.59271 | 0.59271 | 0.59271 | 0.0 | 23.72 Comm | 0.085137 | 0.085137 | 0.085137 | 0.0 | 3.41 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.04 Other | | 0.1902 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 280 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239826 -2226.4452 -2226.4452 259.43415 -127.36795 174.69867 730.97174 -2226.4452 0 1239900 -2226.4471 -2226.4471 12.052052 17.471176 -39.105462 57.790443 -2226.4471 0 1240000 -2226.4471 -2226.4471 -1.0251969 -0.47421767 0.17259377 -2.7739669 -2226.4471 0 1240100 -2226.4471 -2226.4471 -0.43825953 -0.75869419 -0.35124007 -0.20484432 -2226.4471 0 1240200 -2226.4471 -2226.4471 -0.35377598 1.1734629 -0.39285997 -1.8419308 -2226.4471 0 1240219 -2226.4471 -2226.4471 -0.1488698 -0.15910397 -0.22775216 -0.059753287 -2226.4471 0 Loop time of 0.741233 on 1 procs for 393 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 = -2226.44524938 -2226.4471086 -2226.4471086 Force two-norm initial, final = 2.56198 0.000978208 Force max component initial, final = 2.41214 0.0007516 Final line search alpha, max atom move = 1 0.0007516 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47491 | 0.47491 | 0.47491 | 0.0 | 64.07 Neigh | 0.17854 | 0.17854 | 0.17854 | 0.0 | 24.09 Comm | 0.0305 | 0.0305 | 0.0305 | 0.0 | 4.11 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.05 Other | | 0.05683 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 168 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240219 -2226.4814 -2226.4814 -51.734157 27.286943 -34.191945 -148.29747 -2226.4814 0 1240300 -2226.4815 -2226.4815 0.049496948 -0.38620665 -0.172444 0.70714149 -2226.4815 0 1240400 -2226.4815 -2226.4815 0.080255983 0.18318426 0.087624465 -0.030040776 -2226.4815 0 1240500 -2226.4815 -2226.4815 -0.037529621 -0.0066067335 -0.037123711 -0.068858419 -2226.4815 0 1240600 -2226.4815 -2226.4815 0.027583909 0.024476463 0.022007942 0.036267322 -2226.4815 0 1240700 -2226.4815 -2226.4815 0.0004530768 4.8260535e-05 0.00043238043 0.00087858944 -2226.4815 0 1240751 -2226.4815 -2226.4815 -1.4864516e-05 1.2650704e-05 -0.00022192515 0.0001646809 -2226.4815 0 Loop time of 0.840951 on 1 procs for 532 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 = -2226.48137665 -2226.48145216 -2226.48145216 Force two-norm initial, final = 0.519266 9.13708e-07 Force max component initial, final = 0.489396 7.32367e-07 Final line search alpha, max atom move = 1 7.32367e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62715 | 0.62715 | 0.62715 | 0.0 | 74.58 Neigh | 0.099166 | 0.099166 | 0.099166 | 0.0 | 11.79 Comm | 0.034423 | 0.034423 | 0.034423 | 0.0 | 4.09 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.07 Other | | 0.07954 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240751 -2226.7054 -2226.7054 -349.5141 191.71724 -226.94544 -1013.3141 -2226.7054 0 1240800 -2226.7088 -2226.7088 -48.291007 -83.193636 -95.887705 34.208319 -2226.7088 0 1240900 -2226.709 -2226.709 1.3757281 5.6856287 -3.3589974 1.8005529 -2226.709 0 1241000 -2226.709 -2226.709 0.046276323 6.1244347 -4.8514905 -1.1341152 -2226.709 0 1241100 -2226.709 -2226.709 0.53830933 -0.13391501 1.1051859 0.64365707 -2226.709 0 1241200 -2226.709 -2226.709 0.12956474 0.73573928 -0.46801618 0.12097111 -2226.709 0 1241300 -2226.709 -2226.709 0.1237725 -0.43382546 0.13981407 0.66532889 -2226.709 0 1241400 -2226.709 -2226.709 0.021486977 0.06557968 0.1165555 -0.11767425 -2226.709 0 1241500 -2226.709 -2226.709 0.0088093312 0.021692444 -0.025610252 0.030345802 -2226.709 0 1241600 -2226.709 -2226.709 -0.0014554188 -0.0018665083 0.00029245721 -0.0027922052 -2226.709 0 1241700 -2226.709 -2226.709 9.8921955e-05 0.00014201732 7.8936043e-05 7.5812497e-05 -2226.709 0 1241800 -2226.709 -2226.709 -1.6953963e-06 -2.3098462e-06 -3.3609046e-06 5.8456183e-07 -2226.709 0 1241867 -2226.709 -2226.709 5.3344728e-07 5.9746283e-07 3.7373131e-07 6.2914768e-07 -2226.709 0 Loop time of 1.9538 on 1 procs for 1116 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 = -2226.70543385 -2226.7090312 -2226.7090312 Force two-norm initial, final = 3.54695 3.37323e-09 Force max component initial, final = 3.344 2.07624e-09 Final line search alpha, max atom move = 1 2.07624e-09 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4769 | 1.4769 | 1.4769 | 0.0 | 75.59 Neigh | 0.2321 | 0.2321 | 0.2321 | 0.0 | 11.88 Comm | 0.083142 | 0.083142 | 0.083142 | 0.0 | 4.26 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.06 Other | | 0.1603 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 241 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241867 -2227.1149 -2227.1149 -627.17714 361.92188 -441.96654 -1801.4868 -2227.1149 0 1241900 -2227.1256 -2227.1256 -15.109547 -6.1780138 -37.256823 -1.8938048 -2227.1256 0 1242000 -2227.1267 -2227.1267 49.475838 37.789029 94.903487 15.734998 -2227.1267 0 1242100 -2227.1268 -2227.1268 -0.36790415 8.6550594 -3.9048374 -5.8539345 -2227.1268 0 1242200 -2227.1268 -2227.1268 0.30212651 0.31956062 0.30709818 0.27972072 -2227.1268 0 1242300 -2227.1268 -2227.1268 -0.012872622 -0.0027031519 -0.015959542 -0.019955173 -2227.1268 0 1242400 -2227.1268 -2227.1268 0.017818012 0.04078068 0.02583754 -0.013164184 -2227.1268 0 1242500 -2227.1268 -2227.1268 9.381931e-05 -0.0021806594 -0.00055930265 0.00302142 -2227.1268 0 1242600 -2227.1268 -2227.1268 9.5794561e-05 0.00029585994 0.00047200726 -0.00048048352 -2227.1268 0 1242700 -2227.1268 -2227.1268 1.608255e-07 1.4555603e-07 1.122756e-07 2.2464487e-07 -2227.1268 0 1242800 -2227.1268 -2227.1268 -4.7715257e-08 -1.0129663e-07 1.9927086e-07 -2.4112e-07 -2227.1268 0 1242802 -2227.1268 -2227.1268 -2.603021e-08 -2.2528058e-08 -4.7867545e-08 -7.6950277e-09 -2227.1268 0 Loop time of 1.70311 on 1 procs for 935 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 = -2227.11487344 -2227.12675926 -2227.12675926 Force two-norm initial, final = 6.35033 3.39609e-10 Force max component initial, final = 5.94455 1.57934e-10 Final line search alpha, max atom move = 1 1.57934e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1653 | 1.1653 | 1.1653 | 0.0 | 68.42 Neigh | 0.31281 | 0.31281 | 0.31281 | 0.0 | 18.37 Comm | 0.06529 | 0.06529 | 0.06529 | 0.0 | 3.83 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.06 Other | | 0.1585 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 300 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242802 -2227.6993 -2227.6993 -889.9552 493.79647 -631.47274 -2532.1893 -2227.6993 0 1242900 -2227.7231 -2227.7231 4.7292479 5.5848082 -1.0274681 9.6304036 -2227.7231 0 1243000 -2227.7232 -2227.7232 -1.4105618 -2.3528302 0.15892878 -2.0377841 -2227.7232 0 1243100 -2227.7232 -2227.7232 0.4610019 0.60531041 0.4288722 0.34882309 -2227.7232 0 1243200 -2227.7232 -2227.7232 0.86503285 -2.9688805 6.0961074 -0.53212841 -2227.7232 0 1243204 -2227.7232 -2227.7232 -0.086307306 -0.13503168 -0.10737423 -0.016516004 -2227.7232 0 Loop time of 0.881437 on 1 procs for 402 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 = -2227.6992516 -2227.72324422 -2227.72324422 Force two-norm initial, final = 8.92511 0.000884635 Force max component initial, final = 8.35455 0.000445404 Final line search alpha, max atom move = 1 0.000445404 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47816 | 0.47816 | 0.47816 | 0.0 | 54.25 Neigh | 0.29957 | 0.29957 | 0.29957 | 0.0 | 33.99 Comm | 0.040635 | 0.040635 | 0.040635 | 0.0 | 4.61 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.06 Other | | 0.06244 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 308 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243204 -2228.4389 -2228.4389 -1106.4814 648.48504 -823.87865 -3144.0506 -2228.4389 0 1243300 -2228.4763 -2228.4763 22.190859 37.922755 -15.752521 44.402343 -2228.4763 0 1243400 -2228.4768 -2228.4768 -27.836917 -21.712613 -42.258721 -19.539417 -2228.4768 0 1243500 -2228.4768 -2228.4768 1.9942097 2.0006107 -0.41106478 4.3930832 -2228.4768 0 1243600 -2228.4768 -2228.4768 -4.12833 -2.8774113 -5.9588167 -3.5487619 -2228.4768 0 1243661 -2228.4768 -2228.4768 -0.17498933 -0.54003277 0.054834915 -0.039770125 -2228.4768 0 Loop time of 0.938601 on 1 procs for 457 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.43887532 -2228.4767828 -2228.4767828 Force two-norm initial, final = 11.1352 0.00194873 Force max component initial, final = 10.3712 0.00178082 Final line search alpha, max atom move = 1 0.00178082 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52417 | 0.52417 | 0.52417 | 0.0 | 55.85 Neigh | 0.30413 | 0.30413 | 0.30413 | 0.0 | 32.40 Comm | 0.042644 | 0.042644 | 0.042644 | 0.0 | 4.54 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.05 Other | | 0.06713 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 318 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243661 -2229.2973 -2229.2973 -1262.8493 791.11258 -1011.0887 -3568.5718 -2229.2973 0 1243700 -2229.3436 -2229.3436 -193.41607 -191.74807 -194.34226 -194.15787 -2229.3436 0 1243800 -2229.3471 -2229.3471 10.516057 7.9218232 -0.99178685 24.618135 -2229.3471 0 1243900 -2229.3472 -2229.3472 1.1475557 2.6149663 1.8135753 -0.98587441 -2229.3472 0 1244000 -2229.3472 -2229.3472 0.21788219 0.1033297 0.30127663 0.24904025 -2229.3472 0 1244100 -2229.3472 -2229.3472 0.073503317 0.37571492 -0.36315063 0.20794566 -2229.3472 0 1244200 -2229.3472 -2229.3472 -0.099367662 -0.13931941 -0.084435562 -0.074348012 -2229.3472 0 1244300 -2229.3472 -2229.3472 -0.059719836 -0.057258098 -0.093203999 -0.02869741 -2229.3472 0 1244400 -2229.3472 -2229.3472 0.10414679 0.21129617 0.10910646 -0.0079622728 -2229.3472 0 1244500 -2229.3472 -2229.3472 -0.05638057 0.038995403 -0.070162606 -0.13797451 -2229.3472 0 1244600 -2229.3472 -2229.3472 -0.062534944 -0.10230872 0.031664796 -0.11696091 -2229.3472 0 1244700 -2229.3472 -2229.3472 0.030140746 0.0054780703 0.056539179 0.02840499 -2229.3472 0 1244734 -2229.3472 -2229.3472 0.064082466 -0.074717142 0.062329637 0.2046349 -2229.3472 0 Loop time of 2.24918 on 1 procs for 1073 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 = -2229.29731166 -2229.34722599 -2229.34722599 Force two-norm initial, final = 12.7384 0.000748971 Force max component initial, final = 11.7687 0.000674889 Final line search alpha, max atom move = 1 0.000674889 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4379 | 1.4379 | 1.4379 | 0.0 | 63.93 Neigh | 0.51153 | 0.51153 | 0.51153 | 0.0 | 22.74 Comm | 0.10453 | 0.10453 | 0.10453 | 0.0 | 4.65 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.05 Other | | 0.1938 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 328 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244734 -2230.2047 -2230.2047 -1299.48 963.3934 -1174.1238 -3687.7095 -2230.2047 0 1244800 -2230.2562 -2230.2562 -97.046733 -164.03394 -20.661257 -106.445 -2230.2562 0 1244900 -2230.2587 -2230.2587 -13.640382 -3.9398265 -51.587689 14.60637 -2230.2587 0 1245000 -2230.2588 -2230.2588 -2.177136 -0.79417103 -4.286259 -1.450978 -2230.2588 0 1245100 -2230.2588 -2230.2588 -0.63698554 -0.11084579 -1.0813303 -0.71878048 -2230.2588 0 1245200 -2230.2588 -2230.2588 6.9021268 0.92444743 6.8842209 12.897712 -2230.2588 0 1245259 -2230.2588 -2230.2588 0.19634433 0.049011523 0.244273 0.29574848 -2230.2588 0 Loop time of 1.24913 on 1 procs for 525 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 = -2230.20466468 -2230.25878225 -2230.25878225 Force two-norm initial, final = 13.3877 0.00143447 Force max component initial, final = 12.1581 0.000975122 Final line search alpha, max atom move = 1 0.000975122 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68906 | 0.68906 | 0.68906 | 0.0 | 55.16 Neigh | 0.4053 | 0.4053 | 0.4053 | 0.0 | 32.45 Comm | 0.057106 | 0.057106 | 0.057106 | 0.0 | 4.57 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.05 Other | | 0.09686 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 418.414 Neighbor list builds = 383 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245259 -2231.0413 -2231.0413 -1193.1451 1108.8085 -1299.4489 -3388.7949 -2231.0413 0 1245300 -2231.084 -2231.084 105.16391 -125.30136 294.74974 146.04335 -2231.084 0 1245400 -2231.0865 -2231.0865 -3.4525832 -40.495276 -39.472004 69.60953 -2231.0865 0 1245500 -2231.0866 -2231.0866 6.255195 9.5733539 0.40729318 8.784938 -2231.0866 0 1245600 -2231.0866 -2231.0866 0.84863984 2.0991937 1.0643546 -0.61762871 -2231.0866 0 1245700 -2231.0866 -2231.0866 -0.30602348 -0.13958321 -0.3346418 -0.44384544 -2231.0866 0 1245800 -2231.0866 -2231.0866 0.61299494 0.77146613 0.13971989 0.92779879 -2231.0866 0 1245900 -2231.0866 -2231.0866 -0.12119375 -0.34550334 0.54441296 -0.56249087 -2231.0866 0 1246000 -2231.0866 -2231.0866 -0.054104172 -0.0056694541 -0.089527429 -0.067115633 -2231.0866 0 1246100 -2231.0866 -2231.0866 0.13668665 0.049244745 0.093120877 0.26769432 -2231.0866 0 1246200 -2231.0866 -2231.0866 0.016062026 0.15199233 -0.066849893 -0.036956357 -2231.0866 0 1246300 -2231.0866 -2231.0866 0.079566407 0.12084698 0.043342781 0.074509461 -2231.0866 0 1246400 -2231.0866 -2231.0866 0.040600796 0.0326641 0.01380252 0.075335768 -2231.0866 0 1246500 -2231.0866 -2231.0866 4.1642929e-05 -0.00014130449 0.00034395108 -7.7717806e-05 -2231.0866 0 1246600 -2231.0866 -2231.0866 4.3207532e-06 2.3245643e-06 2.6729366e-05 -1.6091671e-05 -2231.0866 0 1246700 -2231.0866 -2231.0866 -6.3597451e-07 -1.2339689e-06 -7.9742986e-07 1.2347519e-07 -2231.0866 0 1246741 -2231.0866 -2231.0866 5.256938e-08 -5.4879919e-07 6.747157e-07 3.1791631e-08 -2231.0866 0 Loop time of 2.94852 on 1 procs for 1482 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 = -2231.04125186 -2231.08661643 -2231.08661643 Force two-norm initial, final = 12.7179 3.15418e-09 Force max component initial, final = 11.1695 2.22361e-09 Final line search alpha, max atom move = 1 2.22361e-09 Iterations, force evaluations = 1482 2964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0514 | 2.0514 | 2.0514 | 0.0 | 69.57 Neigh | 0.45067 | 0.45067 | 0.45067 | 0.0 | 15.28 Comm | 0.15505 | 0.15505 | 0.15505 | 0.0 | 5.26 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.01 Modify | 0.0017173 | 0.0017173 | 0.0017173 | 0.0 | 0.06 Other | | 0.2893 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 Neighbor list builds = 402 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246741 -2231.6321 -2231.6321 -802.9637 1256.131 -1345.7414 -2319.2807 -2231.6321 0 1246800 -2231.6533 -2231.6533 -11.202018 3.7888861 -88.736884 51.341945 -2231.6533 0 1246900 -2231.6543 -2231.6543 0.18529772 24.818893 -18.407362 -5.8556377 -2231.6543 0 1247000 -2231.6544 -2231.6544 6.4008766 13.282076 10.408617 -4.4880629 -2231.6544 0 1247100 -2231.6544 -2231.6544 0.97133372 1.2392282 0.82506829 0.84970465 -2231.6544 0 1247200 -2231.6544 -2231.6544 0.045566935 -0.028857527 0.16138077 0.0041775609 -2231.6544 0 1247258 -2231.6544 -2231.6544 -0.14845208 -0.21211231 -0.13461505 -0.098628875 -2231.6544 0 Loop time of 1.17745 on 1 procs for 517 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 = -2231.63214908 -2231.6543658 -2231.6543658 Force two-norm initial, final = 9.88918 0.000997186 Force max component initial, final = 7.64248 0.000698682 Final line search alpha, max atom move = 1 0.000698682 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64237 | 0.64237 | 0.64237 | 0.0 | 54.56 Neigh | 0.39361 | 0.39361 | 0.39361 | 0.0 | 33.43 Comm | 0.053981 | 0.053981 | 0.053981 | 0.0 | 4.58 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.05 Other | | 0.08678 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 370 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247258 -2231.7646 -2231.7646 -125.84779 1353.8112 -1279.5395 -451.81503 -2231.7646 0 1247300 -2231.7663 -2231.7663 15.083999 39.041526 10.405853 -4.1953827 -2231.7663 0 1247400 -2231.7664 -2231.7664 -1.2416378 -1.618655 -1.5240265 -0.58223192 -2231.7664 0 1247500 -2231.7664 -2231.7664 -0.43097242 -0.38719961 -0.6894657 -0.21625195 -2231.7664 0 1247600 -2231.7664 -2231.7664 0.17238437 -0.083460419 1.76239 -1.1617765 -2231.7664 0 1247661 -2231.7664 -2231.7664 0.090648039 0.048311739 0.16684256 0.056789822 -2231.7664 0 Loop time of 0.855142 on 1 procs for 403 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 = -2231.76457115 -2231.76636611 -2231.76636611 Force two-norm initial, final = 6.32493 0.000713208 Force max component initial, final = 4.46034 0.000549776 Final line search alpha, max atom move = 1 0.000549776 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52103 | 0.52103 | 0.52103 | 0.0 | 60.93 Neigh | 0.2246 | 0.2246 | 0.2246 | 0.0 | 26.26 Comm | 0.03844 | 0.03844 | 0.03844 | 0.0 | 4.50 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.06 Other | | 0.07047 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 202 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247661 -2231.2767 -2231.2767 742.36471 1332.6253 -1094.0908 1988.5596 -2231.2767 0 1247700 -2231.2908 -2231.2908 -249.82135 -344.36327 -186.01195 -219.08883 -2231.2908 0 1247800 -2231.2918 -2231.2918 14.331683 1.381497 23.477678 18.135874 -2231.2918 0 1247900 -2231.2918 -2231.2918 0.3663317 0.30491417 0.42543016 0.36865078 -2231.2918 0 1248000 -2231.2918 -2231.2918 0.6248104 -0.30834914 0.71415397 1.4686264 -2231.2918 0 1248100 -2231.2918 -2231.2918 -0.23333121 -0.047613784 -0.16971503 -0.48266483 -2231.2918 0 1248200 -2231.2918 -2231.2918 -0.034848337 -0.060403424 -0.016025933 -0.028115655 -2231.2918 0 1248300 -2231.2918 -2231.2918 -0.17811606 -0.29522407 0.043091611 -0.28221572 -2231.2918 0 1248400 -2231.2918 -2231.2918 0.034237342 0.011865279 0.052749077 0.038097671 -2231.2918 0 1248500 -2231.2918 -2231.2918 0.028238179 -0.01150451 0.059139096 0.037079951 -2231.2918 0 1248600 -2231.2918 -2231.2918 0.025274048 0.080237093 0.0012485841 -0.0056635316 -2231.2918 0 1248700 -2231.2918 -2231.2918 0.0062536687 -0.0033903657 0.016385285 0.0057660873 -2231.2918 0 1248800 -2231.2918 -2231.2918 0.00026633679 0.0002720809 0.00036412149 0.00016280798 -2231.2918 0 1248900 -2231.2918 -2231.2918 1.3882993e-05 4.9066429e-06 0.00021392619 -0.00017718385 -2231.2918 0 1249000 -2231.2918 -2231.2918 8.7201271e-07 -5.855553e-06 7.0918004e-06 1.3797907e-06 -2231.2918 0 1249100 -2231.2918 -2231.2918 1.6640594e-07 2.0689077e-07 -4.1270104e-09 2.9645406e-07 -2231.2918 0 1249147 -2231.2918 -2231.2918 -1.3728004e-08 1.9835415e-08 -1.2723449e-08 -4.829598e-08 -2231.2918 0 Loop time of 2.61082 on 1 procs for 1486 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 = -2231.27673439 -2231.29178857 -2231.29178857 Force two-norm initial, final = 8.78163 2.00601e-10 Force max component initial, final = 6.55145 1.59109e-10 Final line search alpha, max atom move = 1 1.59109e-10 Iterations, force evaluations = 1486 2972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9817 | 1.9817 | 1.9817 | 0.0 | 75.91 Neigh | 0.24657 | 0.24657 | 0.24657 | 0.0 | 9.44 Comm | 0.097763 | 0.097763 | 0.097763 | 0.0 | 3.74 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.01 Modify | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 0.06 Other | | 0.2827 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 238 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249147 -2230.1708 -2230.1708 1676.8064 1172.0834 -810.38663 4668.7224 -2230.1708 0 1249200 -2230.2437 -2230.2437 22.62341 8.4522933 36.677031 22.740904 -2230.2437 0 1249300 -2230.2465 -2230.2465 122.371 182.22694 16.758077 168.12798 -2230.2465 0 1249400 -2230.2466 -2230.2466 -0.76704035 -8.0769153 4.1558955 1.6198987 -2230.2466 0 1249500 -2230.2466 -2230.2466 5.6739634 22.187245 -9.9628771 4.7975227 -2230.2466 0 1249600 -2230.2466 -2230.2466 -0.064084305 -0.27512973 0.065874167 0.017002648 -2230.2466 0 1249700 -2230.2466 -2230.2466 -0.054521464 -0.29736847 0.12129236 0.012511723 -2230.2466 0 1249800 -2230.2466 -2230.2466 -0.09468007 -0.32488998 -0.047683251 0.08853302 -2230.2466 0 1249900 -2230.2466 -2230.2466 0.02483927 -0.22736354 0.0950888 0.20679255 -2230.2466 0 1250000 -2230.2466 -2230.2466 0.0061615406 0.046883497 -0.015277218 -0.013121657 -2230.2466 0 1250100 -2230.2466 -2230.2466 -0.0011069833 0.11937604 -0.052862005 -0.069834983 -2230.2466 0 1250200 -2230.2466 -2230.2466 0.027145143 0.047107184 0.01785059 0.016477656 -2230.2466 0 1250300 -2230.2466 -2230.2466 -0.117215 -0.0602212 -0.20602459 -0.085399208 -2230.2466 0 1250400 -2230.2466 -2230.2466 -0.0088613378 -0.0065262981 -0.0019584968 -0.018099218 -2230.2466 0 1250500 -2230.2466 -2230.2466 -0.00068446922 -0.00055960281 -0.00089172839 -0.00060207646 -2230.2466 0 1250600 -2230.2466 -2230.2466 -0.00022446286 -0.00026317136 -0.00025649394 -0.00015372329 -2230.2466 0 1250700 -2230.2466 -2230.2466 -5.3574595e-08 1.7336853e-07 -2.4148272e-08 -3.0994405e-07 -2230.2466 0 1250743 -2230.2466 -2230.2466 -1.1685493e-07 5.9419981e-08 -1.1031818e-07 -2.9966658e-07 -2230.2466 0 Loop time of 2.83277 on 1 procs for 1596 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 = -2230.17081055 -2230.24656115 -2230.24656115 Force two-norm initial, final = 16.4083 1.14236e-09 Force max component initial, final = 15.3836 9.87332e-10 Final line search alpha, max atom move = 1 9.87332e-10 Iterations, force evaluations = 1596 3192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0759 | 2.0759 | 2.0759 | 0.0 | 73.28 Neigh | 0.40562 | 0.40562 | 0.40562 | 0.0 | 14.32 Comm | 0.10429 | 0.10429 | 0.10429 | 0.0 | 3.68 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.01 Modify | 0.0017505 | 0.0017505 | 0.0017505 | 0.0 | 0.06 Other | | 0.2448 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 384 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250743 -2228.6342 -2228.6342 2435.9384 911.4187 -502.13198 6898.5285 -2228.6342 0 1250800 -2228.7825 -2228.7825 11.329831 -287.54925 360.39182 -38.853076 -2228.7825 0 1250900 -2228.7893 -2228.7893 -10.470185 -100.01178 87.274348 -18.673125 -2228.7893 0 1251000 -2228.7894 -2228.7894 5.5209646 11.471255 2.2438096 2.8478287 -2228.7894 0 1251100 -2228.7894 -2228.7894 -1.0249755 3.0542183 -5.6744858 -0.45465915 -2228.7894 0 1251200 -2228.7894 -2228.7894 1.5435743 -0.69096184 0.55689752 4.7647871 -2228.7894 0 1251300 -2228.7894 -2228.7894 -0.21662537 -0.41074776 -0.051548162 -0.18758019 -2228.7894 0 1251400 -2228.7894 -2228.7894 0.020854721 -0.084308618 0.024971057 0.12190172 -2228.7894 0 1251500 -2228.7894 -2228.7894 0.0024584574 0.016508074 0.0093763625 -0.018509065 -2228.7894 0 1251600 -2228.7894 -2228.7894 0.00069048277 0.0021269253 -0.0017677103 0.0017122333 -2228.7894 0 1251700 -2228.7894 -2228.7894 5.0602208e-05 -9.238484e-05 4.964202e-05 0.00019454944 -2228.7894 0 1251800 -2228.7894 -2228.7894 8.0088416e-08 7.0947389e-08 1.5443318e-07 1.4884682e-08 -2228.7894 0 1251848 -2228.7894 -2228.7894 1.375053e-08 -3.7922239e-07 -2.9230727e-07 7.1278125e-07 -2228.7894 0 Loop time of 2.30765 on 1 procs for 1105 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 = -2228.63419165 -2228.78941638 -2228.78941638 Force two-norm initial, final = 23.4778 2.87632e-09 Force max component initial, final = 22.7379 2.34914e-09 Final line search alpha, max atom move = 1 2.34914e-09 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5106 | 1.5106 | 1.5106 | 0.0 | 65.46 Neigh | 0.43618 | 0.43618 | 0.43618 | 0.0 | 18.90 Comm | 0.14015 | 0.14015 | 0.14015 | 0.0 | 6.07 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.05 Other | | 0.2193 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 352 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251848 -2226.9208 -2226.9208 2817.3606 525.10648 -263.9349 8190.9103 -2226.9208 0 1251900 -2227.1217 -2227.1217 -92.810375 38.152212 -52.110896 -264.47244 -2227.1217 0 1252000 -2227.13 -2227.13 29.806635 57.157131 2.3429539 29.919822 -2227.13 0 1252100 -2227.1303 -2227.1303 11.016694 3.1169312 21.605227 8.3279242 -2227.1303 0 1252200 -2227.1303 -2227.1303 -0.43294783 -0.23957933 -0.5759406 -0.48332356 -2227.1303 0 1252300 -2227.1303 -2227.1303 -1.0577606 0.23436449 -1.5948776 -1.8127687 -2227.1303 0 1252400 -2227.1303 -2227.1303 -0.056063717 0.14867469 -0.24766004 -0.069205804 -2227.1303 0 1252500 -2227.1303 -2227.1303 -0.035590492 0.31380606 0.073675863 -0.4942534 -2227.1303 0 1252600 -2227.1303 -2227.1303 0.040479976 0.019431163 0.084563719 0.017445046 -2227.1303 0 1252632 -2227.1303 -2227.1303 0.023901156 -0.038612483 0.060714565 0.049601386 -2227.1303 0 Loop time of 1.95646 on 1 procs for 784 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 = -2226.92076453 -2227.13032013 -2227.13032013 Force two-norm initial, final = 27.6453 0.000302619 Force max component initial, final = 27.01 0.000200314 Final line search alpha, max atom move = 1 0.000200314 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1611 | 1.1611 | 1.1611 | 0.0 | 59.35 Neigh | 0.52046 | 0.52046 | 0.52046 | 0.0 | 26.60 Comm | 0.10269 | 0.10269 | 0.10269 | 0.0 | 5.25 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.05 Other | | 0.1711 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 351 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252632 -2225.2206 -2225.2206 2903.5245 182.16856 -94.892604 8623.2975 -2225.2206 0 1252700 -2225.4377 -2225.4377 551.995 394.56043 523.93226 737.49231 -2225.4377 0 1252800 -2225.4454 -2225.4454 3.9557241 24.270045 10.193474 -22.596347 -2225.4454 0 1252900 -2225.4456 -2225.4456 -1.8706699 -1.9677944 -0.78453242 -2.859683 -2225.4456 0 1253000 -2225.4456 -2225.4456 -0.77338804 0.018249651 -1.8161067 -0.52230708 -2225.4456 0 1253100 -2225.4457 -2225.4457 -4.2283704 -4.2698484 -9.7505554 1.3352924 -2225.4457 0 1253200 -2225.4457 -2225.4457 -0.33496184 -0.44049284 0.22583883 -0.79023149 -2225.4457 0 1253300 -2225.4457 -2225.4457 0.085418502 0.06355996 0.13316437 0.059531173 -2225.4457 0 1253385 -2225.4457 -2225.4457 -0.0021708997 -0.0061043456 -0.0029406878 0.0025323344 -2225.4457 0 Loop time of 1.5289 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.22062133 -2225.44566445 -2225.44566445 Force two-norm initial, final = 29.038 3.73183e-05 Force max component initial, final = 28.4512 2.01543e-05 Final line search alpha, max atom move = 1 2.01543e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92076 | 0.92076 | 0.92076 | 0.0 | 60.22 Neigh | 0.41715 | 0.41715 | 0.41715 | 0.0 | 27.28 Comm | 0.067383 | 0.067383 | 0.067383 | 0.0 | 4.41 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.05 Other | | 0.1226 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 410 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253385 -2223.6439 -2223.6439 2763.1999 -70.354624 -23.62654 8383.5809 -2223.6439 0 1253400 -2223.8134 -2223.8134 -613.37726 -881.53703 -905.73563 -52.859112 -2223.8134 0 1253500 -2223.8502 -2223.8502 8.2928721 365.72006 -144.93302 -195.90842 -2223.8502 0 1253600 -2223.8533 -2223.8533 3.1387274 -0.12621519 5.7059138 3.8364836 -2223.8533 0 1253700 -2223.8533 -2223.8533 -0.98266224 -20.093251 13.149833 3.9954305 -2223.8533 0 1253800 -2223.8533 -2223.8533 -3.410551 -1.6869113 -1.6729943 -6.8717473 -2223.8533 0 1253900 -2223.8533 -2223.8533 -0.99483205 -0.31387651 -0.83591751 -1.8347021 -2223.8533 0 1254000 -2223.8533 -2223.8533 0.26013698 0.29287511 0.3332032 0.15433263 -2223.8533 0 1254100 -2223.8533 -2223.8533 -0.15670544 -0.18620807 -0.2211631 -0.062745141 -2223.8533 0 1254187 -2223.8533 -2223.8533 -0.0002748937 -0.00048090253 0.00022013095 -0.00056390951 -2223.8533 0 Loop time of 1.72714 on 1 procs for 802 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.64394606 -2223.85332502 -2223.85332502 Force two-norm initial, final = 28.2232 7.74635e-06 Force max component initial, final = 27.6762 1.8615e-06 Final line search alpha, max atom move = 1 1.8615e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0438 | 1.0438 | 1.0438 | 0.0 | 60.44 Neigh | 0.44772 | 0.44772 | 0.44772 | 0.0 | 25.92 Comm | 0.076184 | 0.076184 | 0.076184 | 0.0 | 4.41 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.06 Other | | 0.1583 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 420 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254187 -2222.2377 -2222.2377 2524.9535 -229.34155 59.718703 7744.4834 -2222.2377 0 1254200 -2222.3806 -2222.3806 -32.59096 71.46524 76.834232 -246.07235 -2222.3806 0 1254300 -2222.4132 -2222.4132 102.21046 320.12253 76.869075 -90.360221 -2222.4132 0 1254400 -2222.4149 -2222.4149 22.177308 112.49565 -16.218247 -29.745476 -2222.4149 0 1254500 -2222.4149 -2222.4149 -2.1069601 -2.9108524 -1.3578741 -2.0521537 -2222.4149 0 1254600 -2222.4149 -2222.4149 -2.6914026 -1.6969171 -3.7107813 -2.6665096 -2222.4149 0 1254700 -2222.4149 -2222.4149 0.35672841 0.60734804 -0.11443333 0.57727051 -2222.4149 0 1254800 -2222.4149 -2222.4149 0.51074316 0.82967544 0.45181276 0.25074129 -2222.4149 0 1254861 -2222.4149 -2222.4149 -0.19784899 -0.28376008 -0.085110278 -0.22467662 -2222.4149 0 Loop time of 1.56468 on 1 procs for 674 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 = -2222.23765285 -2222.41493166 -2222.41493166 Force two-norm initial, final = 26.0815 0.00148913 Force max component initial, final = 25.5811 0.000937896 Final line search alpha, max atom move = 1 0.000937896 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90908 | 0.90908 | 0.90908 | 0.0 | 58.10 Neigh | 0.45116 | 0.45116 | 0.45116 | 0.0 | 28.83 Comm | 0.064452 | 0.064452 | 0.064452 | 0.0 | 4.12 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.05 Other | | 0.1391 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 412 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254861 -2222.7442 -2222.7442 -524.26541 -120.38609 169.14716 -1621.5573 -2222.7442 0 1254900 -2222.7529 -2222.7529 -167.92503 -362.52494 -74.91389 -66.336268 -2222.7529 0 1255000 -2222.7534 -2222.7534 -13.530061 13.521794 8.2515176 -62.363494 -2222.7534 0 1255100 -2222.7534 -2222.7534 -0.52592561 -0.29838147 -0.5708984 -0.70849697 -2222.7534 0 1255200 -2222.7534 -2222.7534 -0.13324674 1.6595661 -1.159079 -0.9002274 -2222.7534 0 1255300 -2222.7534 -2222.7534 0.33111512 0.2675746 0.46522301 0.26054774 -2222.7534 0 1255400 -2222.7534 -2222.7534 0.029334294 0.11961036 0.014253321 -0.045860803 -2222.7534 0 1255500 -2222.7534 -2222.7534 -0.013838612 -0.0075577882 0.0064364809 -0.040394528 -2222.7534 0 1255600 -2222.7534 -2222.7534 -0.0081611566 -0.0096878211 -0.0081704313 -0.0066252172 -2222.7534 0 1255700 -2222.7534 -2222.7534 0.0014384133 -0.0015079229 0.0011990638 0.0046240989 -2222.7534 0 1255800 -2222.7534 -2222.7534 0.0012142611 0.0017964146 0.00038155019 0.0014648186 -2222.7534 0 1255899 -2222.7534 -2222.7534 0.0033981375 0.0052795742 -0.00084358392 0.0057584223 -2222.7534 0 Loop time of 1.86701 on 1 procs for 1038 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 = -2222.74423289 -2222.75342981 -2222.75342981 Force two-norm initial, final = 5.50184 2.64202e-05 Force max component initial, final = 5.35917 1.90314e-05 Final line search alpha, max atom move = 1 1.90314e-05 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3251 | 1.3251 | 1.3251 | 0.0 | 70.98 Neigh | 0.29092 | 0.29092 | 0.29092 | 0.0 | 15.58 Comm | 0.069376 | 0.069376 | 0.069376 | 0.0 | 3.72 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.06 Other | | 0.1802 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 270 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255899 -2221.3589 -2221.3589 2233.5065 -292.9985 112.34342 6881.1747 -2221.3589 0 1255900 -2221.3662 -2221.3662 -1314.2444 -1681.4948 -1525.7089 -735.52949 -2221.3662 0 1256000 -2221.4963 -2221.4963 13.472382 149.86843 -254.10674 144.65545 -2221.4963 0 1256100 -2221.4981 -2221.4981 -21.841188 5.3779435 -41.425439 -29.476068 -2221.4981 0 1256200 -2221.4981 -2221.4981 -2.5624022 -2.1741235 -3.6443758 -1.8687074 -2221.4981 0 1256300 -2221.4981 -2221.4981 -0.0033831684 0.035940954 0.15170763 -0.19779809 -2221.4981 0 1256400 -2221.4981 -2221.4981 -0.15660677 -0.31671417 0.49784838 -0.65095453 -2221.4981 0 1256416 -2221.4981 -2221.4981 0.043007855 0.18864734 0.018833195 -0.078456974 -2221.4981 0 Loop time of 1.62775 on 1 procs for 517 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.35886338 -2221.49809088 -2221.49809088 Force two-norm initial, final = 23.1812 0.000685899 Force max component initial, final = 22.7389 0.000623742 Final line search alpha, max atom move = 1 0.000623742 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0195 | 1.0195 | 1.0195 | 0.0 | 62.63 Neigh | 0.40023 | 0.40023 | 0.40023 | 0.0 | 24.59 Comm | 0.055021 | 0.055021 | 0.055021 | 0.0 | 3.38 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.03 Other | | 0.1523 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 332 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256416 -2220.325 -2220.325 1870.4785 -391.94837 125.31966 5878.0643 -2220.325 0 1256500 -2220.425 -2220.425 -446.96425 -279.23619 -514.8305 -546.82604 -2220.425 0 1256600 -2220.4282 -2220.4282 9.9468814 -24.340154 25.146268 29.03453 -2220.4282 0 1256700 -2220.4283 -2220.4283 -10.246111 0.80385589 -12.336064 -19.206124 -2220.4283 0 1256800 -2220.4283 -2220.4283 1.7553294 1.0184295 4.1140087 0.13355008 -2220.4283 0 1256900 -2220.4283 -2220.4283 -0.005308059 0.0094500569 -0.011067157 -0.014307077 -2220.4283 0 1257000 -2220.4283 -2220.4283 0.15894275 -0.14141744 0.45352898 0.1647167 -2220.4283 0 1257100 -2220.4283 -2220.4283 0.12188949 0.087416546 0.33033917 -0.052087246 -2220.4283 0 1257200 -2220.4283 -2220.4283 -0.00047118543 8.1384118e-05 -0.0011188733 -0.00037606712 -2220.4283 0 1257300 -2220.4283 -2220.4283 0.0066189084 0.0088997303 0.0064091952 0.0045477999 -2220.4283 0 1257369 -2220.4283 -2220.4283 0.0011640943 -0.025404725 0.012761504 0.016135505 -2220.4283 0 Loop time of 3.4828 on 1 procs for 953 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.32496162 -2220.42827341 -2220.42827341 Force two-norm initial, final = 19.8357 0.000109716 Force max component initial, final = 19.4338 8.40334e-05 Final line search alpha, max atom move = 1 8.40334e-05 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3482 | 2.3482 | 2.3482 | 0.0 | 67.42 Neigh | 0.75672 | 0.75672 | 0.75672 | 0.0 | 21.73 Comm | 0.14401 | 0.14401 | 0.14401 | 0.0 | 4.13 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.03 Other | | 0.2325 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 358 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257369 -2219.4702 -2219.4702 1549.9666 -364.43552 106.16756 4908.1678 -2219.4702 0 1257400 -2219.5366 -2219.5366 -126.75946 -193.18608 -185.04296 -2.0493266 -2219.5366 0 1257500 -2219.5424 -2219.5424 -223.51486 -348.47645 -210.65863 -111.40952 -2219.5424 0 1257600 -2219.5428 -2219.5428 9.5950822 4.8032745 11.094476 12.887496 -2219.5428 0 1257700 -2219.5428 -2219.5428 -0.28121181 1.4751559 0.81152147 -3.1303128 -2219.5428 0 1257800 -2219.5428 -2219.5428 0.40163282 0.21126003 -0.30856423 1.3022027 -2219.5428 0 1257900 -2219.5428 -2219.5428 -0.058866732 0.047520797 -0.052304825 -0.17181617 -2219.5428 0 1257941 -2219.5428 -2219.5428 -0.0044271622 -0.019799277 -0.0080055792 0.01452337 -2219.5428 0 Loop time of 2.4405 on 1 procs for 572 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.47017894 -2219.5427628 -2219.5427628 Force two-norm initial, final = 16.5716 0.000164895 Force max component initial, final = 16.2342 6.5515e-05 Final line search alpha, max atom move = 1 6.5515e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4606 | 1.4606 | 1.4606 | 0.0 | 59.85 Neigh | 0.71703 | 0.71703 | 0.71703 | 0.0 | 29.38 Comm | 0.1214 | 0.1214 | 0.1214 | 0.0 | 4.97 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.03 Other | | 0.1407 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 342 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257941 -2218.7891 -2218.7891 1204.6575 -356.47104 72.047297 3898.3964 -2218.7891 0 1258000 -2218.8333 -2218.8333 -79.015159 76.857159 -104.53638 -209.36626 -2218.8333 0 1258100 -2218.8358 -2218.8358 -13.480132 -14.12521 -9.3180807 -16.997104 -2218.8358 0 1258200 -2218.8359 -2218.8359 -0.80873161 2.8518243 -8.5320279 3.2540088 -2218.8359 0 1258300 -2218.8359 -2218.8359 0.27059619 -0.17936158 0.2802201 0.71093006 -2218.8359 0 1258400 -2218.8359 -2218.8359 0.052605884 -0.11765058 0.11521753 0.1602507 -2218.8359 0 1258500 -2218.8359 -2218.8359 0.014940858 -0.0038770144 -0.032317805 0.081017394 -2218.8359 0 1258600 -2218.8359 -2218.8359 0.029746706 0.011519197 0.013514782 0.06420614 -2218.8359 0 1258700 -2218.8359 -2218.8359 -0.0012435627 0.026228169 0.0053200447 -0.035278902 -2218.8359 0 1258800 -2218.8359 -2218.8359 0.0060739995 0.0058639751 0.0099128482 0.0024451752 -2218.8359 0 1258900 -2218.8359 -2218.8359 -0.00517499 -0.0068296305 -0.0028319653 -0.0058633743 -2218.8359 0 1259000 -2218.8359 -2218.8359 0.00010265461 -0.0031808822 0.0035989349 -0.00011008896 -2218.8359 0 1259100 -2218.8359 -2218.8359 8.9396815e-08 -2.9696139e-07 1.1324153e-06 -5.672635e-07 -2218.8359 0 1259102 -2218.8359 -2218.8359 5.072835e-08 4.1341989e-08 5.7069538e-08 5.3773521e-08 -2218.8359 0 Loop time of 3.87508 on 1 procs for 1161 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 = -2218.78910973 -2218.83588477 -2218.83588477 Force two-norm initial, final = 13.1833 6.00924e-10 Force max component initial, final = 12.8991 1.88884e-10 Final line search alpha, max atom move = 1 1.88884e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6968 | 2.6968 | 2.6968 | 0.0 | 69.59 Neigh | 0.60362 | 0.60362 | 0.60362 | 0.0 | 15.58 Comm | 0.1764 | 0.1764 | 0.1764 | 0.0 | 4.55 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.03 Other | | 0.3966 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 350 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259102 -2218.2742 -2218.2742 921.36245 -270.23272 66.977462 2967.3426 -2218.2742 0 1259200 -2218.3012 -2218.3012 93.504764 -136.76722 151.62598 265.65554 -2218.3012 0 1259300 -2218.3015 -2218.3015 3.8884852 0.27064973 -12.830176 24.224981 -2218.3015 0 1259400 -2218.3015 -2218.3015 -0.45712017 -1.5737741 -0.24183891 0.44425249 -2218.3015 0 1259500 -2218.3015 -2218.3015 3.4990051 1.4691197 1.8411411 7.1867543 -2218.3015 0 1259600 -2218.3015 -2218.3015 -0.0081678085 0.078343877 -0.093412361 -0.0094349422 -2218.3015 0 1259671 -2218.3015 -2218.3015 0.0094221437 0.032310627 -0.0057939517 0.0017497553 -2218.3015 0 Loop time of 2.37569 on 1 procs for 569 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.27419994 -2218.30147663 -2218.30147663 Force two-norm initial, final = 10.0341 0.000134142 Force max component initial, final = 9.82134 0.000106969 Final line search alpha, max atom move = 1 0.000106969 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.424 | 1.424 | 1.424 | 0.0 | 59.94 Neigh | 0.53212 | 0.53212 | 0.53212 | 0.0 | 22.40 Comm | 0.15023 | 0.15023 | 0.15023 | 0.0 | 6.32 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.03 Other | | 0.2685 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 294 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259671 -2217.9193 -2217.9193 635.20382 -200.53009 59.881428 2046.2601 -2217.9193 0 1259700 -2217.931 -2217.931 90.025308 492.03875 115.69574 -337.65857 -2217.931 0 1259800 -2217.9322 -2217.9322 -1.373671 -0.84630003 16.879952 -20.154665 -2217.9322 0 1259900 -2217.9324 -2217.9324 -1.3454913 -0.85953817 -0.94490718 -2.2320285 -2217.9324 0 1260000 -2217.9324 -2217.9324 -0.75830916 -0.37640077 0.85949073 -2.7580174 -2217.9324 0 1260100 -2217.9324 -2217.9324 -0.13281272 -0.42940132 0.15732868 -0.12636551 -2217.9324 0 1260200 -2217.9324 -2217.9324 0.0052737231 0.014504282 0.030761826 -0.029444939 -2217.9324 0 1260300 -2217.9324 -2217.9324 0.014061384 0.0063573408 0.014187114 0.021639698 -2217.9324 0 1260334 -2217.9324 -2217.9324 0.014608239 0.014564852 0.014321302 0.014938562 -2217.9324 0 Loop time of 1.92097 on 1 procs for 663 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 = -2217.9192916 -2217.93243071 -2217.93243071 Force two-norm initial, final = 6.9248 0.000117926 Force max component initial, final = 6.77432 4.94555e-05 Final line search alpha, max atom move = 1 4.94555e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1587 | 1.1587 | 1.1587 | 0.0 | 60.32 Neigh | 0.52447 | 0.52447 | 0.52447 | 0.0 | 27.30 Comm | 0.077797 | 0.077797 | 0.077797 | 0.0 | 4.05 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.04 Other | | 0.1592 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 293 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260334 -2217.7189 -2217.7189 367.06985 -78.421961 22.647802 1156.9837 -2217.7189 0 1260400 -2217.723 -2217.723 -59.76786 -89.901629 -24.864218 -64.537733 -2217.723 0 1260500 -2217.7232 -2217.7232 1.0274282 1.1836604 0.48468502 1.4139393 -2217.7232 0 1260600 -2217.7232 -2217.7232 -0.58426576 -0.6753513 -0.40180169 -0.6756443 -2217.7232 0 1260700 -2217.7232 -2217.7232 0.037029811 0.047742543 -0.15233532 0.21568221 -2217.7232 0 1260783 -2217.7232 -2217.7232 0.051493923 0.25425318 0.082706257 -0.18247767 -2217.7232 0 Loop time of 1.08231 on 1 procs for 449 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 = -2217.71894536 -2217.72318585 -2217.72318585 Force two-norm initial, final = 3.90456 0.00110426 Force max component initial, final = 3.83092 0.000841949 Final line search alpha, max atom move = 1 0.000841949 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64025 | 0.64025 | 0.64025 | 0.0 | 59.16 Neigh | 0.2893 | 0.2893 | 0.2893 | 0.0 | 26.73 Comm | 0.054242 | 0.054242 | 0.054242 | 0.0 | 5.01 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.04 Other | | 0.09797 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 200 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260783 -2217.6724 -2217.6724 86.125015 -32.458436 12.095496 278.73798 -2217.6724 0 1260800 -2217.6726 -2217.6726 -74.172883 18.367338 -144.58397 -96.302021 -2217.6726 0 1260900 -2217.6727 -2217.6727 4.672533 0.61155172 4.8021454 8.6039019 -2217.6727 0 1261000 -2217.6727 -2217.6727 0.71085802 0.38242931 1.3007221 0.44942269 -2217.6727 0 1261100 -2217.6727 -2217.6727 0.033121452 0.041272399 0.13872776 -0.080635799 -2217.6727 0 1261200 -2217.6727 -2217.6727 0.00082171505 0.024422565 -0.023485011 0.0015275907 -2217.6727 0 1261213 -2217.6727 -2217.6727 -0.077857507 -0.045569747 -0.14074611 -0.047256664 -2217.6727 0 Loop time of 1.39334 on 1 procs for 430 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.67242936 -2217.6726817 -2217.6726817 Force two-norm initial, final = 0.945678 0.000542656 Force max component initial, final = 0.923026 0.000466083 Final line search alpha, max atom move = 1 0.000466083 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9634 | 0.9634 | 0.9634 | 0.0 | 69.14 Neigh | 0.23545 | 0.23545 | 0.23545 | 0.0 | 16.90 Comm | 0.069048 | 0.069048 | 0.069048 | 0.0 | 4.96 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.03 Other | | 0.1249 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261213 -2217.778 -2217.778 -164.73627 70.911941 -6.6410946 -558.47964 -2217.778 0 1261300 -2217.779 -2217.779 3.9356999 11.237098 -11.564972 12.134974 -2217.779 0 1261400 -2217.7791 -2217.7791 1.3210067 2.7943746 22.725781 -21.557135 -2217.7791 0 1261500 -2217.7791 -2217.7791 -0.19499492 -0.31296127 -0.59162484 0.31960135 -2217.7791 0 1261600 -2217.7791 -2217.7791 0.12109568 0.22799261 -0.21284456 0.34813899 -2217.7791 0 1261700 -2217.7791 -2217.7791 -0.19173558 -0.33737007 -0.037821287 -0.20001539 -2217.7791 0 1261800 -2217.7791 -2217.7791 -4.0143506e-05 -0.00011448878 0.00013421925 -0.00014016098 -2217.7791 0 1261861 -2217.7791 -2217.7791 6.0665291e-05 1.1574445e-06 -0.00064059371 0.00082143214 -2217.7791 0 Loop time of 1.26572 on 1 procs for 648 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.77803188 -2217.77907211 -2217.77907211 Force two-norm initial, final = 1.89579 3.48042e-06 Force max component initial, final = 1.84942 2.72019e-06 Final line search alpha, max atom move = 1 2.72019e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85075 | 0.85075 | 0.85075 | 0.0 | 67.21 Neigh | 0.27648 | 0.27648 | 0.27648 | 0.0 | 21.84 Comm | 0.044293 | 0.044293 | 0.044293 | 0.0 | 3.50 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.05 Other | | 0.09341 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 206 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261861 -2218.0365 -2218.0365 -425.86297 142.46324 -31.747895 -1388.3042 -2218.0365 0 1261900 -2218.0424 -2218.0424 60.840199 7.0708233 4.3273412 171.12243 -2218.0424 0 1262000 -2218.0429 -2218.0429 14.339777 -0.56400172 -1.9183521 45.501684 -2218.0429 0 1262100 -2218.043 -2218.043 0.39965138 0.33653728 0.42233609 0.44008077 -2218.043 0 1262200 -2218.043 -2218.043 -0.55315635 -0.23048746 -0.70782154 -0.72116004 -2218.043 0 1262273 -2218.043 -2218.043 0.0052941734 -0.012266269 0.13398264 -0.10583385 -2218.043 0 Loop time of 1.30246 on 1 procs for 412 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 = -2218.03648705 -2218.04297492 -2218.04297492 Force two-norm initial, final = 4.6997 0.000604197 Force max component initial, final = 4.59719 0.00044362 Final line search alpha, max atom move = 1 0.00044362 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73258 | 0.73258 | 0.73258 | 0.0 | 56.25 Neigh | 0.43477 | 0.43477 | 0.43477 | 0.0 | 33.38 Comm | 0.065106 | 0.065106 | 0.065106 | 0.0 | 5.00 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.04 Other | | 0.06943 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 274 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262273 -2218.452 -2218.452 -684.17699 190.90016 -52.77035 -2190.6608 -2218.452 0 1262300 -2218.4667 -2218.4667 54.716154 43.704011 156.23444 -35.789991 -2218.4667 0 1262400 -2218.4685 -2218.4685 31.081233 -17.023303 67.018064 43.248937 -2218.4685 0 1262500 -2218.4685 -2218.4685 -0.65600763 -1.1070492 -2.5706107 1.7096369 -2218.4685 0 1262600 -2218.4685 -2218.4685 -1.6771095 -1.0811929 -2.6830047 -1.2671308 -2218.4685 0 1262700 -2218.4685 -2218.4685 0.17002036 0.22784207 0.08289594 0.19932306 -2218.4685 0 1262800 -2218.4685 -2218.4685 0.04094011 -0.12203869 0.029099284 0.21575974 -2218.4685 0 1262900 -2218.4685 -2218.4685 -0.067631898 -0.052567061 -0.054818177 -0.095510456 -2218.4685 0 1262923 -2218.4685 -2218.4685 0.038640704 0.051386863 0.034014943 0.030520305 -2218.4685 0 Loop time of 1.27623 on 1 procs for 650 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 = -2218.45199504 -2218.46853234 -2218.46853234 Force two-norm initial, final = 7.40614 0.00026683 Force max component initial, final = 7.25324 0.000170107 Final line search alpha, max atom move = 1 0.000170107 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78538 | 0.78538 | 0.78538 | 0.0 | 61.54 Neigh | 0.33524 | 0.33524 | 0.33524 | 0.0 | 26.27 Comm | 0.056238 | 0.056238 | 0.056238 | 0.0 | 4.41 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.05 Other | | 0.09855 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 344 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262923 -2219.03 -2219.03 -924.43648 250.11406 -44.026183 -2979.3973 -2219.03 0 1263000 -2219.06 -2219.06 -79.809992 -193.52148 -84.96124 39.052742 -2219.06 0 1263100 -2219.0611 -2219.0611 3.1762693 6.7406845 7.68517 -4.8970466 -2219.0611 0 1263200 -2219.0612 -2219.0612 2.0036495 0.1001779 3.9970654 1.9137051 -2219.0612 0 1263300 -2219.0612 -2219.0612 -0.21904396 -0.37460863 -0.45969097 0.17716773 -2219.0612 0 1263400 -2219.0612 -2219.0612 0.23982772 0.11145024 0.81101276 -0.20297985 -2219.0612 0 1263500 -2219.0612 -2219.0612 -0.062810813 0.1573887 -0.37670302 0.030881878 -2219.0612 0 1263600 -2219.0612 -2219.0612 0.1842678 0.17164039 0.37741748 0.0037455349 -2219.0612 0 1263700 -2219.0612 -2219.0612 0.24705454 -0.10132679 -0.046569945 0.88906034 -2219.0612 0 1263800 -2219.0612 -2219.0612 -0.024811712 -0.04338027 -0.014022574 -0.017032291 -2219.0612 0 1263855 -2219.0612 -2219.0612 0.069258084 0.11177155 -0.0085639479 0.10456665 -2219.0612 0 Loop time of 2.22176 on 1 procs for 932 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 = -2219.03001252 -2219.0612122 -2219.0612122 Force two-norm initial, final = 10.0678 0.000680421 Force max component initial, final = 9.86288 0.000369901 Final line search alpha, max atom move = 1 0.000369901 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5256 | 1.5256 | 1.5256 | 0.0 | 68.67 Neigh | 0.37822 | 0.37822 | 0.37822 | 0.0 | 17.02 Comm | 0.085521 | 0.085521 | 0.085521 | 0.0 | 3.85 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.04 Other | | 0.2313 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 288 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263855 -2219.7768 -2219.7768 -1195.9821 280.1148 -100.16296 -3767.8983 -2219.7768 0 1263900 -2219.8245 -2219.8245 53.31966 683.17915 -363.94292 -159.27725 -2219.8245 0 1264000 -2219.8274 -2219.8274 -0.83473719 10.261504 6.7040936 -19.469809 -2219.8274 0 1264100 -2219.8275 -2219.8275 11.546201 -29.195721 32.400985 31.43334 -2219.8275 0 1264200 -2219.8275 -2219.8275 3.1833127 -5.3281859 12.57324 2.3048839 -2219.8275 0 1264300 -2219.8275 -2219.8275 5.0420495 5.7931262 7.463878 1.8691443 -2219.8275 0 1264400 -2219.8275 -2219.8275 -0.50208823 -0.57006027 -0.37390401 -0.56230041 -2219.8275 0 1264500 -2219.8275 -2219.8275 -0.908197 -0.57119784 -1.8406305 -0.31276264 -2219.8275 0 1264600 -2219.8275 -2219.8275 0.11259309 0.074442901 0.08378512 0.17955126 -2219.8275 0 1264700 -2219.8275 -2219.8275 -0.12585602 -0.3138417 -0.022684975 -0.041041393 -2219.8275 0 1264800 -2219.8275 -2219.8275 -0.03850967 -0.038178551 -0.11574651 0.038396055 -2219.8275 0 1264900 -2219.8275 -2219.8275 -0.054057742 0.12734859 -0.15121032 -0.13831149 -2219.8275 0 1265000 -2219.8275 -2219.8275 -0.00015404206 0.0030112597 -0.0016862872 -0.0017870987 -2219.8275 0 1265100 -2219.8275 -2219.8275 -0.0041960297 -0.0034910154 -0.0066449832 -0.0024520904 -2219.8275 0 1265200 -2219.8275 -2219.8275 -9.1589754e-06 -1.4401934e-05 1.3581341e-07 -1.3210806e-05 -2219.8275 0 1265300 -2219.8275 -2219.8275 -4.7013876e-07 -4.8796078e-06 -1.202183e-06 4.6713746e-06 -2219.8275 0 1265400 -2219.8275 -2219.8275 8.6846309e-09 5.4590577e-09 -1.0320307e-08 3.0915142e-08 -2219.8275 0 1265409 -2219.8275 -2219.8275 7.9914856e-08 9.4593867e-08 1.9911711e-08 1.2523899e-07 -2219.8275 0 Loop time of 4.70166 on 1 procs for 1554 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 = -2219.77676409 -2219.82754234 -2219.82754234 Force two-norm initial, final = 12.7239 5.68274e-10 Force max component initial, final = 12.4699 4.14479e-10 Final line search alpha, max atom move = 1 4.14479e-10 Iterations, force evaluations = 1554 3108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3729 | 3.3729 | 3.3729 | 0.0 | 71.74 Neigh | 0.72074 | 0.72074 | 0.72074 | 0.0 | 15.33 Comm | 0.237 | 0.237 | 0.237 | 0.0 | 5.04 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.01 Modify | 0.001868 | 0.001868 | 0.001868 | 0.0 | 0.04 Other | | 0.3687 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 390 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265409 -2220.7005 -2220.7005 -1417.0291 324.42272 -88.936289 -4486.5738 -2220.7005 0 1265500 -2220.7736 -2220.7736 3.6639615 -93.792994 112.48709 -7.7022115 -2220.7736 0 1265600 -2220.7746 -2220.7746 34.515879 -20.125982 -8.3628757 132.03649 -2220.7746 0 1265700 -2220.7747 -2220.7747 -13.571815 -5.5173874 -17.195673 -18.002383 -2220.7747 0 1265800 -2220.7747 -2220.7747 -1.6943251 -2.5140466 -1.3122652 -1.2566634 -2220.7747 0 1265900 -2220.7747 -2220.7747 -4.2909095 -3.8225353 -11.950502 2.900309 -2220.7747 0 1266000 -2220.7747 -2220.7747 -0.16666873 0.032367064 -0.49655289 -0.035820357 -2220.7747 0 1266100 -2220.7747 -2220.7747 -0.099323056 -0.10667437 -0.29835522 0.10706042 -2220.7747 0 1266153 -2220.7747 -2220.7747 -0.06443987 -0.058076426 -0.072566804 -0.06267638 -2220.7747 0 Loop time of 2.718 on 1 procs for 744 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 = -2220.70049218 -2220.77473817 -2220.77473817 Force two-norm initial, final = 15.1487 0.000474855 Force max component initial, final = 14.8435 0.000239998 Final line search alpha, max atom move = 1 0.000239998 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6493 | 1.6493 | 1.6493 | 0.0 | 60.68 Neigh | 0.72845 | 0.72845 | 0.72845 | 0.0 | 26.80 Comm | 0.13211 | 0.13211 | 0.13211 | 0.0 | 4.86 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0047724 | 0.0047724 | 0.0047724 | 0.0 | 0.18 Other | | 0.2032 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 451 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266153 -2221.805 -2221.805 -1674.5499 290.88395 -96.966062 -5217.5677 -2221.805 0 1266200 -2221.9013 -2221.9013 -108.91189 -149.40754 -155.33538 -21.99274 -2221.9013 0 1266300 -2221.9067 -2221.9067 52.960062 10.566986 70.936088 77.377113 -2221.9067 0 1266400 -2221.9071 -2221.9071 -7.1045932 -9.0798262 -12.797615 0.56366158 -2221.9071 0 1266500 -2221.9071 -2221.9071 -1.0705224 -1.9838553 -1.3373115 0.10959954 -2221.9071 0 1266600 -2221.9071 -2221.9071 1.2536786 3.1463496 -4.7574187 5.3721049 -2221.9071 0 1266700 -2221.9071 -2221.9071 0.23205143 -0.318721 0.92220841 0.092666866 -2221.9071 0 1266800 -2221.9071 -2221.9071 -0.96343036 -0.39931535 -2.1401848 -0.3507909 -2221.9071 0 1266854 -2221.9071 -2221.9071 -0.04482958 0.049045932 -0.10300877 -0.080525904 -2221.9071 0 Loop time of 2.7121 on 1 procs for 701 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.80503995 -2221.9071349 -2221.9071349 Force two-norm initial, final = 17.5948 0.000550816 Force max component initial, final = 17.2552 0.000340525 Final line search alpha, max atom move = 1 0.000340525 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.58 | 1.58 | 1.58 | 0.0 | 58.26 Neigh | 0.74257 | 0.74257 | 0.74257 | 0.0 | 27.38 Comm | 0.19448 | 0.19448 | 0.19448 | 0.0 | 7.17 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.03 Other | | 0.1941 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 434 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266854 -2223.09 -2223.09 -1894.62 252.10243 -84.901546 -5851.0609 -2223.09 0 1266900 -2223.2143 -2223.2143 -17.403906 -53.516341 -40.347534 41.652158 -2223.2143 0 1267000 -2223.2217 -2223.2217 52.564589 94.713061 120.64405 -57.663341 -2223.2217 0 1267100 -2223.2221 -2223.2221 1.5486325 -5.8684036 6.0267322 4.4875689 -2223.2221 0 1267200 -2223.2221 -2223.2221 2.325476 2.3949788 3.2164886 1.3649606 -2223.2221 0 1267300 -2223.2221 -2223.2221 -0.81692012 -1.246485 -1.1498786 -0.054396765 -2223.2221 0 1267400 -2223.2221 -2223.2221 -0.028083225 -3.0009106 2.3642882 0.55237272 -2223.2221 0 1267500 -2223.2221 -2223.2221 0.048782051 -0.030930041 0.15925052 0.018025675 -2223.2221 0 1267600 -2223.2221 -2223.2221 0.0021067485 0.0058970708 0.0072635046 -0.0068403299 -2223.2221 0 1267700 -2223.2221 -2223.2221 0.0031944522 -0.0039924318 0.0084436705 0.0051321179 -2223.2221 0 1267800 -2223.2221 -2223.2221 0.0015867888 0.0031482469 0.0010626634 0.00054945614 -2223.2221 0 1267900 -2223.2221 -2223.2221 0.00062226128 0.00027276122 0.00029249669 0.0013015259 -2223.2221 0 1268000 -2223.2221 -2223.2221 -1.794266e-06 -4.8533513e-06 -4.3616577e-06 3.832211e-06 -2223.2221 0 1268047 -2223.2221 -2223.2221 -4.6065209e-08 -5.8343632e-08 -3.5554597e-08 -4.4297398e-08 -2223.2221 0 Loop time of 3.81266 on 1 procs for 1193 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.08999468 -2223.22211733 -2223.22211733 Force two-norm initial, final = 19.7169 3.23412e-10 Force max component initial, final = 19.3414 1.92748e-10 Final line search alpha, max atom move = 1 1.92748e-10 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6945 | 2.6945 | 2.6945 | 0.0 | 70.67 Neigh | 0.59645 | 0.59645 | 0.59645 | 0.0 | 15.64 Comm | 0.13164 | 0.13164 | 0.13164 | 0.0 | 3.45 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.04 Other | | 0.3883 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 423 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268047 -2224.5417 -2224.5417 -2103.3503 159.79058 -81.722097 -6388.1194 -2224.5417 0 1268100 -2224.6931 -2224.6931 -65.110629 -97.387161 -5.8527341 -92.091991 -2224.6931 0 1268200 -2224.7011 -2224.7011 6.1920192 5.6492857 5.4880533 7.4387186 -2224.7011 0 1268300 -2224.7012 -2224.7012 -11.366549 9.1986808 -31.655548 -11.642781 -2224.7012 0 1268400 -2224.7012 -2224.7012 1.5034098 1.5881133 1.547413 1.3747032 -2224.7012 0 1268500 -2224.7012 -2224.7012 -0.41594615 -2.2629573 -2.5760125 3.5911313 -2224.7012 0 1268600 -2224.7012 -2224.7012 -0.77402079 -0.5921247 -3.6662603 1.9363227 -2224.7012 0 1268700 -2224.7012 -2224.7012 0.093637271 0.39202518 0.11355255 -0.22466592 -2224.7012 0 1268800 -2224.7012 -2224.7012 0.13399994 -0.21689549 0.26851813 0.3503772 -2224.7012 0 1268900 -2224.7012 -2224.7012 -0.062636634 -0.012795129 -0.17440034 -0.00071443347 -2224.7012 0 1269000 -2224.7012 -2224.7012 0.33908352 0.028709177 0.41182616 0.57671523 -2224.7012 0 1269100 -2224.7012 -2224.7012 -0.024664385 -0.013274403 -0.015965445 -0.044753308 -2224.7012 0 1269108 -2224.7012 -2224.7012 0.059421386 0.067734257 0.066447667 0.044082233 -2224.7012 0 Loop time of 3.45674 on 1 procs for 1061 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 = -2224.54167042 -2224.70117269 -2224.70117269 Force two-norm initial, final = 21.5097 0.0004367 Force max component initial, final = 21.1059 0.000223643 Final line search alpha, max atom move = 1 0.000223643 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1831 | 2.1831 | 2.1831 | 0.0 | 63.15 Neigh | 0.84981 | 0.84981 | 0.84981 | 0.0 | 24.58 Comm | 0.14726 | 0.14726 | 0.14726 | 0.0 | 4.26 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.017418 | 0.017418 | 0.017418 | 0.0 | 0.50 Other | | 0.2589 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 514 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269108 -2226.1181 -2226.1181 -2206.8302 32.716543 -18.164348 -6635.0429 -2226.1181 0 1269200 -2226.2909 -2226.2909 -0.6061693 -4.8801666 -24.685714 27.747373 -2226.2909 0 1269300 -2226.2947 -2226.2947 -49.563545 -38.371999 -21.523564 -88.795073 -2226.2947 0 1269400 -2226.2947 -2226.2947 -13.035988 -38.328198 0.13144548 -0.91121016 -2226.2947 0 1269500 -2226.2947 -2226.2947 -1.3848482 -2.551615 -7.4190254 5.8160958 -2226.2947 0 1269600 -2226.2947 -2226.2947 -1.579733 -4.7639828 1.6242374 -1.5994535 -2226.2947 0 1269700 -2226.2947 -2226.2947 0.19393352 0.20642938 0.47948584 -0.10411465 -2226.2947 0 1269800 -2226.2947 -2226.2947 0.11174905 0.0042112123 -0.016629349 0.34766529 -2226.2947 0 1269900 -2226.2947 -2226.2947 -0.077836514 -0.031841333 -0.13215612 -0.069512091 -2226.2947 0 1270000 -2226.2947 -2226.2947 0.027741858 -0.035036822 0.13970097 -0.021438574 -2226.2947 0 1270100 -2226.2947 -2226.2947 -0.033008371 -0.04556616 -0.099860222 0.04640127 -2226.2947 0 1270200 -2226.2947 -2226.2947 -0.0041063474 -0.02350927 0.015872369 -0.0046821414 -2226.2947 0 1270300 -2226.2947 -2226.2947 -0.015784826 -0.017224228 -0.022537496 -0.0075927541 -2226.2947 0 1270400 -2226.2947 -2226.2947 -3.2981755e-05 7.0638963e-06 -1.6866328e-05 -8.9142834e-05 -2226.2947 0 1270500 -2226.2947 -2226.2947 -1.6917359e-05 -6.7103393e-06 -1.0009638e-05 -3.4032101e-05 -2226.2947 0 1270600 -2226.2947 -2226.2947 2.4569944e-07 -2.2160694e-07 -1.2398412e-06 2.1985465e-06 -2226.2947 0 1270622 -2226.2947 -2226.2947 1.3450387e-07 -5.4856506e-07 4.9768225e-07 4.5439441e-07 -2226.2947 0 Loop time of 4.97639 on 1 procs for 1514 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 = -2226.11811653 -2226.2947219 -2226.2947219 Force two-norm initial, final = 22.3366 2.93571e-09 Force max component initial, final = 21.9096 1.8102e-09 Final line search alpha, max atom move = 1 1.8102e-09 Iterations, force evaluations = 1514 3028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.438 | 3.438 | 3.438 | 0.0 | 69.09 Neigh | 0.72825 | 0.72825 | 0.72825 | 0.0 | 14.63 Comm | 0.31478 | 0.31478 | 0.31478 | 0.0 | 6.33 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.01 Modify | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.03 Other | | 0.4933 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 406 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270622 -2227.7332 -2227.7332 -2218.6876 -184.45956 79.482518 -6551.0858 -2227.7332 0 1270700 -2227.9039 -2227.9039 1.7496926 -20.898576 18.128091 8.0195625 -2227.9039 0 1270800 -2227.9077 -2227.9077 -133.37553 3.845701 -163.01659 -240.95569 -2227.9077 0 1270900 -2227.9084 -2227.9084 0.66789598 1.4863734 -3.5770041 4.0943186 -2227.9084 0 1271000 -2227.9085 -2227.9085 0.5354281 0.21556448 0.29852883 1.092191 -2227.9085 0 1271100 -2227.9085 -2227.9085 -0.59077165 0.48574917 -0.78970211 -1.468362 -2227.9085 0 1271200 -2227.9085 -2227.9085 -0.71355295 -0.71167097 -2.0010346 0.57204674 -2227.9085 0 1271300 -2227.9085 -2227.9085 0.0020812012 -0.0073444664 0.010881593 0.0027064766 -2227.9085 0 1271400 -2227.9085 -2227.9085 -0.0062461217 -0.0081113823 -0.0048642045 -0.0057627784 -2227.9085 0 1271440 -2227.9085 -2227.9085 -0.00054056652 -0.00095611883 -0.0012677286 0.0006021479 -2227.9085 0 Loop time of 3.2143 on 1 procs for 818 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 = -2227.73321824 -2227.90847079 -2227.90847079 Force two-norm initial, final = 22.064 6.41885e-06 Force max component initial, final = 21.6203 4.18174e-06 Final line search alpha, max atom move = 1 4.18174e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9824 | 1.9824 | 1.9824 | 0.0 | 61.67 Neigh | 0.85114 | 0.85114 | 0.85114 | 0.0 | 26.48 Comm | 0.10877 | 0.10877 | 0.10877 | 0.0 | 3.38 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.03 Other | | 0.2708 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 426 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271440 -2229.2456 -2229.2456 -2056.3538 -463.94706 218.49187 -5923.6061 -2229.2456 0 1271500 -2229.3833 -2229.3833 -116.22812 32.634006 -656.77954 275.46116 -2229.3833 0 1271600 -2229.3901 -2229.3901 -47.288727 -98.174558 -12.219664 -31.47196 -2229.3901 0 1271700 -2229.3902 -2229.3902 -10.542401 -9.8431892 -23.007769 1.2237544 -2229.3902 0 1271800 -2229.3903 -2229.3903 -14.660151 -26.228069 5.9707376 -23.723121 -2229.3903 0 1271900 -2229.3903 -2229.3903 -10.044125 -11.752699 -6.1599533 -12.219723 -2229.3903 0 1272000 -2229.3903 -2229.3903 0.41856074 0.19303039 1.8255642 -0.76291238 -2229.3903 0 1272100 -2229.3903 -2229.3903 -0.31120512 -0.55858332 0.59986391 -0.97489594 -2229.3903 0 1272200 -2229.3903 -2229.3903 0.027085697 0.12086097 -0.047427986 0.0078241034 -2229.3903 0 1272300 -2229.3903 -2229.3903 0.12886469 0.095350147 0.069719374 0.22152456 -2229.3903 0 1272400 -2229.3903 -2229.3903 -0.023973044 -0.017507001 -0.027618017 -0.026794113 -2229.3903 0 1272500 -2229.3903 -2229.3903 0.0001350245 -0.0018602976 0.0017857315 0.00047963969 -2229.3903 0 1272600 -2229.3903 -2229.3903 -0.0014230544 0.0014393786 -0.001221692 -0.0044868498 -2229.3903 0 1272677 -2229.3903 -2229.3903 2.4426625e-06 2.1373663e-06 -2.6114017e-06 7.8020228e-06 -2229.3903 0 Loop time of 4.50074 on 1 procs for 1237 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 = -2229.24562384 -2229.39031361 -2229.39031361 Force two-norm initial, final = 20.0142 1.23531e-07 Force max component initial, final = 19.5389 2.57371e-08 Final line search alpha, max atom move = 1 2.57371e-08 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9327 | 2.9327 | 2.9327 | 0.0 | 65.16 Neigh | 1.0026 | 1.0026 | 1.0026 | 0.0 | 22.28 Comm | 0.14403 | 0.14403 | 0.14403 | 0.0 | 3.20 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0014312 | 0.0014312 | 0.0014312 | 0.0 | 0.03 Other | | 0.4197 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 505 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272677 -2230.4534 -2230.4534 -1614.4634 -735.09872 465.6382 -4573.9297 -2230.4534 0 1272700 -2230.5299 -2230.5299 -32.64864 7.7534263 -63.851023 -41.848321 -2230.5299 0 1272800 -2230.5379 -2230.5379 -63.704528 -30.17863 -26.639726 -134.29523 -2230.5379 0 1272900 -2230.5386 -2230.5386 -2.4404795 7.319542 -8.1847768 -6.4562037 -2230.5386 0 1273000 -2230.5387 -2230.5387 17.113955 21.214992 18.922907 11.203966 -2230.5387 0 1273100 -2230.5387 -2230.5387 1.3591834 -5.1123354 0.96627501 8.2236105 -2230.5387 0 1273200 -2230.5387 -2230.5387 -0.067424495 -0.078921028 -0.0663764 -0.056976059 -2230.5387 0 1273300 -2230.5387 -2230.5387 -0.15549746 -0.13550279 -0.18539503 -0.14559455 -2230.5387 0 1273400 -2230.5387 -2230.5387 -0.012627386 -0.04663968 0.0624926 -0.05373508 -2230.5387 0 1273403 -2230.5387 -2230.5387 0.023268022 0.065840153 0.018553806 -0.014589892 -2230.5387 0 Loop time of 2.61903 on 1 procs for 726 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.45335287 -2230.53867924 -2230.53867924 Force two-norm initial, final = 15.6659 0.000241648 Force max component initial, final = 15.0798 0.000216987 Final line search alpha, max atom move = 1 0.000216987 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4552 | 1.4552 | 1.4552 | 0.0 | 55.56 Neigh | 0.89329 | 0.89329 | 0.89329 | 0.0 | 34.11 Comm | 0.091902 | 0.091902 | 0.091902 | 0.0 | 3.51 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.05 Other | | 0.177 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 444 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273403 -2231.1404 -2231.1404 -923.43839 -1009.8222 777.3868 -2537.8798 -2231.1404 0 1273500 -2231.1657 -2231.1657 2.2618438 -27.720392 6.8511022 27.654821 -2231.1657 0 1273600 -2231.166 -2231.166 -7.8137548 -2.4493 -14.308368 -6.6835964 -2231.166 0 1273700 -2231.166 -2231.166 -6.1147687 1.5991336 -12.348132 -7.5953078 -2231.166 0 1273800 -2231.166 -2231.166 -0.066865737 0.1548613 0.18879044 -0.54424895 -2231.166 0 1273900 -2231.166 -2231.166 0.0077581526 -0.21939 -0.346262 0.58892646 -2231.166 0 1274000 -2231.166 -2231.166 -0.053996485 -0.0074573293 0.02707127 -0.1816034 -2231.166 0 1274100 -2231.166 -2231.166 -0.035014278 -0.14321627 -0.055964659 0.094138097 -2231.166 0 1274200 -2231.166 -2231.166 0.039231513 -0.068840465 -0.047728908 0.23426391 -2231.166 0 1274300 -2231.166 -2231.166 0.00050169943 -0.0058471766 0.0071458343 0.00020644055 -2231.166 0 1274400 -2231.166 -2231.166 0.0015815412 0.00085266985 0.0025692001 0.0013227538 -2231.166 0 1274500 -2231.166 -2231.166 5.5584371e-05 -0.00045729627 -0.00027501932 0.00089906871 -2231.166 0 1274538 -2231.166 -2231.166 7.6673472e-05 6.3438938e-05 8.9233689e-05 7.734779e-05 -2231.166 0 Loop time of 3.30487 on 1 procs for 1135 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 = -2231.14042417 -2231.16602918 -2231.16602918 Force two-norm initial, final = 9.52102 6.089e-07 Force max component initial, final = 8.36422 2.94002e-07 Final line search alpha, max atom move = 1 2.94002e-07 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.425 | 2.425 | 2.425 | 0.0 | 73.38 Neigh | 0.48746 | 0.48746 | 0.48746 | 0.0 | 14.75 Comm | 0.10671 | 0.10671 | 0.10671 | 0.0 | 3.23 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0014105 | 0.0014105 | 0.0014105 | 0.0 | 0.04 Other | | 0.284 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 Neighbor list builds = 247 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274538 -2231.2009 -2231.2009 -66.120151 -1181.2574 1068.0158 -85.118866 -2231.2009 0 1274600 -2231.2015 -2231.2015 0.098441926 1.0294531 0.67486473 -1.408992 -2231.2015 0 1274700 -2231.2015 -2231.2015 0.034241089 0.019073756 0.0038222514 0.079827259 -2231.2015 0 1274800 -2231.2015 -2231.2015 0.10160178 -0.0063561989 0.08135107 0.22981047 -2231.2015 0 1274900 -2231.2015 -2231.2015 -0.003114787 -0.017813637 0.0079002022 0.00056907394 -2231.2015 0 1274901 -2231.2015 -2231.2015 0.050052046 0.031686442 0.06569729 0.052772408 -2231.2015 0 Loop time of 0.735115 on 1 procs for 363 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 = -2231.2009144 -2231.20154034 -2231.20154034 Force two-norm initial, final = 5.25544 0.000296892 Force max component initial, final = 3.8924 0.000216445 Final line search alpha, max atom move = 1 0.000216445 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5796 | 0.5796 | 0.5796 | 0.0 | 78.84 Neigh | 0.054641 | 0.054641 | 0.054641 | 0.0 | 7.43 Comm | 0.023334 | 0.023334 | 0.023334 | 0.0 | 3.17 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.06 Other | | 0.07704 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274901 -2230.7107 -2230.7107 685.73604 -1273.2814 1251.8373 2078.6522 -2230.7107 0 1275000 -2230.7267 -2230.7267 29.09069 -78.442051 125.96914 39.74498 -2230.7267 0 1275100 -2230.7274 -2230.7274 -16.057295 -8.4790444 -4.8784623 -34.814378 -2230.7274 0 1275200 -2230.7274 -2230.7274 6.1216467 8.8890359 -3.6118614 13.087766 -2230.7274 0 1275300 -2230.7274 -2230.7274 -3.5701916 -3.4950653 -0.98404065 -6.231469 -2230.7274 0 1275400 -2230.7274 -2230.7274 0.11826331 0.17490581 -0.057339052 0.23722317 -2230.7274 0 1275500 -2230.7274 -2230.7274 -0.16574284 -0.47858265 -0.273131 0.25448512 -2230.7274 0 1275600 -2230.7274 -2230.7274 0.22195203 0.10596145 0.36691566 0.19297897 -2230.7274 0 1275700 -2230.7274 -2230.7274 0.024979518 0.043140204 -0.017432332 0.049230681 -2230.7274 0 1275800 -2230.7274 -2230.7274 0.016673826 0.0026756664 -0.026868168 0.074213979 -2230.7274 0 1275857 -2230.7274 -2230.7274 -0.042318493 0.0024718412 -0.046333792 -0.083093527 -2230.7274 0 Loop time of 3.3754 on 1 procs for 956 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 = -2230.710662 -2230.72740833 -2230.72740833 Force two-norm initial, final = 9.1469 0.000362297 Force max component initial, final = 6.84934 0.000273786 Final line search alpha, max atom move = 1 0.000273786 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1218 | 2.1218 | 2.1218 | 0.0 | 62.86 Neigh | 0.82527 | 0.82527 | 0.82527 | 0.0 | 24.45 Comm | 0.1417 | 0.1417 | 0.1417 | 0.0 | 4.20 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.03 Other | | 0.2853 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 384 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275857 -2229.8786 -2229.8786 1239.2396 -1175.1536 1311.8555 3581.0168 -2229.8786 0 1275900 -2229.9218 -2229.9218 -15.396306 82.11226 -30.757652 -97.543525 -2229.9218 0 1276000 -2229.925 -2229.925 -0.52605537 7.7863272 -3.3327551 -6.0317382 -2229.925 0 1276100 -2229.9251 -2229.9251 -9.2204206 -9.2947819 0.65238546 -19.018865 -2229.9251 0 1276200 -2229.9251 -2229.9251 -0.36784483 -0.4358972 -0.55904399 -0.1085933 -2229.9251 0 1276300 -2229.9251 -2229.9251 -0.25135167 -0.13255668 -0.25719113 -0.36430719 -2229.9251 0 1276400 -2229.9251 -2229.9251 0.0053689091 -0.0062979509 0.0042936293 0.018111049 -2229.9251 0 1276500 -2229.9251 -2229.9251 -0.079737316 -0.12752388 -0.049649617 -0.062038454 -2229.9251 0 1276600 -2229.9251 -2229.9251 0.0055422298 0.0053109771 0.0051112207 0.0062044917 -2229.9251 0 1276700 -2229.9251 -2229.9251 -0.0044091444 -0.0084902621 0.00053618457 -0.0052733557 -2229.9251 0 1276800 -2229.9251 -2229.9251 -0.0018868523 -0.00071173745 -0.0021379915 -0.0028108279 -2229.9251 0 1276900 -2229.9251 -2229.9251 -0.00023640034 -0.00040851006 -0.00045998794 0.00015929699 -2229.9251 0 1276970 -2229.9251 -2229.9251 4.804112e-07 2.3168397e-07 6.9505701e-07 5.1449262e-07 -2229.9251 0 Loop time of 3.26905 on 1 procs for 1113 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 = -2229.87857158 -2229.92505919 -2229.92505919 Force two-norm initial, final = 13.3882 6.14616e-09 Force max component initial, final = 11.8013 2.29083e-09 Final line search alpha, max atom move = 1 2.29083e-09 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2965 | 2.2965 | 2.2965 | 0.0 | 70.25 Neigh | 0.55314 | 0.55314 | 0.55314 | 0.0 | 16.92 Comm | 0.14159 | 0.14159 | 0.14159 | 0.0 | 4.33 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.04 Other | | 0.2762 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 288 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276970 -2228.9205 -2228.9205 1505.5848 -1070.2445 1258.6453 4328.3537 -2228.9205 0 1277000 -2228.9775 -2228.9775 294.17875 876.76761 73.678482 -67.909846 -2228.9775 0 1277100 -2228.9843 -2228.9843 -10.12597 -18.759917 0.39750657 -12.015499 -2228.9843 0 1277200 -2228.9845 -2228.9845 6.5769999 1.6103329 12.433317 5.6873495 -2228.9845 0 1277300 -2228.9845 -2228.9845 3.2797002 -0.2364982 3.3115686 6.7640302 -2228.9845 0 1277400 -2228.9845 -2228.9845 -2.3778126 11.51529 -38.250011 19.601284 -2228.9845 0 1277500 -2228.9845 -2228.9845 0.071421025 0.12008412 0.034225723 0.05995323 -2228.9845 0 1277600 -2228.9845 -2228.9845 0.0073378514 0.034234789 0.017044352 -0.029265587 -2228.9845 0 1277679 -2228.9845 -2228.9845 0.0022940739 -0.0012015529 0.006745907 0.0013378675 -2228.9845 0 Loop time of 1.74608 on 1 procs for 709 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 = -2228.92048018 -2228.98453488 -2228.98453488 Force two-norm initial, final = 15.5586 3.46222e-05 Force max component initial, final = 14.2676 2.22409e-05 Final line search alpha, max atom move = 1 2.22409e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.122 | 1.122 | 1.122 | 0.0 | 64.26 Neigh | 0.43836 | 0.43836 | 0.43836 | 0.0 | 25.11 Comm | 0.063346 | 0.063346 | 0.063346 | 0.0 | 3.63 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.05 Other | | 0.1213 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48362 ave 48362 max 48362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48362 Ave neighs/atom = 416.914 Neighbor list builds = 352 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277679 -2227.9833 -2227.9833 1540.0493 -898.61522 1099.2823 4419.4807 -2227.9833 0 1277700 -2228.0393 -2228.0393 184.26587 261.50003 55.805765 235.49183 -2228.0393 0 1277800 -2228.0476 -2228.0476 -55.889041 -61.566275 -74.17866 -31.922189 -2228.0476 0 1277900 -2228.0477 -2228.0477 -0.43709839 -9.179613 6.1445083 1.7238095 -2228.0477 0 1278000 -2228.0478 -2228.0478 5.9074038 3.7737366 6.5753927 7.3730821 -2228.0478 0 1278100 -2228.0478 -2228.0478 0.24660765 0.072829228 0.028834069 0.63815966 -2228.0478 0 1278200 -2228.0478 -2228.0478 0.063258516 0.088178953 0.058240686 0.043355909 -2228.0478 0 1278300 -2228.0478 -2228.0478 -0.028182806 -0.076807377 0.0064444555 -0.014185496 -2228.0478 0 1278400 -2228.0478 -2228.0478 -0.029584478 -0.098007838 0.045455466 -0.036201061 -2228.0478 0 1278500 -2228.0478 -2228.0478 -0.0015977078 -0.0084848397 -0.0094454857 0.013137202 -2228.0478 0 1278600 -2228.0478 -2228.0478 -0.00015218915 -0.00016512721 -3.0048801e-05 -0.00026139143 -2228.0478 0 1278700 -2228.0478 -2228.0478 -3.5505528e-06 -3.4248615e-05 2.6407624e-05 -2.8106678e-06 -2228.0478 0 1278800 -2228.0478 -2228.0478 -4.55575e-07 -1.5144198e-06 -1.841686e-06 1.9893808e-06 -2228.0478 0 1278875 -2228.0478 -2228.0478 1.5070312e-07 1.0074711e-07 1.5471484e-07 1.966474e-07 -2228.0478 0 Loop time of 3.17914 on 1 procs for 1196 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 = -2227.98325834 -2228.04775936 -2228.04775936 Force two-norm initial, final = 15.5926 8.90181e-10 Force max component initial, final = 14.5723 6.48369e-10 Final line search alpha, max atom move = 1 6.48369e-10 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2822 | 2.2822 | 2.2822 | 0.0 | 71.79 Neigh | 0.39289 | 0.39289 | 0.39289 | 0.0 | 12.36 Comm | 0.16649 | 0.16649 | 0.16649 | 0.0 | 5.24 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.04 Other | | 0.3359 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 Neighbor list builds = 350 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278875 -2227.153 -2227.153 1361.1716 -762.42926 913.76619 3932.1779 -2227.153 0 1278900 -2227.2 -2227.2 -132.59145 660.46435 -56.795832 -1001.4429 -2227.2 0 1279000 -2227.2045 -2227.2045 -39.706771 -46.037336 44.675832 -117.75881 -2227.2045 0 1279100 -2227.205 -2227.205 -24.598234 -26.578657 -9.3536105 -37.862434 -2227.205 0 1279200 -2227.205 -2227.205 1.6997269 0.74712408 4.1204675 0.231589 -2227.205 0 1279300 -2227.205 -2227.205 0.055353509 0.0075685319 -0.059946772 0.21843877 -2227.205 0 1279359 -2227.205 -2227.205 0.039621407 0.06057408 -0.018249536 0.076539678 -2227.205 0 Loop time of 1.3049 on 1 procs for 484 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 = -2227.15301872 -2227.20499317 -2227.20499317 Force two-norm initial, final = 13.811 0.000377093 Force max component initial, final = 12.9695 0.000252441 Final line search alpha, max atom move = 1 0.000252441 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70898 | 0.70898 | 0.70898 | 0.0 | 54.33 Neigh | 0.44867 | 0.44867 | 0.44867 | 0.0 | 34.38 Comm | 0.048873 | 0.048873 | 0.048873 | 0.0 | 3.75 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.04 Other | | 0.09768 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48315 ave 48315 max 48315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48315 Ave neighs/atom = 416.509 Neighbor list builds = 330 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279359 -2226.4704 -2226.4704 1148.5048 -578.87201 731.6005 3292.7858 -2226.4704 0 1279400 -2226.5043 -2226.5043 -26.35906 7.578957 -42.032564 -44.623573 -2226.5043 0 1279500 -2226.5065 -2226.5065 19.125675 86.430645 18.867317 -47.920936 -2226.5065 0 1279600 -2226.5065 -2226.5065 0.25164215 0.307398 0.32754117 0.11998728 -2226.5065 0 1279700 -2226.5065 -2226.5065 0.8885272 -0.17727372 0.83229339 2.0105619 -2226.5065 0 1279800 -2226.5065 -2226.5065 0.10904977 0.13703796 0.072700898 0.11741045 -2226.5065 0 1279900 -2226.5065 -2226.5065 -0.013894461 -0.030897461 -0.011663811 0.00087788824 -2226.5065 0 1280000 -2226.5065 -2226.5065 -0.014553121 -0.0032898854 -0.032525166 -0.007844313 -2226.5065 0 1280100 -2226.5065 -2226.5065 0.0013383542 -0.0045119633 0.011340088 -0.0028130621 -2226.5065 0 1280191 -2226.5065 -2226.5065 -1.1492777e-05 -1.4625783e-05 -5.4774509e-06 -1.4375098e-05 -2226.5065 0 Loop time of 2.25538 on 1 procs for 832 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 = -2226.4703909 -2226.50652451 -2226.50652451 Force two-norm initial, final = 11.5043 8.43127e-08 Force max component initial, final = 10.8636 4.82678e-08 Final line search alpha, max atom move = 1 4.82678e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.576 | 1.576 | 1.576 | 0.0 | 69.88 Neigh | 0.43353 | 0.43353 | 0.43353 | 0.0 | 19.22 Comm | 0.081985 | 0.081985 | 0.081985 | 0.0 | 3.64 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.04 Other | | 0.1627 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 256 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280191 -2225.9588 -2225.9588 872.33967 -424.80418 540.98419 2500.839 -2225.9588 0 1280200 -2225.973 -2225.973 152.45105 394.24906 105.04404 -41.939937 -2225.973 0 1280300 -2225.9796 -2225.9796 19.066918 5.6945011 34.761224 16.745028 -2225.9796 0 1280400 -2225.9797 -2225.9797 -3.7141841 6.2461217 -5.0651694 -12.323505 -2225.9797 0 1280500 -2225.9797 -2225.9797 5.1049993 14.703647 5.6405289 -5.0291785 -2225.9797 0 1280600 -2225.9797 -2225.9797 -0.11493283 -0.049812567 -0.031115878 -0.26387004 -2225.9797 0 1280700 -2225.9797 -2225.9797 0.2666374 0.13821883 0.07455166 0.58714172 -2225.9797 0 1280800 -2225.9797 -2225.9797 0.088081671 0.1009954 -0.034615906 0.19786552 -2225.9797 0 1280900 -2225.9797 -2225.9797 0.012169383 -0.048597261 0.20831888 -0.12321347 -2225.9797 0 1281000 -2225.9797 -2225.9797 -0.0047588864 -0.0099831915 -8.3913825e-05 -0.0042095538 -2225.9797 0 1281100 -2225.9797 -2225.9797 -2.8319908e-06 9.743735e-06 -7.5787343e-05 5.7547636e-05 -2225.9797 0 1281200 -2225.9797 -2225.9797 4.5127923e-07 4.1927219e-06 4.6756265e-06 -7.5145107e-06 -2225.9797 0 1281275 -2225.9797 -2225.9797 6.0460342e-09 -4.1157826e-08 2.4386549e-08 3.4909379e-08 -2225.9797 0 Loop time of 2.67676 on 1 procs for 1084 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 = -2225.95884915 -2225.97969711 -2225.97969711 Force two-norm initial, final = 8.71739 2.33474e-10 Force max component initial, final = 8.25276 1.35851e-10 Final line search alpha, max atom move = 1 1.35851e-10 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7818 | 1.7818 | 1.7818 | 0.0 | 66.57 Neigh | 0.52846 | 0.52846 | 0.52846 | 0.0 | 19.74 Comm | 0.14723 | 0.14723 | 0.14723 | 0.0 | 5.50 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.05 Other | | 0.2177 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 314 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281275 -2225.6279 -2225.6279 538.05271 -314.91409 329.07047 1600.0017 -2225.6279 0 1281300 -2225.6359 -2225.6359 58.586655 43.256912 111.87261 20.630446 -2225.6359 0 1281400 -2225.6367 -2225.6367 -3.5964837 -4.3238671 -4.0582757 -2.4073083 -2225.6367 0 1281500 -2225.6367 -2225.6367 1.0807306 1.002188 1.6263049 0.61369889 -2225.6367 0 1281600 -2225.6367 -2225.6367 0.75517607 5.3150467 -2.4916348 -0.55788369 -2225.6367 0 1281700 -2225.6367 -2225.6367 -0.039377644 -0.08369465 -0.021877588 -0.012560693 -2225.6367 0 1281800 -2225.6367 -2225.6367 -0.015697285 -0.053312136 0.0094891151 -0.0032688345 -2225.6367 0 1281891 -2225.6367 -2225.6367 -0.00062753419 0.015755334 -0.034827328 0.017189391 -2225.6367 0 Loop time of 1.98606 on 1 procs for 616 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 = -2225.6279364 -2225.63669297 -2225.63669297 Force two-norm initial, final = 5.59322 0.000139857 Force max component initial, final = 5.28099 0.000114964 Final line search alpha, max atom move = 1 0.000114964 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3719 | 1.3719 | 1.3719 | 0.0 | 69.08 Neigh | 0.33974 | 0.33974 | 0.33974 | 0.0 | 17.11 Comm | 0.079995 | 0.079995 | 0.079995 | 0.0 | 4.03 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.04 Other | | 0.1935 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 244 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281891 -2225.4813 -2225.4813 253.58602 -115.40522 149.06859 727.09471 -2225.4813 0 1281900 -2225.4825 -2225.4825 33.988125 96.357464 32.076956 -26.470044 -2225.4825 0 1282000 -2225.4831 -2225.4831 -7.0782674 -4.9467312 2.9555308 -19.243602 -2225.4831 0 1282100 -2225.4831 -2225.4831 -1.678941 1.9335801 -4.9334316 -2.0369716 -2225.4831 0 1282200 -2225.4831 -2225.4831 -0.081575733 -0.42124461 0.020395029 0.15612238 -2225.4831 0 1282300 -2225.4831 -2225.4831 0.029791683 -0.56921013 0.096968625 0.56161656 -2225.4831 0 1282400 -2225.4831 -2225.4831 -0.013933093 0.041995565 -0.063268575 -0.020526267 -2225.4831 0 1282500 -2225.4831 -2225.4831 0.0074616868 -0.0065868149 0.020940542 0.0080313327 -2225.4831 0 1282600 -2225.4831 -2225.4831 0.011708007 0.028906599 -0.0028796261 0.0090970471 -2225.4831 0 1282700 -2225.4831 -2225.4831 -0.00058578567 -0.0033561824 0.0030032853 -0.0014044599 -2225.4831 0 1282770 -2225.4831 -2225.4831 -6.2240774e-05 -3.1240864e-05 -9.3157881e-05 -6.2323577e-05 -2225.4831 0 Loop time of 2.23327 on 1 procs for 879 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 = -2225.48127461 -2225.48308888 -2225.48308888 Force two-norm initial, final = 2.52533 4.29136e-07 Force max component initial, final = 2.40015 3.07531e-07 Final line search alpha, max atom move = 1 3.07531e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6732 | 1.6732 | 1.6732 | 0.0 | 74.92 Neigh | 0.25642 | 0.25642 | 0.25642 | 0.0 | 11.48 Comm | 0.070132 | 0.070132 | 0.070132 | 0.0 | 3.14 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.05 Other | | 0.2323 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 182 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282770 -2225.5188 -2225.5188 -54.198473 26.922401 -31.385122 -158.1327 -2225.5188 0 1282800 -2225.5189 -2225.5189 3.3693823 11.521995 -11.161911 9.7480628 -2225.5189 0 1282900 -2225.5189 -2225.5189 -1.1155997 -2.8334866 0.62538356 -1.1386962 -2225.5189 0 1283000 -2225.5189 -2225.5189 -0.0084197951 -0.35728331 0.04583425 0.28618968 -2225.5189 0 1283100 -2225.5189 -2225.5189 0.30379647 0.02523143 0.66319721 0.22296078 -2225.5189 0 1283200 -2225.5189 -2225.5189 -0.018743686 0.048778598 -0.054909564 -0.050100093 -2225.5189 0 1283209 -2225.5189 -2225.5189 0.015513727 0.012256867 0.07755153 -0.043267218 -2225.5189 0 Loop time of 1.64612 on 1 procs for 439 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 = -2225.51881245 -2225.51889769 -2225.51889769 Force two-norm initial, final = 0.549169 0.000312877 Force max component initial, final = 0.522027 0.00025601 Final line search alpha, max atom move = 1 0.00025601 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0558 | 1.0558 | 1.0558 | 0.0 | 64.14 Neigh | 0.35991 | 0.35991 | 0.35991 | 0.0 | 21.86 Comm | 0.074828 | 0.074828 | 0.074828 | 0.0 | 4.55 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.03 Other | | 0.1549 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48362 ave 48362 max 48362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48362 Ave neighs/atom = 416.914 Neighbor list builds = 134 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283209 -2225.7413 -2225.7413 -359.68793 169.00132 -212.26765 -1035.7975 -2225.7413 0 1283300 -2225.7449 -2225.7449 -23.365174 49.490984 -77.498754 -42.087751 -2225.7449 0 1283400 -2225.745 -2225.745 0.96968509 4.3354288 -1.0238894 -0.40248406 -2225.745 0 1283500 -2225.745 -2225.745 1.4860897 0.82107254 2.163202 1.4739946 -2225.745 0 1283600 -2225.745 -2225.745 0.042366022 0.27818969 -0.065455475 -0.085636143 -2225.745 0 1283700 -2225.745 -2225.745 -0.49360655 0.10863002 -0.90540423 -0.68404545 -2225.745 0 1283775 -2225.745 -2225.745 0.045834773 0.15089063 -0.049978877 0.036592569 -2225.745 0 Loop time of 2.31712 on 1 procs for 566 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 = -2225.7412734 -2225.74496705 -2225.74496705 Force two-norm initial, final = 3.59709 0.00055971 Force max component initial, final = 3.41933 0.000498066 Final line search alpha, max atom move = 1 0.000498066 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4169 | 1.4169 | 1.4169 | 0.0 | 61.15 Neigh | 0.56359 | 0.56359 | 0.56359 | 0.0 | 24.32 Comm | 0.11608 | 0.11608 | 0.11608 | 0.0 | 5.01 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.03 Other | | 0.2197 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 288 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283775 -2226.1474 -2226.1474 -597.50514 347.65832 -343.90216 -1796.2716 -2226.1474 0 1283800 -2226.1581 -2226.1581 -31.477123 89.806606 -195.55163 11.313659 -2226.1581 0 1283900 -2226.1593 -2226.1593 11.1428 36.129498 12.376829 -15.077928 -2226.1593 0 1284000 -2226.1593 -2226.1593 6.5103481 -2.5721259 9.0875135 13.015657 -2226.1593 0 1284100 -2226.1593 -2226.1593 1.0636301 -2.4818055 6.2648272 -0.59213138 -2226.1593 0 1284200 -2226.1593 -2226.1593 0.74372912 0.5047858 0.97497388 0.75142768 -2226.1593 0 1284300 -2226.1593 -2226.1593 0.18979105 0.11894244 0.069315134 0.38111556 -2226.1593 0 1284400 -2226.1593 -2226.1593 0.59917993 0.83689296 0.14342091 0.81722592 -2226.1593 0 1284500 -2226.1593 -2226.1593 0.35801572 0.31937603 0.19409635 0.56057476 -2226.1593 0 1284600 -2226.1593 -2226.1593 0.029213543 0.0056429051 0.14967032 -0.0676726 -2226.1593 0 1284629 -2226.1593 -2226.1593 0.015185443 0.0077657261 0.024400075 0.013390528 -2226.1593 0 Loop time of 2.63956 on 1 procs for 854 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.14738032 -2226.15929951 -2226.15929951 Force two-norm initial, final = 6.26144 0.000126477 Force max component initial, final = 5.92928 8.05317e-05 Final line search alpha, max atom move = 1 8.05317e-05 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8076 | 1.8076 | 1.8076 | 0.0 | 68.48 Neigh | 0.4758 | 0.4758 | 0.4758 | 0.0 | 18.03 Comm | 0.10977 | 0.10977 | 0.10977 | 0.0 | 4.16 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.04 Other | | 0.2451 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 284 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284629 -2226.7295 -2226.7295 -889.97261 453.23434 -547.97368 -2575.1785 -2226.7295 0 1284700 -2226.753 -2226.753 57.193882 13.712804 203.33513 -45.466282 -2226.753 0 1284800 -2226.754 -2226.754 -90.89186 -71.731359 -92.860238 -108.08398 -2226.754 0 1284900 -2226.7541 -2226.7541 -1.2028627 1.3917618 -1.4758799 -3.5244699 -2226.7541 0 1285000 -2226.7541 -2226.7541 -0.63322108 0.053990359 -0.211545 -1.7421086 -2226.7541 0 1285100 -2226.7541 -2226.7541 1.2684989 1.1589036 2.5974777 0.049115284 -2226.7541 0 1285200 -2226.7541 -2226.7541 0.027760291 -0.021312247 0.071852393 0.032740727 -2226.7541 0 1285300 -2226.7541 -2226.7541 -0.0055651963 -0.042822037 0.039248971 -0.013122522 -2226.7541 0 1285314 -2226.7541 -2226.7541 0.13473533 0.21644176 0.041881075 0.14588315 -2226.7541 0 Loop time of 2.82188 on 1 procs for 685 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 = -2226.72952365 -2226.75406119 -2226.75406119 Force two-norm initial, final = 8.98079 0.000879678 Force max component initial, final = 8.49919 0.000714171 Final line search alpha, max atom move = 1 0.000714171 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6413 | 1.6413 | 1.6413 | 0.0 | 58.16 Neigh | 0.83258 | 0.83258 | 0.83258 | 0.0 | 29.50 Comm | 0.099427 | 0.099427 | 0.099427 | 0.0 | 3.52 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.03 Other | | 0.2475 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48472 ave 48472 max 48472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48472 Ave neighs/atom = 417.862 Neighbor list builds = 374 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285314 -2227.4727 -2227.4727 -1120.5959 590.67089 -723.65171 -3228.807 -2227.4727 0 1285400 -2227.5111 -2227.5111 -111.80877 -46.142116 -25.345547 -263.93866 -2227.5111 0 1285500 -2227.5119 -2227.5119 -14.133606 -31.169401 22.288153 -33.519571 -2227.5119 0 1285600 -2227.5119 -2227.5119 -1.361073 -0.28785969 -2.0838568 -1.7115024 -2227.5119 0 1285700 -2227.5119 -2227.5119 0.17473915 0.043983032 0.12182349 0.35841094 -2227.5119 0 1285800 -2227.5119 -2227.5119 0.41050957 0.90449873 0.29762503 0.02940494 -2227.5119 0 1285900 -2227.5119 -2227.5119 -0.1722209 0.9128909 -0.32173449 -1.1078191 -2227.5119 0 1286000 -2227.5119 -2227.5119 0.046553624 0.24639609 -0.074697824 -0.032037399 -2227.5119 0 1286100 -2227.5119 -2227.5119 0.01227184 -0.012582721 0.039918668 0.0094795747 -2227.5119 0 1286150 -2227.5119 -2227.5119 0.01584177 0.0091580475 0.016361856 0.022005407 -2227.5119 0 Loop time of 2.76123 on 1 procs for 836 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 = -2227.47266569 -2227.51194999 -2227.51194999 Force two-norm initial, final = 11.297 9.5863e-05 Force max component initial, final = 10.6543 7.26145e-05 Final line search alpha, max atom move = 1 7.26145e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7704 | 1.7704 | 1.7704 | 0.0 | 64.12 Neigh | 0.62514 | 0.62514 | 0.62514 | 0.0 | 22.64 Comm | 0.12315 | 0.12315 | 0.12315 | 0.0 | 4.46 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.03 Other | | 0.2413 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 388 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286150 -2228.3468 -2228.3468 -1284.4859 701.19212 -882.20539 -3672.4445 -2228.3468 0 1286200 -2228.3978 -2228.3978 -73.800238 -105.02668 -163.58041 47.206376 -2228.3978 0 1286300 -2228.3998 -2228.3998 -5.6922657 -7.0572607 3.35128 -13.370816 -2228.3998 0 1286400 -2228.3999 -2228.3999 -2.5227155 -2.212261 -2.1082929 -3.2475926 -2228.3999 0 1286500 -2228.3999 -2228.3999 4.9551954 8.9821544 3.4410795 2.4423523 -2228.3999 0 1286600 -2228.3999 -2228.3999 0.47013677 0.62219075 0.89591637 -0.10769682 -2228.3999 0 1286700 -2228.3999 -2228.3999 0.090791621 0.98352799 -0.1945823 -0.51657083 -2228.3999 0 1286800 -2228.3999 -2228.3999 0.082488203 0.24573536 0.16641362 -0.16468437 -2228.3999 0 1286900 -2228.3999 -2228.3999 0.00035498193 -0.0058023173 0.0023239684 0.0045432947 -2228.3999 0 1287000 -2228.3999 -2228.3999 0.00017031275 0.00055653506 0.00063481873 -0.00068041555 -2228.3999 0 1287010 -2228.3999 -2228.3999 0.00015956502 -0.00018718851 0.00015981294 0.00050607065 -2228.3999 0 Loop time of 1.87064 on 1 procs for 860 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 = -2228.34679248 -2228.39991353 -2228.39991353 Force two-norm initial, final = 12.914 5.24192e-06 Force max component initial, final = 12.115 1.66955e-06 Final line search alpha, max atom move = 1 1.66955e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1929 | 1.1929 | 1.1929 | 0.0 | 63.77 Neigh | 0.42623 | 0.42623 | 0.42623 | 0.0 | 22.79 Comm | 0.08296 | 0.08296 | 0.08296 | 0.0 | 4.43 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.05 Other | | 0.1673 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 352 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287010 -2229.2948 -2229.2948 -1361.6268 852.42491 -1017.2222 -3920.0832 -2229.2948 0 1287100 -2229.3539 -2229.3539 -167.4549 -210.33465 -742.81102 450.78096 -2229.3539 0 1287200 -2229.3554 -2229.3554 -1.123096 -1.7192401 1.5920366 -3.2420846 -2229.3554 0 1287300 -2229.3555 -2229.3555 -0.31192512 -2.0437712 -3.4526213 4.5606171 -2229.3555 0 1287400 -2229.3555 -2229.3555 0.29353362 1.1761038 -0.069555459 -0.22594753 -2229.3555 0 1287500 -2229.3555 -2229.3555 0.27168028 -0.9017288 1.1882399 0.52852975 -2229.3555 0 1287600 -2229.3555 -2229.3555 0.0035580194 0.083476964 -0.090647007 0.017844102 -2229.3555 0 1287700 -2229.3555 -2229.3555 0.019612783 0.032845067 0.041785251 -0.01579197 -2229.3555 0 1287800 -2229.3555 -2229.3555 0.0010704486 0.00056235486 0.00049435024 0.0021546407 -2229.3555 0 1287884 -2229.3555 -2229.3555 0.0061844575 0.0059480674 0.010833431 0.0017718744 -2229.3555 0 Loop time of 2.62691 on 1 procs for 874 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 = -2229.29482824 -2229.35546244 -2229.35546244 Force two-norm initial, final = 13.9043 7.45786e-05 Force max component initial, final = 12.9282 3.57199e-05 Final line search alpha, max atom move = 1 3.57199e-05 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8156 | 1.8156 | 1.8156 | 0.0 | 69.12 Neigh | 0.46005 | 0.46005 | 0.46005 | 0.0 | 17.51 Comm | 0.098589 | 0.098589 | 0.098589 | 0.0 | 3.75 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.04 Other | | 0.2514 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 354 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287884 -2230.2138 -2230.2138 -1262.8724 1000.904 -1124.7949 -3664.7263 -2230.2138 0 1287900 -2230.2591 -2230.2591 -217.65201 284.91286 -457.21313 -480.65576 -2230.2591 0 1288000 -2230.2685 -2230.2685 25.692239 18.485528 -6.6425877 65.233777 -2230.2685 0 1288100 -2230.2689 -2230.2689 -15.347095 -20.641635 -58.216851 32.8172 -2230.2689 0 1288200 -2230.2689 -2230.2689 6.530111 9.6556601 6.9490793 2.9855935 -2230.2689 0 1288300 -2230.2689 -2230.2689 -0.48535354 -0.32650908 -0.5404813 -0.58907026 -2230.2689 0 1288400 -2230.2689 -2230.2689 -0.030262002 0.026738068 0.15127253 -0.26879661 -2230.2689 0 1288500 -2230.2689 -2230.2689 -0.013635805 0.073661139 0.0037955322 -0.11836409 -2230.2689 0 1288600 -2230.2689 -2230.2689 0.05550102 0.058852695 0.05342065 0.054229716 -2230.2689 0 1288700 -2230.2689 -2230.2689 -0.028621021 -0.014277154 -0.077507824 0.0059219128 -2230.2689 0 1288800 -2230.2689 -2230.2689 0.01045997 0.037907438 -0.042572354 0.036044827 -2230.2689 0 1288900 -2230.2689 -2230.2689 0.0097992527 -0.035263478 0.027973608 0.036687628 -2230.2689 0 1289000 -2230.2689 -2230.2689 -0.050083444 0.027503106 -0.076089167 -0.10166427 -2230.2689 0 1289100 -2230.2689 -2230.2689 0.0011515067 0.00034611394 0.0012443266 0.0018640796 -2230.2689 0 1289200 -2230.2689 -2230.2689 0.00033684538 0.00049902835 -0.00061631542 0.0011278232 -2230.2689 0 1289300 -2230.2689 -2230.2689 3.4219422e-05 4.8429182e-05 1.9430255e-05 3.4798828e-05 -2230.2689 0 1289400 -2230.2689 -2230.2689 9.4564786e-08 1.2339189e-07 1.2764214e-07 3.2660324e-08 -2230.2689 0 1289445 -2230.2689 -2230.2689 -1.0138615e-07 -1.3152687e-07 -8.3161535e-08 -8.9470038e-08 -2230.2689 0 Loop time of 4.74067 on 1 procs for 1561 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.21376083 -2230.26891882 -2230.26891882 Force two-norm initial, final = 13.3063 6.91329e-10 Force max component initial, final = 12.0823 4.33437e-10 Final line search alpha, max atom move = 1 4.33437e-10 Iterations, force evaluations = 1561 3122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4296 | 3.4296 | 3.4296 | 0.0 | 72.34 Neigh | 0.64694 | 0.64694 | 0.64694 | 0.0 | 13.65 Comm | 0.22345 | 0.22345 | 0.22345 | 0.0 | 4.71 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.01 Modify | 0.0018892 | 0.0018892 | 0.0018892 | 0.0 | 0.04 Other | | 0.4384 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 Neighbor list builds = 349 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289445 -2230.9451 -2230.9451 -1006.4105 1082.4728 -1192.467 -2909.2371 -2230.9451 0 1289500 -2230.9779 -2230.9779 30.066711 42.166113 35.140154 12.893866 -2230.9779 0 1289600 -2230.9793 -2230.9793 -5.0342729 -28.178009 -4.3758716 17.451062 -2230.9793 0 1289700 -2230.9793 -2230.9793 -1.5335338 -1.4230943 -5.3328213 2.1553142 -2230.9793 0 1289800 -2230.9793 -2230.9793 -0.11993334 0.54003707 0.20413531 -1.1039724 -2230.9793 0 1289900 -2230.9793 -2230.9793 0.55461646 1.4826899 0.11811315 0.063046312 -2230.9793 0 1290000 -2230.9793 -2230.9793 0.18067154 -0.43157138 0.52539518 0.44819082 -2230.9793 0 1290100 -2230.9793 -2230.9793 0.081398626 0.54945395 -0.41541369 0.11015562 -2230.9793 0 1290200 -2230.9793 -2230.9793 0.46864605 0.28378589 0.68138051 0.44077176 -2230.9793 0 1290300 -2230.9793 -2230.9793 0.056479372 0.10706773 0.024428061 0.037942322 -2230.9793 0 1290400 -2230.9793 -2230.9793 0.016504303 0.014754587 0.018124445 0.016633879 -2230.9793 0 1290444 -2230.9793 -2230.9793 0.0070226012 0.0060709423 0.0086661001 0.0063307614 -2230.9793 0 Loop time of 2.6536 on 1 procs for 999 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 = -2230.94510133 -2230.97932149 -2230.97932149 Force two-norm initial, final = 11.1417 0.000145576 Force max component initial, final = 9.58889 2.85617e-05 Final line search alpha, max atom move = 1 2.85617e-05 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8407 | 1.8407 | 1.8407 | 0.0 | 69.37 Neigh | 0.51129 | 0.51129 | 0.51129 | 0.0 | 19.27 Comm | 0.10035 | 0.10035 | 0.10035 | 0.0 | 3.78 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.04 Other | | 0.2 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 354 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290444 -2231.2826 -2231.2826 -434.93908 1164.6346 -1146.1288 -1323.3231 -2231.2826 0 1290500 -2231.2898 -2231.2898 -1.8294594 -3.8795276 15.331347 -16.940198 -2231.2898 0 1290600 -2231.2901 -2231.2901 0.7532777 0.19509789 0.46575394 1.5989813 -2231.2901 0 1290700 -2231.2901 -2231.2901 -0.92241444 -1.4373614 -0.27915194 -1.05073 -2231.2901 0 1290800 -2231.2901 -2231.2901 0.017518419 -0.044558193 -0.030146844 0.1272603 -2231.2901 0 1290873 -2231.2901 -2231.2901 -0.20663709 -0.16682057 -0.24818111 -0.20490958 -2231.2901 0 Loop time of 0.947786 on 1 procs for 429 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 = -2231.28255072 -2231.29009722 -2231.29009722 Force two-norm initial, final = 6.98947 0.00132287 Force max component initial, final = 4.36078 0.000817895 Final line search alpha, max atom move = 1 0.000817895 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63787 | 0.63787 | 0.63787 | 0.0 | 67.30 Neigh | 0.20778 | 0.20778 | 0.20778 | 0.0 | 21.92 Comm | 0.035029 | 0.035029 | 0.035029 | 0.0 | 3.70 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.05 Other | | 0.06657 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 216 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290873 -2231.0387 -2231.0387 390.44811 1154.349 -986.3459 1003.3412 -2231.0387 0 1290900 -2231.0425 -2231.0425 -67.109815 -94.493182 -329.0167 222.18044 -2231.0425 0 1291000 -2231.0428 -2231.0428 -14.281714 0.70792726 -5.0236152 -38.529455 -2231.0428 0 1291100 -2231.0429 -2231.0429 2.1585075 -12.84554 5.3300948 13.990967 -2231.0429 0 1291200 -2231.0429 -2231.0429 0.31307151 2.1478879 0.55887915 -1.7675525 -2231.0429 0 1291300 -2231.0429 -2231.0429 -1.1082599 -1.2933728 -2.8087677 0.77736058 -2231.0429 0 1291400 -2231.0429 -2231.0429 -0.25796546 -1.3145137 0.80749776 -0.26688045 -2231.0429 0 1291500 -2231.0429 -2231.0429 0.0069741332 0.026969134 -0.031835713 0.025788979 -2231.0429 0 1291600 -2231.0429 -2231.0429 0.12890847 0.11668038 0.19661072 0.073434308 -2231.0429 0 1291700 -2231.0429 -2231.0429 0.022317711 -0.01454762 0.028569618 0.052931136 -2231.0429 0 1291800 -2231.0429 -2231.0429 0.0073629404 0.028916061 0.024427676 -0.031254915 -2231.0429 0 1291900 -2231.0429 -2231.0429 0.0034775432 0.027568582 -0.00094678223 -0.01618917 -2231.0429 0 1292000 -2231.0429 -2231.0429 -0.0022099489 0.013748432 -0.025174537 0.0047962581 -2231.0429 0 1292100 -2231.0429 -2231.0429 1.4836013e-05 8.1036019e-06 3.0806992e-05 5.5974438e-06 -2231.0429 0 1292192 -2231.0429 -2231.0429 3.4245463e-08 2.9158286e-07 1.8498656e-07 -3.7383303e-07 -2231.0429 0 Loop time of 3.72914 on 1 procs for 1319 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.03866841 -2231.04286522 -2231.04286522 Force two-norm initial, final = 6.03704 1.83193e-09 Force max component initial, final = 3.80362 1.23178e-09 Final line search alpha, max atom move = 1 1.23178e-09 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5456 | 2.5456 | 2.5456 | 0.0 | 68.26 Neigh | 0.57356 | 0.57356 | 0.57356 | 0.0 | 15.38 Comm | 0.18253 | 0.18253 | 0.18253 | 0.0 | 4.89 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.04 Other | | 0.4258 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 298 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292192 -2230.1607 -2230.1607 1323.9836 1023.5645 -730.53179 3678.9181 -2230.1607 0 1292200 -2230.1933 -2230.1933 -168.64397 -114.63724 -152.25979 -239.03489 -2230.1933 0 1292300 -2230.2082 -2230.2082 5.336807 6.1279929 26.06156 -16.179132 -2230.2082 0 1292400 -2230.2085 -2230.2085 -7.8025867 -13.574879 -20.785889 10.953008 -2230.2085 0 1292500 -2230.2085 -2230.2085 -0.36985755 0.067139603 -1.3150312 0.13831891 -2230.2085 0 1292600 -2230.2085 -2230.2085 0.58886246 1.1015578 2.5971063 -1.9320766 -2230.2085 0 1292700 -2230.2085 -2230.2085 0.20140778 0.1510697 0.38628995 0.066863689 -2230.2085 0 1292730 -2230.2085 -2230.2085 0.19549947 0.37284456 0.079110175 0.13454369 -2230.2085 0 Loop time of 1.80804 on 1 procs for 538 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 = -2230.1606558 -2230.2084716 -2230.2084716 Force two-norm initial, final = 13.0633 0.00146164 Force max component initial, final = 12.1231 0.00122889 Final line search alpha, max atom move = 1 0.00122889 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97928 | 0.97928 | 0.97928 | 0.0 | 54.16 Neigh | 0.48414 | 0.48414 | 0.48414 | 0.0 | 26.78 Comm | 0.14354 | 0.14354 | 0.14354 | 0.0 | 7.94 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.03 Other | | 0.2003 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 290 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292730 -2228.7898 -2228.7898 2146.4781 804.61893 -438.17785 6072.9932 -2228.7898 0 1292800 -2228.9083 -2228.9083 -64.949096 154.15112 -137.77488 -211.22353 -2228.9083 0 1292900 -2228.9116 -2228.9116 -47.184442 -68.568246 -52.813721 -20.171359 -2228.9116 0 1293000 -2228.9117 -2228.9117 -24.786581 -13.039246 -52.053991 -9.2665072 -2228.9117 0 1293100 -2228.9117 -2228.9117 -0.992777 -1.7882893 1.2115276 -2.4015693 -2228.9117 0 1293200 -2228.9118 -2228.9118 -0.034814589 0.17284554 -0.11642731 -0.160862 -2228.9118 0 1293300 -2228.9118 -2228.9118 0.037469966 0.051284303 -0.0067620302 0.067887626 -2228.9118 0 1293400 -2228.9118 -2228.9118 -0.0040659457 -0.0012920843 -0.0055069986 -0.0053987541 -2228.9118 0 1293500 -2228.9118 -2228.9118 3.2848504e-05 0.00021537755 -2.3274797e-05 -9.3557237e-05 -2228.9118 0 1293567 -2228.9118 -2228.9118 -1.1927905e-06 -2.9953969e-05 -1.0116041e-05 3.6491639e-05 -2228.9118 0 Loop time of 2.14096 on 1 procs for 837 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 = -2228.78976896 -2228.91175065 -2228.91175065 Force two-norm initial, final = 20.668 1.68716e-07 Force max component initial, final = 20.0172 1.2027e-07 Final line search alpha, max atom move = 1 1.2027e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4205 | 1.4205 | 1.4205 | 0.0 | 66.35 Neigh | 0.45363 | 0.45363 | 0.45363 | 0.0 | 21.19 Comm | 0.076089 | 0.076089 | 0.076089 | 0.0 | 3.55 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.05 Other | | 0.1896 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 388 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293567 -2227.1727 -2227.1727 2623.6958 451.12151 -233.08374 7653.0498 -2227.1727 0 1293600 -2227.3407 -2227.3407 127.44912 -70.180955 223.50243 229.02588 -2227.3407 0 1293700 -2227.3555 -2227.3555 -46.944817 74.763192 -246.32472 30.727074 -2227.3555 0 1293800 -2227.3562 -2227.3562 4.790015 30.905697 -34.085493 17.549841 -2227.3562 0 1293900 -2227.3563 -2227.3563 3.1924401 -3.7832035 10.143955 3.2165689 -2227.3563 0 1294000 -2227.3563 -2227.3563 1.272965 0.59396235 1.6658911 1.5590417 -2227.3563 0 1294100 -2227.3563 -2227.3563 -0.026111812 -0.01776068 -0.11910327 0.058528511 -2227.3563 0 1294200 -2227.3563 -2227.3563 0.077009 0.07651795 0.097610533 0.056898516 -2227.3563 0 1294211 -2227.3563 -2227.3563 -0.010045726 -0.0096812842 -0.025659361 0.0052034663 -2227.3563 0 Loop time of 2.09754 on 1 procs for 644 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 = -2227.17268181 -2227.35627126 -2227.35627126 Force two-norm initial, final = 25.8148 0.000156204 Force max component initial, final = 25.2354 8.46512e-05 Final line search alpha, max atom move = 1 8.46512e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2366 | 1.2366 | 1.2366 | 0.0 | 58.95 Neigh | 0.5645 | 0.5645 | 0.5645 | 0.0 | 26.91 Comm | 0.085945 | 0.085945 | 0.085945 | 0.0 | 4.10 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.04 Other | | 0.2095 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 400 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294211 -2225.5225 -2225.5225 2781.9111 134.21534 -41.016196 8252.534 -2225.5225 0 1294300 -2225.7264 -2225.7264 -53.606932 -18.524152 -76.609293 -65.687352 -2225.7264 0 1294400 -2225.7306 -2225.7306 -15.761325 -35.489817 0.57860894 -12.372768 -2225.7306 0 1294500 -2225.7306 -2225.7306 3.3607192 15.627383 1.0306709 -6.5758962 -2225.7306 0 1294600 -2225.7306 -2225.7306 0.28573497 0.47784044 0.07654476 0.3028197 -2225.7306 0 1294700 -2225.7306 -2225.7306 2.8299481 2.5908317 2.4714053 3.4276072 -2225.7306 0 1294800 -2225.7306 -2225.7306 -0.30746993 -0.3144727 -0.13863018 -0.4693069 -2225.7306 0 1294900 -2225.7306 -2225.7306 0.0023667689 0.00099185798 0.00062709193 0.0054813567 -2225.7306 0 1295000 -2225.7306 -2225.7306 0.0010402705 0.0017752856 0.0022478968 -0.00090237104 -2225.7306 0 1295079 -2225.7306 -2225.7306 -0.00052948641 -0.00089193767 -0.0002228968 -0.00047362476 -2225.7306 0 Loop time of 3.15841 on 1 procs for 868 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 = -2225.5224505 -2225.73063862 -2225.73063862 Force two-norm initial, final = 27.7861 3.46726e-06 Force max component initial, final = 27.2258 2.94456e-06 Final line search alpha, max atom move = 1 2.94456e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9025 | 1.9025 | 1.9025 | 0.0 | 60.24 Neigh | 0.89856 | 0.89856 | 0.89856 | 0.0 | 28.45 Comm | 0.11041 | 0.11041 | 0.11041 | 0.0 | 3.50 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.04 Other | | 0.2455 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 419 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295079 -2223.9667 -2223.9667 2713.531 -93.489571 57.757275 8176.3252 -2223.9667 0 1295100 -2224.1394 -2224.1394 -1277.7355 -1615.9806 -1644.6658 -572.5602 -2224.1394 0 1295200 -2224.1658 -2224.1658 57.499168 -159.79349 63.85666 268.43434 -2224.1658 0 1295300 -2224.1669 -2224.1669 -33.353324 31.202216 -78.917979 -52.34421 -2224.1669 0 1295400 -2224.1669 -2224.1669 2.4055248 1.0257679 3.9195228 2.2712839 -2224.1669 0 1295500 -2224.1669 -2224.1669 -5.7261352 0.986896 -10.928175 -7.2371266 -2224.1669 0 1295600 -2224.167 -2224.167 -0.69462761 -0.62858716 -1.2370315 -0.21826413 -2224.167 0 1295700 -2224.167 -2224.167 -1.6171781 1.1017073 -1.4626085 -4.4906331 -2224.167 0 1295719 -2224.167 -2224.167 0.022281704 0.030480819 0.0249281 0.011436194 -2224.167 0 Loop time of 2.78181 on 1 procs for 640 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.96670388 -2224.1669542 -2224.1669542 Force two-norm initial, final = 27.5264 0.000191535 Force max component initial, final = 26.9893 0.000100682 Final line search alpha, max atom move = 1 0.000100682 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6683 | 1.6683 | 1.6683 | 0.0 | 59.97 Neigh | 0.74372 | 0.74372 | 0.74372 | 0.0 | 26.74 Comm | 0.16435 | 0.16435 | 0.16435 | 0.0 | 5.91 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.03 Other | | 0.2045 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 442 Dangerous builds = 304 Displacing atoms ... WARNING: Using '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) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295719 -2222.5657 -2222.5657 2504.7477 -254.13371 110.37523 7658.0015 -2222.5657 0 1295800 -2222.7364 -2222.7364 -495.38864 -314.55951 -310.76506 -860.84134 -2222.7364 0 1295900 -2222.7392 -2222.7392 -15.227333 -7.4299133 -55.51743 17.265344 -2222.7392 0 1296000 -2222.7392 -2222.7392 -3.5811223 -6.8310957 -2.3769236 -1.5353477 -2222.7392 0 1296100 -2222.7393 -2222.7393 2.5503328 2.0747186 2.9988453 2.5774345 -2222.7393 0 1296200 -2222.7393 -2222.7393 0.3084597 0.56563522 0.41736941 -0.057625528 -2222.7393 0 1296300 -2222.7393 -2222.7393 0.089494009 -1.3527393 0.70701715 0.91420414 -2222.7393 0 1296400 -2222.7393 -2222.7393 -0.0055036942 0.023121422 -0.042256058 0.0026235532 -2222.7393 0 1296500 -2222.7393 -2222.7393 -0.036359318 -0.061876593 -0.059969342 0.012767981 -2222.7393 0 1296600 -2222.7393 -2222.7393 -0.0068507327 -0.0082354508 -0.0049222403 -0.0073945071 -2222.7393 0 1296700 -2222.7393 -2222.7393 -0.00053099649 -0.00011694686 -0.0040565843 0.0025805417 -2222.7393 0 1296800 -2222.7393 -2222.7393 0.018541368 0.013338657 0.014899327 0.027386118 -2222.7393 0 1296881 -2222.7393 -2222.7393 -0.002933144 0.00029968773 -0.0041467485 -0.0049523712 -2222.7393 0 Loop time of 3.11987 on 1 procs for 1162 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 = -2222.56570373 -2222.73926041 -2222.73926041 Force two-norm initial, final = 25.7913 2.20278e-05 Force max component initial, final = 25.2924 1.63559e-05 Final line search alpha, max atom move = 1 1.63559e-05 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9963 | 1.9963 | 1.9963 | 0.0 | 63.99 Neigh | 0.73392 | 0.73392 | 0.73392 | 0.0 | 23.52 Comm | 0.14407 | 0.14407 | 0.14407 | 0.0 | 4.62 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.04 Other | | 0.2439 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 402 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296881 -2223.1236 -2223.1236 -598.98646 -139.75835 197.57159 -1854.7726 -2223.1236 0 1296900 -2223.1342 -2223.1342 -5.5214717 -39.533838 25.754312 -2.7848896 -2223.1342 0 1297000 -2223.1359 -2223.1359 -25.316944 -2.2065335 27.079982 -100.82428 -2223.1359 0 1297100 -2223.136 -2223.136 -0.22769581 -0.092164512 -0.59039269 -0.00053024105 -2223.136 0 1297200 -2223.136 -2223.136 1.4944288 2.0698675 -3.1550348 5.5684537 -2223.136 0 1297300 -2223.136 -2223.136 0.24178327 0.22175879 0.25251905 0.25107198 -2223.136 0 1297400 -2223.136 -2223.136 -0.047622989 -0.068762568 -0.13172734 0.057620936 -2223.136 0 1297500 -2223.136 -2223.136 -0.021488507 -0.032734524 -0.037200787 0.0054697901 -2223.136 0 1297600 -2223.136 -2223.136 -0.068683121 -0.11798816 -0.062565792 -0.025495411 -2223.136 0 1297654 -2223.136 -2223.136 -0.0090998087 -0.044102775 -0.016783566 0.033586914 -2223.136 0 Loop time of 2.63903 on 1 procs for 773 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 = -2223.12356576 -2223.13598102 -2223.13598102 Force two-norm initial, final = 6.29749 0.000192883 Force max component initial, final = 6.12916 0.000145718 Final line search alpha, max atom move = 1 0.000145718 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7022 | 1.7022 | 1.7022 | 0.0 | 64.50 Neigh | 0.60275 | 0.60275 | 0.60275 | 0.0 | 22.84 Comm | 0.091177 | 0.091177 | 0.091177 | 0.0 | 3.45 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.03 Other | | 0.2419 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 278 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297654 -2221.7466 -2221.7466 2221.9054 -331.10992 169.29637 6827.5296 -2221.7466 0 1297700 -2221.8758 -2221.8758 -388.93578 -915.48133 -230.37726 -20.94875 -2221.8758 0 1297800 -2221.8832 -2221.8832 -77.756532 -9.6226083 -146.02186 -77.625129 -2221.8832 0 1297900 -2221.8835 -2221.8835 -0.1760252 2.0935734 6.0560986 -8.6777476 -2221.8835 0 1298000 -2221.8835 -2221.8835 -13.950559 -17.663587 -3.5671764 -20.620913 -2221.8835 0 1298100 -2221.8835 -2221.8835 0.23993387 -0.11600434 0.41161254 0.42419339 -2221.8835 0 1298200 -2221.8835 -2221.8835 -0.046317289 -0.058162393 -0.0085540354 -0.072235439 -2221.8835 0 1298300 -2221.8835 -2221.8835 -0.062067478 0.088683463 -0.062284843 -0.21260106 -2221.8835 0 1298400 -2221.8835 -2221.8835 0.0094818005 0.016265762 0.0077144809 0.004465159 -2221.8835 0 1298500 -2221.8835 -2221.8835 0.0036118973 0.0045763751 0.0071839213 -0.00092460442 -2221.8835 0 1298600 -2221.8835 -2221.8835 -0.00042870123 0.0015960039 0.0010251232 -0.0039072308 -2221.8835 0 1298700 -2221.8835 -2221.8835 -0.0018277729 0.00079518092 -0.010680502 0.0044020024 -2221.8835 0 1298708 -2221.8835 -2221.8835 0.00048793882 0.0037511573 0.00045345631 -0.0027407971 -2221.8835 0 Loop time of 3.43856 on 1 procs for 1054 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 = -2221.74656003 -2221.88347371 -2221.88347371 Force two-norm initial, final = 23.0073 1.64207e-05 Force max component initial, final = 22.5584 1.24009e-05 Final line search alpha, max atom move = 1 1.24009e-05 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3157 | 2.3157 | 2.3157 | 0.0 | 67.35 Neigh | 0.6424 | 0.6424 | 0.6424 | 0.0 | 18.68 Comm | 0.17326 | 0.17326 | 0.17326 | 0.0 | 5.04 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.03 Other | | 0.3058 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 338 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298708 -2220.7089 -2220.7089 1865.443 -411.5036 165.35459 5842.4781 -2220.7089 0 1298800 -2220.8108 -2220.8108 -32.035985 48.91201 -25.476682 -119.54328 -2220.8108 0 1298900 -2220.8113 -2220.8113 2.0756841 8.0072776 -5.8838733 4.103648 -2220.8113 0 1299000 -2220.8114 -2220.8114 -31.228115 -47.921732 -49.429075 3.6664633 -2220.8114 0 1299100 -2220.8114 -2220.8114 -1.2896623 -1.4195561 -6.3729192 3.9234885 -2220.8114 0 1299200 -2220.8114 -2220.8114 0.03392572 1.4050862 0.28169613 -1.5850052 -2220.8114 0 1299300 -2220.8114 -2220.8114 -0.89689936 -0.93705693 -1.7351711 -0.018470057 -2220.8114 0 1299400 -2220.8114 -2220.8114 -0.033646265 0.030824116 -0.10645924 -0.025303671 -2220.8114 0 1299500 -2220.8114 -2220.8114 -0.018840881 0.062324789 -0.019945848 -0.098901585 -2220.8114 0 1299600 -2220.8114 -2220.8114 0.011586087 0.013402944 0.0080687961 0.01328652 -2220.8114 0 1299679 -2220.8114 -2220.8114 -0.025086656 -0.020399619 -0.019175064 -0.035685285 -2220.8114 0 Loop time of 2.80067 on 1 procs for 971 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 = -2220.70887377 -2220.81136645 -2220.81136645 Force two-norm initial, final = 19.7234 0.00016043 Force max component initial, final = 19.3132 0.000117962 Final line search alpha, max atom move = 1 0.000117962 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6353 | 1.6353 | 1.6353 | 0.0 | 58.39 Neigh | 0.70783 | 0.70783 | 0.70783 | 0.0 | 25.27 Comm | 0.15547 | 0.15547 | 0.15547 | 0.0 | 5.55 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.04 Other | | 0.3008 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 380 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299679 -2219.8489 -2219.8489 1528.9413 -405.91002 123.29889 4869.4349 -2219.8489 0 1299700 -2219.9107 -2219.9107 -128.77431 -3.251743 132.22351 -515.29469 -2219.9107 0 1299800 -2219.9209 -2219.9209 -10.044399 -27.199111 11.244894 -14.178981 -2219.9209 0 1299900 -2219.9212 -2219.9212 -7.3439402 -14.133767 -3.630855 -4.2671984 -2219.9212 0 1300000 -2219.9212 -2219.9212 1.025541 1.9184908 1.7854094 -0.62727722 -2219.9212 0 1300100 -2219.9212 -2219.9212 -0.56171529 -0.073809731 -0.86733277 -0.74400338 -2219.9212 0 1300200 -2219.9212 -2219.9212 -0.023838643 -0.051353066 0.012962877 -0.03312574 -2219.9212 0 1300289 -2219.9212 -2219.9212 -0.014720594 0.0001817031 -0.024559924 -0.019783562 -2219.9212 0 Loop time of 1.46012 on 1 procs for 610 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 = -2219.84891137 -2219.92117389 -2219.92117389 Force two-norm initial, final = 16.4554 0.00013715 Force max component initial, final = 16.1036 8.12482e-05 Final line search alpha, max atom move = 1 8.12482e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85419 | 0.85419 | 0.85419 | 0.0 | 58.50 Neigh | 0.42318 | 0.42318 | 0.42318 | 0.0 | 28.98 Comm | 0.078062 | 0.078062 | 0.078062 | 0.0 | 5.35 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.05 Other | | 0.1039 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 323 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300289 -2219.1629 -2219.1629 1218.4076 -356.17775 111.10851 3900.2919 -2219.1629 0 1300300 -2219.2 -2219.2 -250.69552 -703.34348 -1023.0558 974.31271 -2219.2 0 1300400 -2219.2092 -2219.2092 -6.477081 -4.3505441 -1.6270902 -13.453609 -2219.2092 0 1300500 -2219.2098 -2219.2098 4.9656992 -11.679259 9.3872773 17.189079 -2219.2098 0 1300600 -2219.2098 -2219.2098 0.65275328 0.22906659 0.96398528 0.76520797 -2219.2098 0 1300700 -2219.2098 -2219.2098 -2.4585424 4.0835657 -9.3088329 -2.1503601 -2219.2098 0 1300800 -2219.2098 -2219.2098 0.15169278 -0.63107097 0.61170938 0.47443994 -2219.2098 0 1300900 -2219.2098 -2219.2098 -0.043775165 0.1894514 -0.011898453 -0.30887844 -2219.2098 0 1301000 -2219.2098 -2219.2098 0.063650406 0.057323136 0.053701816 0.079926268 -2219.2098 0 1301073 -2219.2098 -2219.2098 0.063250134 0.16330361 0.082468134 -0.05602134 -2219.2098 0 Loop time of 2.85312 on 1 procs for 784 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 = -2219.16293389 -2219.20981476 -2219.20981476 Force two-norm initial, final = 13.1916 0.000675192 Force max component initial, final = 12.9033 0.000540434 Final line search alpha, max atom move = 1 0.000540434 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8701 | 1.8701 | 1.8701 | 0.0 | 65.55 Neigh | 0.66444 | 0.66444 | 0.66444 | 0.0 | 23.29 Comm | 0.12185 | 0.12185 | 0.12185 | 0.0 | 4.27 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.03 Other | | 0.1956 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 356 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301073 -2218.644 -2218.644 929.7969 -274.42547 97.873582 2965.9426 -2218.644 0 1301100 -2218.6683 -2218.6683 -336.87312 -249.66623 73.598848 -834.55199 -2218.6683 0 1301200 -2218.6711 -2218.6711 -30.212693 -42.368279 -26.007321 -22.262479 -2218.6711 0 1301300 -2218.6713 -2218.6713 -3.2085006 -6.9972841 -0.71603541 -1.9121823 -2218.6713 0 1301400 -2218.6713 -2218.6713 -0.34625106 -0.54594407 -1.2581598 0.76535064 -2218.6713 0 1301500 -2218.6713 -2218.6713 0.30566274 -0.46211997 0.63305966 0.74604854 -2218.6713 0 1301600 -2218.6713 -2218.6713 0.037916443 0.0634538 -0.018419723 0.068715252 -2218.6713 0 1301700 -2218.6713 -2218.6713 0.005061152 0.0029675087 0.0071601362 0.0050558112 -2218.6713 0 1301800 -2218.6713 -2218.6713 -0.011016115 0.0040869314 -0.025424945 -0.011710329 -2218.6713 0 1301900 -2218.6713 -2218.6713 -3.2291991e-05 -2.4663412e-05 -6.8813399e-05 -3.399162e-06 -2218.6713 0 1302000 -2218.6713 -2218.6713 -0.0002182587 -0.00028538488 -0.00016239501 -0.0002069962 -2218.6713 0 1302100 -2218.6713 -2218.6713 -3.1376547e-07 5.7843982e-07 -7.3210323e-07 -7.8763301e-07 -2218.6713 0 1302200 -2218.6713 -2218.6713 -2.1442325e-07 -5.2596966e-07 1.0982193e-06 -1.2155194e-06 -2218.6713 0 1302294 -2218.6713 -2218.6713 -3.2162179e-08 -1.4426379e-08 -2.9395145e-08 -5.2665014e-08 -2218.6713 0 Loop time of 3.29302 on 1 procs for 1221 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 = -2218.64401119 -2218.67134053 -2218.67134053 Force two-norm initial, final = 10.0331 3.70805e-10 Force max component initial, final = 9.81512 1.74284e-10 Final line search alpha, max atom move = 1 1.74284e-10 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4982 | 2.4982 | 2.4982 | 0.0 | 75.86 Neigh | 0.45848 | 0.45848 | 0.45848 | 0.0 | 13.92 Comm | 0.099194 | 0.099194 | 0.099194 | 0.0 | 3.01 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.04 Other | | 0.2354 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 282 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302294 -2218.2866 -2218.2866 631.37902 -208.59159 60.524051 2042.2046 -2218.2866 0 1302300 -2218.2951 -2218.2951 -527.01277 -778.00267 -750.85107 -52.184565 -2218.2951 0 1302400 -2218.2996 -2218.2996 3.245384 -2.4305169 1.0429466 11.123722 -2218.2996 0 1302500 -2218.2997 -2218.2997 -28.123091 -65.470858 13.3386 -32.237015 -2218.2997 0 1302600 -2218.2997 -2218.2997 -0.55788146 -0.26567278 -0.55397627 -0.85399533 -2218.2997 0 1302700 -2218.2997 -2218.2997 0.031589986 0.059611298 0.033536369 0.0016222898 -2218.2997 0 1302800 -2218.2997 -2218.2997 -4.1282486e-05 -0.0005956579 -7.7344456e-06 0.00047954489 -2218.2997 0 1302900 -2218.2997 -2218.2997 1.0671213e-05 -8.7709221e-06 3.9125415e-05 1.6591473e-06 -2218.2997 0 1302924 -2218.2997 -2218.2997 -9.8005661e-05 4.4442115e-05 -5.9271278e-05 -0.00027918782 -2218.2997 0 Loop time of 1.53566 on 1 procs for 630 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 = -2218.28659751 -2218.29971667 -2218.29971667 Force two-norm initial, final = 6.91367 9.57345e-07 Force max component initial, final = 6.7598 9.24126e-07 Final line search alpha, max atom move = 1 9.24126e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87726 | 0.87726 | 0.87726 | 0.0 | 57.13 Neigh | 0.44501 | 0.44501 | 0.44501 | 0.0 | 28.98 Comm | 0.076782 | 0.076782 | 0.076782 | 0.0 | 5.00 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.05 Other | | 0.1357 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 276 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302924 -2218.0856 -2218.0856 361.3905 -95.231165 28.695957 1150.7067 -2218.0856 0 1303000 -2218.0896 -2218.0896 -55.573748 -79.829823 -37.627659 -49.263762 -2218.0896 0 1303100 -2218.0898 -2218.0898 -1.3345717 0.052275678 -3.371698 -0.68429287 -2218.0898 0 1303200 -2218.0898 -2218.0898 2.8387525 5.0298883 -1.6089182 5.0952874 -2218.0898 0 1303300 -2218.0898 -2218.0898 -0.61673522 0.23764238 -1.7113288 -0.3765192 -2218.0898 0 1303400 -2218.0898 -2218.0898 -0.0446542 -0.029412512 -0.018752713 -0.085797375 -2218.0898 0 1303500 -2218.0898 -2218.0898 -0.0060829623 -0.055378028 0.035297964 0.0018311774 -2218.0898 0 1303600 -2218.0898 -2218.0898 -2.8871153e-05 0.00014485801 8.1410489e-05 -0.00031288196 -2218.0898 0 1303700 -2218.0898 -2218.0898 -8.8062519e-06 -1.0228178e-05 -7.7755001e-06 -8.4150777e-06 -2218.0898 0 1303762 -2218.0898 -2218.0898 2.0327976e-08 4.9265721e-08 -3.8373232e-08 5.0091438e-08 -2218.0898 0 Loop time of 1.92637 on 1 procs for 838 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 = -2218.0855874 -2218.08979301 -2218.08979301 Force two-norm initial, final = 3.88791 3.1348e-10 Force max component initial, final = 3.80951 1.65832e-10 Final line search alpha, max atom move = 1 1.65832e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4086 | 1.4086 | 1.4086 | 0.0 | 73.12 Neigh | 0.25888 | 0.25888 | 0.25888 | 0.0 | 13.44 Comm | 0.07471 | 0.07471 | 0.07471 | 0.0 | 3.88 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.05 Other | | 0.1831 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 242 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303762 -2218.0402 -2218.0402 89.328108 -18.159213 14.371881 271.77166 -2218.0402 0 1303800 -2218.0404 -2218.0404 -5.8986077 -24.533944 10.408633 -3.5705124 -2218.0404 0 1303900 -2218.0405 -2218.0405 -3.0479948 -5.8032067 -7.624579 4.2838012 -2218.0405 0 1304000 -2218.0405 -2218.0405 0.37306812 0.73872439 0.62239285 -0.2419129 -2218.0405 0 1304100 -2218.0405 -2218.0405 0.30465956 0.035418977 0.1280395 0.75052019 -2218.0405 0 1304200 -2218.0405 -2218.0405 0.0016274329 0.1149954 -0.039097904 -0.071015195 -2218.0405 0 1304300 -2218.0405 -2218.0405 -0.014402697 -0.08859553 0.0041795947 0.041207845 -2218.0405 0 1304330 -2218.0405 -2218.0405 0.029150766 0.009310732 0.031758207 0.046383358 -2218.0405 0 Loop time of 1.30866 on 1 procs for 568 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 = -2218.04021712 -2218.04045848 -2218.04045848 Force two-norm initial, final = 0.918423 0.000278511 Force max component initial, final = 0.899808 0.000153571 Final line search alpha, max atom move = 1 0.000153571 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82982 | 0.82982 | 0.82982 | 0.0 | 63.41 Neigh | 0.3236 | 0.3236 | 0.3236 | 0.0 | 24.73 Comm | 0.040787 | 0.040787 | 0.040787 | 0.0 | 3.12 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.05 Other | | 0.1136 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 178 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304330 -2218.1488 -2218.1488 -163.41435 65.955409 7.0146765 -563.21314 -2218.1488 0 1304400 -2218.1499 -2218.1499 -3.4838449 -5.7508343 -2.4609099 -2.2397905 -2218.1499 0 1304500 -2218.1499 -2218.1499 -0.16819661 0.13867074 0.0898414 -0.73310197 -2218.1499 0 1304600 -2218.1499 -2218.1499 0.13839872 1.622783 -1.2789438 0.071356973 -2218.1499 0 1304700 -2218.1499 -2218.1499 -0.016752238 -0.18373827 -0.01587187 0.14935343 -2218.1499 0 1304800 -2218.1499 -2218.1499 0.053368875 0.045555094 0.085974596 0.028576934 -2218.1499 0 1304900 -2218.1499 -2218.1499 0.015852453 0.04413518 2.0483525e-05 0.0034016962 -2218.1499 0 1305000 -2218.1499 -2218.1499 0.035861408 0.072855199 0.013355467 0.021373559 -2218.1499 0 1305100 -2218.1499 -2218.1499 0.045775249 0.074887014 0.01446863 0.047970103 -2218.1499 0 1305200 -2218.1499 -2218.1499 0.00015802955 -0.00056417832 0.0016580883 -0.00061982134 -2218.1499 0 1305300 -2218.1499 -2218.1499 2.0337058e-05 3.0656606e-05 4.5138866e-05 -1.4784299e-05 -2218.1499 0 1305395 -2218.1499 -2218.1499 1.1183257e-05 -0.0001518611 0.0001660069 1.9403967e-05 -2218.1499 0 Loop time of 2.21407 on 1 procs for 1065 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 = -2218.14884605 -2218.14991958 -2218.14991958 Force two-norm initial, final = 1.91025 7.53611e-07 Force max component initial, final = 1.86479 5.49621e-07 Final line search alpha, max atom move = 1 5.49621e-07 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7219 | 1.7219 | 1.7219 | 0.0 | 77.77 Neigh | 0.18383 | 0.18383 | 0.18383 | 0.0 | 8.30 Comm | 0.07549 | 0.07549 | 0.07549 | 0.0 | 3.41 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.05 Other | | 0.2315 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 184 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305395 -2218.4124 -2218.4124 -415.75721 169.46942 -22.979616 -1393.7614 -2218.4124 0 1305400 -2218.4164 -2218.4164 -783.20402 -460.32264 -509.12184 -1380.1676 -2218.4164 0 1305500 -2218.4189 -2218.4189 -30.59679 -94.832631 22.870809 -19.828547 -2218.4189 0 1305600 -2218.419 -2218.419 1.5009036 1.3781177 -0.69475626 3.8193495 -2218.419 0 1305700 -2218.419 -2218.419 0.67248287 2.2190549 0.73589565 -0.93750192 -2218.419 0 1305800 -2218.419 -2218.419 -0.61389498 -0.18706592 -0.21291283 -1.4417062 -2218.419 0 1305900 -2218.419 -2218.419 -0.15889979 -0.23051635 0.0058635841 -0.2520466 -2218.419 0 1306000 -2218.419 -2218.419 -0.18300836 -0.082222014 -0.12884509 -0.33795798 -2218.419 0 1306100 -2218.419 -2218.419 -0.43862941 -0.30119938 -0.36366024 -0.6510286 -2218.419 0 1306200 -2218.419 -2218.419 0.06663779 0.064880126 0.055697122 0.079336121 -2218.419 0 1306244 -2218.419 -2218.419 0.048117621 0.051052876 0.09411382 -0.00081383298 -2218.419 0 Loop time of 1.77851 on 1 procs for 849 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 = -2218.4124138 -2218.41900059 -2218.41900059 Force two-norm initial, final = 4.72763 0.000375302 Force max component initial, final = 4.6145 0.000311562 Final line search alpha, max atom move = 1 0.000311562 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1123 | 1.1123 | 1.1123 | 0.0 | 62.54 Neigh | 0.43514 | 0.43514 | 0.43514 | 0.0 | 24.47 Comm | 0.074621 | 0.074621 | 0.074621 | 0.0 | 4.20 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.05 Other | | 0.1554 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 265 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306244 -2218.8346 -2218.8346 -691.8054 200.72028 -64.553623 -2211.5828 -2218.8346 0 1306300 -2218.8504 -2218.8504 96.667726 23.733402 295.54672 -29.276942 -2218.8504 0 1306400 -2218.8515 -2218.8515 5.452947 -27.887575 43.022879 1.2235371 -2218.8515 0 1306500 -2218.8515 -2218.8515 -1.2890972 -0.61697134 0.91793835 -4.1682586 -2218.8515 0 1306600 -2218.8515 -2218.8515 -0.35956527 -0.349167 -0.3791222 -0.35040661 -2218.8515 0 1306700 -2218.8515 -2218.8515 0.18111622 0.1063502 0.25430246 0.182696 -2218.8515 0 1306800 -2218.8515 -2218.8515 0.012122971 -0.54230185 0.27360782 0.30506294 -2218.8515 0 1306900 -2218.8515 -2218.8515 0.23572926 -0.021026556 0.77597978 -0.047765446 -2218.8515 0 1306999 -2218.8515 -2218.8515 -0.022835347 -0.065763397 -0.061994313 0.05925167 -2218.8515 0 Loop time of 2.7169 on 1 procs for 755 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 = -2218.83464418 -2218.85148782 -2218.85148782 Force two-norm initial, final = 7.47928 0.000480186 Force max component initial, final = 7.32133 0.000217662 Final line search alpha, max atom move = 1 0.000217662 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.698 | 1.698 | 1.698 | 0.0 | 62.50 Neigh | 0.55219 | 0.55219 | 0.55219 | 0.0 | 20.32 Comm | 0.16963 | 0.16963 | 0.16963 | 0.0 | 6.24 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.03 Other | | 0.2961 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 314 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306999 -2219.4207 -2219.4207 -954.75497 241.11161 -100.91723 -3004.4593 -2219.4207 0 1307000 -2219.4221 -2219.4221 403.0787 694.28122 560.31209 -45.357209 -2219.4221 0 1307100 -2219.4521 -2219.4521 -13.086121 -20.596138 2.0220772 -20.684304 -2219.4521 0 1307200 -2219.4524 -2219.4524 -3.2075351 2.5614838 1.9758639 -14.159953 -2219.4524 0 1307300 -2219.4524 -2219.4524 0.34935385 -4.4805499 0.86669852 4.6619129 -2219.4524 0 1307400 -2219.4524 -2219.4524 0.24834635 0.19120371 0.27534899 0.27848635 -2219.4524 0 1307500 -2219.4524 -2219.4524 -0.90353205 -1.3007627 -0.44453291 -0.96530053 -2219.4524 0 1307600 -2219.4524 -2219.4524 0.24276447 0.26546581 -0.11252238 0.57534997 -2219.4524 0 1307700 -2219.4524 -2219.4524 0.00074527026 0.0074585532 -0.0082641072 0.0030413648 -2219.4524 0 1307800 -2219.4524 -2219.4524 -8.9038725e-05 -0.00025293044 4.3210897e-05 -5.7396635e-05 -2219.4524 0 1307900 -2219.4524 -2219.4524 1.9964425e-06 2.8865214e-06 -7.536654e-06 1.063946e-05 -2219.4524 0 1307965 -2219.4524 -2219.4524 5.3323635e-09 -2.7370406e-08 9.6214834e-09 3.3746013e-08 -2219.4524 0 Loop time of 3.58474 on 1 procs for 966 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 = -2219.42068656 -2219.452421 -2219.452421 Force two-norm initial, final = 10.153 1.95708e-10 Force max component initial, final = 9.94422 1.11693e-10 Final line search alpha, max atom move = 1 1.11693e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.477 | 2.477 | 2.477 | 0.0 | 69.10 Neigh | 0.62411 | 0.62411 | 0.62411 | 0.0 | 17.41 Comm | 0.1577 | 0.1577 | 0.1577 | 0.0 | 4.40 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.04 Other | | 0.3243 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 390 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307965 -2220.1764 -2220.1764 -1193.4632 299.8998 -107.49808 -3772.7914 -2220.1764 0 1308000 -2220.2231 -2220.2231 196.62222 44.538354 462.93663 82.391688 -2220.2231 0 1308100 -2220.2274 -2220.2274 -2.603551 -12.12545 7.8537287 -3.5389316 -2220.2274 0 1308200 -2220.2276 -2220.2276 1.8603182 -2.1367517 4.0692866 3.6484196 -2220.2276 0 1308300 -2220.2276 -2220.2276 0.046189103 0.52670666 -0.20678236 -0.181357 -2220.2276 0 1308400 -2220.2276 -2220.2276 -0.58223414 -1.080688 -0.5402252 -0.12578922 -2220.2276 0 1308433 -2220.2276 -2220.2276 -0.051985758 -0.23493358 0.082889882 -0.0039135752 -2220.2276 0 Loop time of 1.60481 on 1 procs for 468 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.17643973 -2220.22757128 -2220.22757128 Force two-norm initial, final = 12.7462 0.000973936 Force max component initial, final = 12.484 0.000777105 Final line search alpha, max atom move = 1 0.000777105 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83004 | 0.83004 | 0.83004 | 0.0 | 51.72 Neigh | 0.5796 | 0.5796 | 0.5796 | 0.0 | 36.12 Comm | 0.094279 | 0.094279 | 0.094279 | 0.0 | 5.87 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.04 Other | | 0.1001 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 290 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308433 -2221.1078 -2221.1078 -1444.5318 318.55785 -139.81503 -4512.3381 -2221.1078 0 1308500 -2221.1811 -2221.1811 -73.773815 53.646581 -212.76238 -62.205649 -2221.1811 0 1308600 -2221.1827 -2221.1827 -2.1799477 49.957809 -19.720259 -36.777393 -2221.1827 0 1308700 -2221.1828 -2221.1828 8.1018669 -4.8239475 16.630419 12.499129 -2221.1828 0 1308800 -2221.1828 -2221.1828 -0.048781303 3.3713981 -4.7569129 1.2391709 -2221.1828 0 1308900 -2221.1828 -2221.1828 -0.15397718 -0.26481941 -0.41281905 0.21570693 -2221.1828 0 1309000 -2221.1828 -2221.1828 -0.052100102 -0.04666614 -0.060032337 -0.04960183 -2221.1828 0 1309100 -2221.1828 -2221.1828 0.0015340232 -0.031487313 0.01381135 0.022278033 -2221.1828 0 1309200 -2221.1828 -2221.1828 0.00016012094 2.1188372e-05 2.2812451e-05 0.00043636199 -2221.1828 0 1309300 -2221.1828 -2221.1828 4.1653582e-08 -1.6568363e-08 3.8934144e-08 1.0259496e-07 -2221.1828 0 1309360 -2221.1828 -2221.1828 -4.704025e-09 2.6722781e-08 -7.2777572e-08 3.1942716e-08 -2221.1828 0 Loop time of 2.67623 on 1 procs for 927 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 = -2221.10784803 -2221.18278601 -2221.18278601 Force two-norm initial, final = 15.2356 6.34254e-10 Force max component initial, final = 14.9263 2.40655e-10 Final line search alpha, max atom move = 1 2.40655e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8323 | 1.8323 | 1.8323 | 0.0 | 68.47 Neigh | 0.51736 | 0.51736 | 0.51736 | 0.0 | 19.33 Comm | 0.1232 | 0.1232 | 0.1232 | 0.0 | 4.60 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.04 Other | | 0.2019 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 375 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309360 -2222.2186 -2222.2186 -1675.3678 308.74352 -147.03247 -5187.8145 -2222.2186 0 1309400 -2222.3113 -2222.3113 -157.50825 -276.61665 223.82354 -419.73166 -2222.3113 0 1309500 -2222.3194 -2222.3194 -63.003611 -31.698836 28.149668 -185.46167 -2222.3194 0 1309600 -2222.3202 -2222.3202 -5.7613123 -12.895789 -2.3813513 -2.0067967 -2222.3202 0 1309700 -2222.3202 -2222.3202 1.308665 2.2138838 0.29583104 1.4162802 -2222.3202 0 1309800 -2222.3202 -2222.3202 -0.44483991 0.32489869 -0.43601785 -1.2234006 -2222.3202 0 1309900 -2222.3202 -2222.3202 0.0093496841 0.77020113 -0.7567191 0.014567032 -2222.3202 0 1310000 -2222.3202 -2222.3202 -0.6088495 -0.22703466 -0.34883361 -1.2506802 -2222.3202 0 1310100 -2222.3202 -2222.3202 -0.38882681 -0.56943956 -0.19986055 -0.39718031 -2222.3202 0 1310200 -2222.3202 -2222.3202 0.013294455 0.015852474 0.010688269 0.013342621 -2222.3202 0 1310300 -2222.3202 -2222.3202 0.01955341 0.010084378 0.027451986 0.021123867 -2222.3202 0 1310334 -2222.3202 -2222.3202 0.00033853495 -0.0003935772 -0.0017184967 0.0031276787 -2222.3202 0 Loop time of 3.10791 on 1 procs for 974 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 = -2222.21856749 -2222.32024646 -2222.32024646 Force two-norm initial, final = 17.5034 1.50205e-05 Force max component initial, final = 17.1539 1.0342e-05 Final line search alpha, max atom move = 1 1.0342e-05 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0378 | 2.0378 | 2.0378 | 0.0 | 65.57 Neigh | 0.69675 | 0.69675 | 0.69675 | 0.0 | 22.42 Comm | 0.14159 | 0.14159 | 0.14159 | 0.0 | 4.56 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.04 Other | | 0.2302 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 418 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310334 -2223.5031 -2223.5031 -1901.2298 267.03118 -138.52037 -5832.2002 -2223.5031 0 1310400 -2223.6276 -2223.6276 21.607255 -51.418814 -9.2945164 125.53509 -2223.6276 0 1310500 -2223.6331 -2223.6331 48.899317 98.347618 1.9200416 46.430292 -2223.6331 0 1310600 -2223.6336 -2223.6336 0.26090799 -2.3311565 -2.6696446 5.783525 -2223.6336 0 1310700 -2223.6336 -2223.6336 -1.4559022 -2.0058926 0.25138396 -2.6131978 -2223.6336 0 1310800 -2223.6336 -2223.6336 -0.18660823 0.14010538 -0.3315401 -0.36838996 -2223.6336 0 1310900 -2223.6336 -2223.6336 0.00070694624 0.0021302368 -0.051295023 0.051285625 -2223.6336 0 1311000 -2223.6336 -2223.6336 0.0001798092 0.0011135823 0.0009038243 -0.001477979 -2223.6336 0 1311100 -2223.6336 -2223.6336 0.00010086763 3.2617963e-06 0.00021494595 8.4395137e-05 -2223.6336 0 1311194 -2223.6336 -2223.6336 -9.9893219e-07 -5.9630824e-06 -5.9588783e-06 8.9251641e-06 -2223.6336 0 Loop time of 2.53559 on 1 procs for 860 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 = -2223.50311622 -2223.63358356 -2223.63358356 Force two-norm initial, final = 19.6558 4.06131e-08 Force max component initial, final = 19.2759 2.94992e-08 Final line search alpha, max atom move = 1 2.94992e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6486 | 1.6486 | 1.6486 | 0.0 | 65.02 Neigh | 0.53968 | 0.53968 | 0.53968 | 0.0 | 21.28 Comm | 0.088863 | 0.088863 | 0.088863 | 0.0 | 3.50 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.04 Other | | 0.2573 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 432 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311194 -2224.9409 -2224.9409 -2062.9008 187.0873 -120.66034 -6255.1295 -2224.9409 0 1311200 -2225.043 -2225.043 290.33906 358.61821 346.08522 166.31374 -2225.043 0 1311300 -2225.0939 -2225.0939 1.6099576 1.2918466 12.898867 -9.3608412 -2225.0939 0 1311400 -2225.0946 -2225.0946 -6.7700025 1.8507879 -8.9392456 -13.22155 -2225.0946 0 1311500 -2225.0946 -2225.0946 1.2218063 2.259189 0.14083286 1.2653971 -2225.0946 0 1311600 -2225.0946 -2225.0946 -2.1115611 -4.0079842 -2.0164067 -0.31029239 -2225.0946 0 1311700 -2225.0946 -2225.0946 -0.3441742 0.047146662 -0.81885073 -0.26081853 -2225.0946 0 1311800 -2225.0946 -2225.0946 -0.16551406 0.34919541 -0.35705808 -0.4886795 -2225.0946 0 1311900 -2225.0946 -2225.0946 1.2640787 1.5293349 -0.3029022 2.5658034 -2225.0946 0 1312000 -2225.0946 -2225.0946 -0.1021411 -0.10637453 -0.38371139 0.18366261 -2225.0946 0 1312100 -2225.0946 -2225.0946 0.012510792 -0.0025502714 0.0085951854 0.031487463 -2225.0946 0 1312200 -2225.0946 -2225.0946 0.018028457 0.022143707 -0.0011345295 0.033076193 -2225.0946 0 1312300 -2225.0946 -2225.0946 -0.0016153089 -0.023599297 -0.0011660931 0.019919463 -2225.0946 0 1312400 -2225.0946 -2225.0946 -0.00014418957 -0.00062205582 4.8742823e-05 0.00014074428 -2225.0946 0 1312500 -2225.0946 -2225.0946 -4.997136e-07 -2.2330209e-05 6.1220678e-07 2.0218862e-05 -2225.0946 0 1312600 -2225.0946 -2225.0946 1.6776564e-07 1.1117834e-06 -2.2887639e-07 -3.7961009e-07 -2225.0946 0 1312602 -2225.0946 -2225.0946 5.1368875e-08 5.1824449e-08 5.1246948e-08 5.1035227e-08 -2225.0946 0 Loop time of 4.23166 on 1 procs for 1408 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.94093488 -2225.09459124 -2225.09459124 Force two-norm initial, final = 21.0694 4.17591e-10 Force max component initial, final = 20.6632 1.71088e-10 Final line search alpha, max atom move = 1 1.71088e-10 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9487 | 2.9487 | 2.9487 | 0.0 | 69.68 Neigh | 0.83931 | 0.83931 | 0.83931 | 0.0 | 19.83 Comm | 0.15415 | 0.15415 | 0.15415 | 0.0 | 3.64 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.01 Modify | 0.0016072 | 0.0016072 | 0.0016072 | 0.0 | 0.04 Other | | 0.2876 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 367 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312602 -2226.4755 -2226.4755 -2135.9643 68.112893 -50.173476 -6425.8324 -2226.4755 0 1312700 -2226.6388 -2226.6388 -85.120141 -178.5561 21.651403 -98.455723 -2226.6388 0 1312800 -2226.6413 -2226.6413 -5.3608687 -7.8987488 -5.2087966 -2.9750606 -2226.6413 0 1312900 -2226.6413 -2226.6413 -15.280036 -22.858072 -17.685471 -5.2965655 -2226.6413 0 1313000 -2226.6413 -2226.6413 0.31800396 0.44791738 0.52476349 -0.018668998 -2226.6413 0 1313100 -2226.6413 -2226.6413 0.36467857 0.62479227 0.7283621 -0.25911865 -2226.6413 0 1313200 -2226.6413 -2226.6413 0.055849455 0.038057346 0.11463583 0.014855191 -2226.6413 0 1313300 -2226.6413 -2226.6413 -0.0042754834 -0.0061520773 -0.0017969031 -0.0048774697 -2226.6413 0 1313400 -2226.6413 -2226.6413 -5.2760033e-06 6.7513488e-05 -3.500938e-05 -4.8332118e-05 -2226.6413 0 1313500 -2226.6413 -2226.6413 -4.3926055e-07 2.9255734e-06 -1.9887855e-06 -2.2545695e-06 -2226.6413 0 1313600 -2226.6413 -2226.6413 -5.9479591e-08 1.9830893e-08 -1.183999e-07 -7.9869762e-08 -2226.6413 0 1313662 -2226.6413 -2226.6413 1.4273341e-08 -1.2698378e-09 9.2174886e-09 3.4872371e-08 -2226.6413 0 Loop time of 3.6321 on 1 procs for 1060 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 = -2226.47552673 -2226.64134755 -2226.64134755 Force two-norm initial, final = 21.634 1.20046e-10 Force max component initial, final = 21.2158 1.15143e-10 Final line search alpha, max atom move = 1 1.15143e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4959 | 2.4959 | 2.4959 | 0.0 | 68.72 Neigh | 0.66626 | 0.66626 | 0.66626 | 0.0 | 18.34 Comm | 0.15734 | 0.15734 | 0.15734 | 0.0 | 4.33 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.03 Other | | 0.3111 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 Neighbor list builds = 372 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313662 -2228.0085 -2228.0085 -2110.9358 -141.71877 18.868066 -6209.9568 -2228.0085 0 1313700 -2228.1533 -2228.1533 365.72465 662.34414 1128.4725 -693.64266 -2228.1533 0 1313800 -2228.164 -2228.164 -52.878803 -123.53756 -4.218878 -30.879973 -2228.164 0 1313900 -2228.1646 -2228.1646 20.065545 20.788637 17.510949 21.897049 -2228.1646 0 1314000 -2228.1647 -2228.1647 -1.4034848 -1.3902657 -0.93523986 -1.8849488 -2228.1647 0 1314100 -2228.1647 -2228.1647 0.84561899 1.0243828 1.2137766 0.29869759 -2228.1647 0 1314200 -2228.1647 -2228.1647 -0.414162 -0.43777653 -0.76337975 -0.041329727 -2228.1647 0 1314300 -2228.1647 -2228.1647 0.13399349 0.016918976 0.20986468 0.17519681 -2228.1647 0 1314400 -2228.1647 -2228.1647 -0.09769663 -0.1379839 -0.045716848 -0.10938914 -2228.1647 0 1314500 -2228.1647 -2228.1647 -0.012149989 -0.0076511884 -0.041857824 0.013059047 -2228.1647 0 1314600 -2228.1647 -2228.1647 -0.0021408699 3.8005537e-05 -0.0047655653 -0.0016950498 -2228.1647 0 1314699 -2228.1647 -2228.1647 1.3521247e-05 8.6581324e-06 3.2857037e-05 -9.5142701e-07 -2228.1647 0 Loop time of 3.64172 on 1 procs for 1037 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 = -2228.00847885 -2228.16468369 -2228.16468369 Force two-norm initial, final = 20.9092 1.16163e-07 Force max component initial, final = 20.4921 1.08374e-07 Final line search alpha, max atom move = 1 1.08374e-07 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4409 | 2.4409 | 2.4409 | 0.0 | 67.02 Neigh | 0.82932 | 0.82932 | 0.82932 | 0.0 | 22.77 Comm | 0.13252 | 0.13252 | 0.13252 | 0.0 | 3.64 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.03 Other | | 0.2377 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48362 ave 48362 max 48362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48362 Ave neighs/atom = 416.914 Neighbor list builds = 422 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314699 -2229.3778 -2229.3778 -1872.1806 -401.57945 186.75497 -5401.7174 -2229.3778 0 1314700 -2229.3823 -2229.3823 733.41616 1075.1042 1275.8786 -150.73441 -2229.3823 0 1314800 -2229.493 -2229.493 -11.525774 -11.86506 -16.627248 -6.0850148 -2229.493 0 1314900 -2229.495 -2229.495 2.7846169 1.9727326 3.7233044 2.6578137 -2229.495 0 1315000 -2229.495 -2229.495 -2.0512822 -1.6282838 -0.045430589 -4.4801321 -2229.495 0 1315100 -2229.495 -2229.495 -0.81397782 -1.0447659 -0.69685603 -0.70031155 -2229.495 0 1315200 -2229.495 -2229.495 -0.027386068 -0.0094305225 0.29562554 -0.36835322 -2229.495 0 1315300 -2229.495 -2229.495 -0.26680285 -0.20225636 -0.89083111 0.29267892 -2229.495 0 1315400 -2229.495 -2229.495 0.10696357 0.25094463 -0.10395007 0.17389616 -2229.495 0 1315500 -2229.495 -2229.495 -0.91521598 -0.61505851 -1.4062848 -0.72430459 -2229.495 0 1315591 -2229.495 -2229.495 -0.062270934 0.050938777 0.027003433 -0.26475501 -2229.495 0 Loop time of 2.6872 on 1 procs for 892 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 = -2229.37779627 -2229.49501411 -2229.49501411 Force two-norm initial, final = 18.2384 0.00102725 Force max component initial, final = 17.816 0.000873294 Final line search alpha, max atom move = 1 0.000873294 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.634 | 1.634 | 1.634 | 0.0 | 60.81 Neigh | 0.7045 | 0.7045 | 0.7045 | 0.0 | 26.22 Comm | 0.1358 | 0.1358 | 0.1358 | 0.0 | 5.05 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.04 Other | | 0.2116 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 364 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315591 -2230.3715 -2230.3715 -1314.4961 -643.17138 441.811 -3742.1281 -2230.3715 0 1315600 -2230.4096 -2230.4096 -205.48956 -36.36237 26.637515 -606.74383 -2230.4096 0 1315700 -2230.4284 -2230.4284 -3.8723237 -11.956381 -15.180539 15.519948 -2230.4284 0 1315800 -2230.4285 -2230.4285 -5.4460521 16.125464 -19.628175 -12.835445 -2230.4285 0 1315900 -2230.4285 -2230.4285 -2.5034462 -0.77878798 5.4664292 -12.19798 -2230.4285 0 1316000 -2230.4285 -2230.4285 0.19097655 0.41084536 0.37768919 -0.21560489 -2230.4285 0 1316100 -2230.4285 -2230.4285 -0.15078972 -0.19857597 -0.53129961 0.27750641 -2230.4285 0 1316172 -2230.4285 -2230.4285 0.053652397 0.056353608 0.021855495 0.082748089 -2230.4285 0 Loop time of 2.49416 on 1 procs for 581 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.37154913 -2230.42850398 -2230.42850398 Force two-norm initial, final = 12.8631 0.000394595 Force max component initial, final = 12.3371 0.000272824 Final line search alpha, max atom move = 1 0.000272824 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3475 | 1.3475 | 1.3475 | 0.0 | 54.03 Neigh | 0.86477 | 0.86477 | 0.86477 | 0.0 | 34.67 Comm | 0.11175 | 0.11175 | 0.11175 | 0.0 | 4.48 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.03 Other | | 0.1692 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 388 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316172 -2230.7968 -2230.7968 -568.2166 -889.62412 717.35156 -1532.3772 -2230.7968 0 1316200 -2230.8051 -2230.8051 22.051913 36.155984 13.184729 16.815025 -2230.8051 0 1316300 -2230.8061 -2230.8061 64.295318 117.08887 32.030389 43.766697 -2230.8061 0 1316400 -2230.8062 -2230.8062 0.41875186 0.24900222 0.76132269 0.24593066 -2230.8062 0 1316500 -2230.8062 -2230.8062 0.98405486 -0.48607352 1.7878549 1.6503832 -2230.8062 0 1316600 -2230.8062 -2230.8062 0.010025772 0.024755058 0.13396361 -0.12864135 -2230.8062 0 1316700 -2230.8062 -2230.8062 -0.088282541 -0.15053657 -0.09957945 -0.014731604 -2230.8062 0 1316800 -2230.8062 -2230.8062 0.012746775 0.00024186045 -0.014259697 0.052258163 -2230.8062 0 1316900 -2230.8062 -2230.8062 -0.052440828 -0.0073895573 -0.087336375 -0.062596551 -2230.8062 0 1317000 -2230.8062 -2230.8062 7.3218683e-06 3.2005081e-05 -1.6591541e-05 6.5520658e-06 -2230.8062 0 1317023 -2230.8062 -2230.8062 7.0341897e-07 -3.1346564e-06 -6.439006e-06 1.1683919e-05 -2230.8062 0 Loop time of 2.24028 on 1 procs for 851 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 = -2230.79683557 -2230.80619391 -2230.80619391 Force two-norm initial, final = 6.38898 4.53396e-08 Force max component initial, final = 5.05053 3.85097e-08 Final line search alpha, max atom move = 1 3.85097e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.682 | 1.682 | 1.682 | 0.0 | 75.08 Neigh | 0.27168 | 0.27168 | 0.27168 | 0.0 | 12.13 Comm | 0.083349 | 0.083349 | 0.083349 | 0.0 | 3.72 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.05 Other | | 0.2019 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 232 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317023 -2230.6026 -2230.6026 272.43113 -1046.2761 962.4339 901.13559 -2230.6026 0 1317100 -2230.6061 -2230.6061 -14.076391 -50.548593 -4.0274448 12.346864 -2230.6061 0 1317200 -2230.6062 -2230.6062 -0.45455043 -0.022003891 1.189512 -2.5311594 -2230.6062 0 1317300 -2230.6062 -2230.6062 0.48980845 -1.232246 -1.5204302 4.2221015 -2230.6062 0 1317400 -2230.6062 -2230.6062 0.088628112 0.11268251 0.052736757 0.10046507 -2230.6062 0 1317500 -2230.6062 -2230.6062 0.2310748 0.32832293 0.20114911 0.16375236 -2230.6062 0 1317600 -2230.6062 -2230.6062 0.085631913 0.11758057 0.10507834 0.034236833 -2230.6062 0 1317687 -2230.6062 -2230.6062 -0.05114005 -0.043095368 -0.039024488 -0.071300294 -2230.6062 0 Loop time of 1.40262 on 1 procs for 664 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 = -2230.60264454 -2230.60618977 -2230.60618977 Force two-norm initial, final = 5.58204 0.000405709 Force max component initial, final = 3.448 0.000234963 Final line search alpha, max atom move = 1 0.000234963 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.013 | 1.013 | 1.013 | 0.0 | 72.22 Neigh | 0.19996 | 0.19996 | 0.19996 | 0.0 | 14.26 Comm | 0.046984 | 0.046984 | 0.046984 | 0.0 | 3.35 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.03 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.05 Other | | 0.1416 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 197 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317687 -2229.9203 -2229.9203 983.14099 -1108.3558 1129.115 2928.6638 -2229.9203 0 1317700 -2229.9456 -2229.9456 57.995998 187.10059 -33.587156 20.474557 -2229.9456 0 1317800 -2229.9511 -2229.9511 -57.401783 -7.7603667 -14.600757 -149.84422 -2229.9511 0 1317900 -2229.9516 -2229.9516 0.46220392 1.0094589 0.16814278 0.2090101 -2229.9516 0 1318000 -2229.9516 -2229.9516 -0.28701296 -0.87471397 -0.19244724 0.20612233 -2229.9516 0 1318100 -2229.9516 -2229.9516 1.5893054 4.44351 4.9976692 -4.6732632 -2229.9516 0 1318200 -2229.9516 -2229.9516 -0.16833424 -0.82013432 0.026146261 0.28898535 -2229.9516 0 1318300 -2229.9516 -2229.9516 0.046201512 0.21897391 0.021069765 -0.10143914 -2229.9516 0 1318400 -2229.9516 -2229.9516 0.005393539 -0.012764767 0.0093478898 0.019597494 -2229.9516 0 1318500 -2229.9516 -2229.9516 -0.010107181 0.0044913693 -0.038879163 0.0040662505 -2229.9516 0 1318600 -2229.9516 -2229.9516 -0.0025001296 -0.0028270463 -0.0044428175 -0.00023052507 -2229.9516 0 1318700 -2229.9516 -2229.9516 -1.6227802e-05 -0.00020834551 0.00032934491 -0.00016968281 -2229.9516 0 1318800 -2229.9516 -2229.9516 -1.3775847e-06 -7.294523e-08 -4.3953541e-06 3.3554514e-07 -2229.9516 0 1318845 -2229.9516 -2229.9516 -6.6720981e-10 2.9743952e-08 -3.5799832e-08 4.0542505e-09 -2229.9516 0 Loop time of 3.13198 on 1 procs for 1158 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 = -2229.92031306 -2229.95164392 -2229.95164392 Force two-norm initial, final = 11.1585 3.10669e-10 Force max component initial, final = 9.65193 1.17991e-10 Final line search alpha, max atom move = 1 1.17991e-10 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0769 | 2.0769 | 2.0769 | 0.0 | 66.31 Neigh | 0.63982 | 0.63982 | 0.63982 | 0.0 | 20.43 Comm | 0.11756 | 0.11756 | 0.11756 | 0.0 | 3.75 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.01346 | 0.01346 | 0.01346 | 0.0 | 0.43 Other | | 0.284 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 300 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318845 -2228.9741 -2228.9741 1491.3308 -1003.3973 1170.5002 4306.8896 -2228.9741 0 1318900 -2229.0328 -2229.0328 35.913745 2.9782469 63.882397 40.880593 -2229.0328 0 1319000 -2229.0361 -2229.0361 -32.101089 124.92485 -69.719678 -151.50844 -2229.0361 0 1319100 -2229.0362 -2229.0362 -1.7540317 2.6728017 -6.4291812 -1.5057157 -2229.0362 0 1319200 -2229.0362 -2229.0362 -1.2830697 -0.46606443 -2.0315888 -1.351556 -2229.0362 0 1319300 -2229.0362 -2229.0362 -0.7603641 -1.0233903 -0.089424074 -1.1682779 -2229.0362 0 1319382 -2229.0362 -2229.0362 -0.17461476 -0.36319992 -0.16439195 0.0037475922 -2229.0362 0 Loop time of 2.16384 on 1 procs for 537 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 = -2228.9740783 -2229.03617891 -2229.03617891 Force two-norm initial, final = 15.3573 0.00138123 Force max component initial, final = 14.1968 0.00119777 Final line search alpha, max atom move = 1 0.00119777 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2301 | 1.2301 | 1.2301 | 0.0 | 56.85 Neigh | 0.67115 | 0.67115 | 0.67115 | 0.0 | 31.02 Comm | 0.10559 | 0.10559 | 0.10559 | 0.0 | 4.88 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.03 Other | | 0.1562 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 361 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319382 -2227.9608 -2227.9608 1611.8589 -961.36712 1091.7707 4705.1732 -2227.9608 0 1319400 -2228.022 -2228.022 2.7422208 755.16675 -543.16407 -203.77602 -2228.022 0 1319500 -2228.0341 -2228.0341 3.7916366 -39.724119 -25.292894 76.391923 -2228.0341 0 1319600 -2228.0349 -2228.0349 -0.29225942 0.05704403 0.59306207 -1.5268844 -2228.0349 0 1319700 -2228.0349 -2228.0349 0.69997375 1.0411273 0.3539675 0.70482648 -2228.0349 0 1319800 -2228.0349 -2228.0349 3.0712705 1.191565 4.9988591 3.0233872 -2228.0349 0 1319900 -2228.0349 -2228.0349 0.086313529 0.021805365 0.12320105 0.11393417 -2228.0349 0 1320000 -2228.0349 -2228.0349 -0.24098151 -0.23160925 -0.44792619 -0.043409087 -2228.0349 0 1320100 -2228.0349 -2228.0349 -0.18938435 -0.28064924 -0.48839391 0.2008901 -2228.0349 0 1320135 -2228.0349 -2228.0349 0.052042665 0.0058189602 0.056916166 0.09339287 -2228.0349 0 Loop time of 2.06755 on 1 procs for 753 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 = -2227.96082722 -2228.03487158 -2228.03487158 Force two-norm initial, final = 16.552 0.000666377 Force max component initial, final = 15.5141 0.000307921 Final line search alpha, max atom move = 1 0.000307921 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2872 | 1.2872 | 1.2872 | 0.0 | 62.26 Neigh | 0.52088 | 0.52088 | 0.52088 | 0.0 | 25.19 Comm | 0.062037 | 0.062037 | 0.062037 | 0.0 | 3.00 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.04 Other | | 0.1963 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48318 ave 48318 max 48318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48318 Ave neighs/atom = 416.534 Neighbor list builds = 328 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320135 -2227.0036 -2227.0036 1569.8985 -825.74159 957.57225 4577.8649 -2227.0036 0 1320200 -2227.0698 -2227.0698 27.064009 41.225804 21.912113 18.05411 -2227.0698 0 1320300 -2227.073 -2227.073 -11.18102 -16.169188 -9.9366052 -7.437267 -2227.073 0 1320400 -2227.073 -2227.073 0.71923759 0.95069414 1.2422631 -0.035244461 -2227.073 0 1320500 -2227.073 -2227.073 -0.77443801 -0.26299293 3.1648173 -5.2251384 -2227.073 0 1320600 -2227.073 -2227.073 0.068757619 0.2234225 0.31570476 -0.33285439 -2227.073 0 1320700 -2227.073 -2227.073 0.029210838 -0.024293677 -0.059938964 0.17186515 -2227.073 0 1320800 -2227.073 -2227.073 -0.00098007881 -0.0013181455 -0.00073188878 -0.0008902022 -2227.073 0 1320900 -2227.073 -2227.073 8.7484883e-06 1.1371438e-05 6.2280651e-06 8.6459619e-06 -2227.073 0 1320974 -2227.073 -2227.073 3.7466618e-08 2.0300252e-07 1.0911728e-07 -1.9971994e-07 -2227.073 0 Loop time of 2.32021 on 1 procs for 839 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.00361228 -2227.07304474 -2227.07304474 Force two-norm initial, final = 15.9665 1.50535e-09 Force max component initial, final = 15.0992 6.69853e-10 Final line search alpha, max atom move = 1 6.69853e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5537 | 1.5537 | 1.5537 | 0.0 | 66.96 Neigh | 0.46662 | 0.46662 | 0.46662 | 0.0 | 20.11 Comm | 0.088846 | 0.088846 | 0.088846 | 0.0 | 3.83 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.04 Other | | 0.2098 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 322 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320974 -2226.1702 -2226.1702 1373.0501 -685.86595 794.0455 4010.9706 -2226.1702 0 1321000 -2226.219 -2226.219 -208.86367 -481.56574 127.32221 -272.34747 -2226.219 0 1321100 -2226.2241 -2226.2241 -12.401674 6.7008802 -26.652097 -17.253806 -2226.2241 0 1321200 -2226.2242 -2226.2242 5.5102495 10.469789 8.016779 -1.9558197 -2226.2242 0 1321300 -2226.2242 -2226.2242 -4.3419162 1.0679656 -6.5679986 -7.5257156 -2226.2242 0 1321400 -2226.2242 -2226.2242 0.76481277 3.2320969 -0.36259534 -0.57506331 -2226.2242 0 1321500 -2226.2242 -2226.2242 -0.071631235 -0.0039958256 -0.051311757 -0.15958612 -2226.2242 0 1321600 -2226.2242 -2226.2242 0.0077777994 0.0014634291 0.016786746 0.0050832227 -2226.2242 0 1321700 -2226.2242 -2226.2242 -0.0040092037 -0.0046146794 -0.0034327629 -0.0039801688 -2226.2242 0 1321800 -2226.2242 -2226.2242 -4.4728686e-06 -4.5274074e-06 -5.2669488e-06 -3.6242497e-06 -2226.2242 0 1321893 -2226.2242 -2226.2242 1.3000911e-07 2.0668316e-07 -3.9083252e-07 5.7417669e-07 -2226.2242 0 Loop time of 3.1059 on 1 procs for 919 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 = -2226.17015521 -2226.22420462 -2226.22420462 Force two-norm initial, final = 13.9464 2.4114e-09 Force max component initial, final = 13.2337 1.89436e-09 Final line search alpha, max atom move = 1 1.89436e-09 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8294 | 1.8294 | 1.8294 | 0.0 | 58.90 Neigh | 0.90681 | 0.90681 | 0.90681 | 0.0 | 29.20 Comm | 0.087453 | 0.087453 | 0.087453 | 0.0 | 2.82 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.03 Other | | 0.2809 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 338 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321893 -2225.4933 -2225.4933 1108.9976 -540.62159 603.79111 3263.8232 -2225.4933 0 1321900 -2225.5179 -2225.5179 126.81351 -204.88911 168.3185 417.01115 -2225.5179 0 1322000 -2225.5293 -2225.5293 -64.47032 -149.83689 -15.994371 -27.579701 -2225.5293 0 1322100 -2225.5294 -2225.5294 -14.231806 -12.453281 -14.961209 -15.280928 -2225.5294 0 1322200 -2225.5294 -2225.5294 -15.066872 -17.368286 -13.904533 -13.927798 -2225.5294 0 1322300 -2225.5294 -2225.5294 1.5850448 1.8741353 1.2361287 1.6448703 -2225.5294 0 1322400 -2225.5294 -2225.5294 -0.92490321 0.19355638 -2.6161954 -0.35207055 -2225.5294 0 1322500 -2225.5294 -2225.5294 -0.43586028 -1.0917463 -0.38754099 0.17170648 -2225.5294 0 1322600 -2225.5294 -2225.5294 0.015261802 -0.021624162 0.074388501 -0.0069789327 -2225.5294 0 1322700 -2225.5294 -2225.5294 9.4131825e-05 0.00011612351 5.0728025e-05 0.00011554394 -2225.5294 0 1322800 -2225.5294 -2225.5294 -9.9267756e-06 -1.3425074e-05 -5.4103051e-06 -1.0944948e-05 -2225.5294 0 1322849 -2225.5294 -2225.5294 -7.0148412e-07 -5.1261397e-07 -8.0707693e-07 -7.8476146e-07 -2225.5294 0 Loop time of 2.42656 on 1 procs for 956 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 = -2225.49326947 -2225.52944674 -2225.52944674 Force two-norm initial, final = 11.3169 4.37106e-09 Force max component initial, final = 10.7717 2.66418e-09 Final line search alpha, max atom move = 1 2.66418e-09 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6774 | 1.6774 | 1.6774 | 0.0 | 69.13 Neigh | 0.47712 | 0.47712 | 0.47712 | 0.0 | 19.66 Comm | 0.10551 | 0.10551 | 0.10551 | 0.0 | 4.35 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.017173 | 0.017173 | 0.017173 | 0.0 | 0.71 Other | | 0.1491 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 360 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322849 -2224.9888 -2224.9888 853.70785 -390.50307 460.62626 2491.0003 -2224.9888 0 1322900 -2225.0083 -2225.0083 -173.60892 -31.272997 -461.8282 -27.725569 -2225.0083 0 1323000 -2225.0095 -2225.0095 -18.390818 -8.9778757 -12.946667 -33.247911 -2225.0095 0 1323100 -2225.0095 -2225.0095 1.4806981 4.1130702 -1.2239905 1.5530148 -2225.0095 0 1323200 -2225.0095 -2225.0095 0.3583044 0.95963945 0.092813412 0.022460329 -2225.0095 0 1323300 -2225.0095 -2225.0095 -0.20053641 -0.58687541 -0.81775842 0.80302459 -2225.0095 0 1323400 -2225.0095 -2225.0095 -0.64535429 -1.0074061 -0.6131384 -0.31551836 -2225.0095 0 1323474 -2225.0095 -2225.0095 0.020428475 0.014153364 0.11797281 -0.070840747 -2225.0095 0 Loop time of 1.67814 on 1 procs for 625 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 = -2224.98883413 -2225.00951791 -2225.00951791 Force two-norm initial, final = 8.62044 0.000477659 Force max component initial, final = 8.22309 0.000389507 Final line search alpha, max atom move = 1 0.000389507 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0258 | 1.0258 | 1.0258 | 0.0 | 61.13 Neigh | 0.41628 | 0.41628 | 0.41628 | 0.0 | 24.81 Comm | 0.094958 | 0.094958 | 0.094958 | 0.0 | 5.66 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.04 Other | | 0.1403 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 309 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323474 -2224.6644 -2224.6644 540.68128 -280.11386 293.51682 1608.6409 -2224.6644 0 1323500 -2224.6722 -2224.6722 -33.015334 -21.201945 -42.197332 -35.646723 -2224.6722 0 1323600 -2224.6731 -2224.6731 2.0966311 0.69367778 -1.1255438 6.7217592 -2224.6731 0 1323700 -2224.6731 -2224.6731 8.5575127 4.0503883 9.0263849 12.595765 -2224.6731 0 1323800 -2224.6731 -2224.6731 0.53668878 -0.25054429 -0.69546946 2.5560801 -2224.6731 0 1323900 -2224.6731 -2224.6731 0.22939803 1.7026303 -0.19878894 -0.81564722 -2224.6731 0 1324000 -2224.6731 -2224.6731 0.024593488 -0.00022865845 -0.01427555 0.088284672 -2224.6731 0 1324100 -2224.6731 -2224.6731 -0.016799048 -0.010643465 -0.020847823 -0.018905858 -2224.6731 0 1324200 -2224.6731 -2224.6731 0.073354072 0.062116623 0.09007866 0.067866934 -2224.6731 0 1324300 -2224.6731 -2224.6731 0.0010296164 -0.0021394615 -0.0016896563 0.0069179669 -2224.6731 0 1324400 -2224.6731 -2224.6731 0.0027896188 0.0039101425 0.0026949181 0.0017637959 -2224.6731 0 1324500 -2224.6731 -2224.6731 -0.0001070248 0.001041065 -0.00042032666 -0.00094181274 -2224.6731 0 1324600 -2224.6731 -2224.6731 -1.0980818e-06 -4.3329034e-06 -1.0506677e-06 2.0893257e-06 -2224.6731 0 1324700 -2224.6731 -2224.6731 1.0853725e-08 4.844987e-08 3.1176246e-08 -4.7064943e-08 -2224.6731 0 1324715 -2224.6731 -2224.6731 -3.6746141e-07 2.2814165e-07 -9.2081011e-07 -4.0971576e-07 -2224.6731 0 Loop time of 3.7883 on 1 procs for 1241 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 = -2224.66441753 -2224.67312078 -2224.67312078 Force two-norm initial, final = 5.57884 3.43267e-09 Force max component initial, final = 5.31131 3.0406e-09 Final line search alpha, max atom move = 1 3.0406e-09 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.889 | 2.889 | 2.889 | 0.0 | 76.26 Neigh | 0.4224 | 0.4224 | 0.4224 | 0.0 | 11.15 Comm | 0.12458 | 0.12458 | 0.12458 | 0.0 | 3.29 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Modify | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.04 Other | | 0.3506 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 240 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324715 -2224.522 -2224.522 247.57143 -104.61557 126.04039 721.28947 -2224.522 0 1324800 -2224.5238 -2224.5238 -18.443693 4.0502425 -33.751028 -25.630294 -2224.5238 0 1324900 -2224.5238 -2224.5238 0.87285799 0.48532351 1.6283544 0.50489606 -2224.5238 0 1324963 -2224.5238 -2224.5238 -0.20760142 -0.30209817 -0.10946088 -0.21124522 -2224.5238 0 Loop time of 0.973368 on 1 procs for 248 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 = -2224.52204146 -2224.52380509 -2224.52380509 Force two-norm initial, final = 2.48735 0.00150227 Force max component initial, final = 2.3818 0.000997632 Final line search alpha, max atom move = 1 0.000997632 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55379 | 0.55379 | 0.55379 | 0.0 | 56.89 Neigh | 0.33792 | 0.33792 | 0.33792 | 0.0 | 34.72 Comm | 0.034446 | 0.034446 | 0.034446 | 0.0 | 3.54 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.03 Other | | 0.04689 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 166 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324963 -2224.5609 -2224.5609 -73.274536 6.8463696 -35.390057 -191.27992 -2224.5609 0 1325000 -2224.561 -2224.561 3.138992 1.5925786 -0.15691365 7.981311 -2224.561 0 1325100 -2224.561 -2224.561 0.49441842 -1.9520372 5.1082094 -1.672917 -2224.561 0 1325200 -2224.561 -2224.561 0.152119 0.18075776 0.92262549 -0.64702625 -2224.561 0 1325300 -2224.561 -2224.561 -0.046835115 -0.042984228 -0.055710181 -0.041810935 -2224.561 0 1325400 -2224.561 -2224.561 -0.0058163925 -0.02695965 -0.0022931611 0.011803633 -2224.561 0 1325424 -2224.561 -2224.561 -0.031127982 -0.011200885 -0.093012928 0.010829866 -2224.561 0 Loop time of 1.66623 on 1 procs for 461 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.5608845 -2224.56098948 -2224.56098948 Force two-norm initial, final = 0.652021 0.000312012 Force max component initial, final = 0.631668 0.000307154 Final line search alpha, max atom move = 1 0.000307154 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0966 | 1.0966 | 1.0966 | 0.0 | 65.81 Neigh | 0.30014 | 0.30014 | 0.30014 | 0.0 | 18.01 Comm | 0.089334 | 0.089334 | 0.089334 | 0.0 | 5.36 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.03 Other | | 0.1795 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 146 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325424 -2224.7819 -2224.7819 -342.47047 176.21568 -177.77412 -1025.853 -2224.7819 0 1325500 -2224.7854 -2224.7854 -8.9683892 46.650276 16.155 -89.710444 -2224.7854 0 1325600 -2224.7855 -2224.7855 -5.3630233 -8.123954 -20.627722 12.662606 -2224.7855 0 1325700 -2224.7856 -2224.7856 -0.059737204 -0.12073764 -0.10410678 0.045632811 -2224.7856 0 1325800 -2224.7856 -2224.7856 -1.0412608 -1.3155336 -0.65539319 -1.1528556 -2224.7856 0 1325900 -2224.7856 -2224.7856 -0.017434007 -0.027666903 -0.0079943882 -0.016640729 -2224.7856 0 1326000 -2224.7856 -2224.7856 -6.413226e-05 -0.0001415618 0.00011129548 -0.00016213047 -2224.7856 0 1326100 -2224.7856 -2224.7856 2.684956e-07 -5.3450467e-07 2.1850392e-06 -8.4504769e-07 -2224.7856 0 1326185 -2224.7856 -2224.7856 -1.5048089e-06 -2.0930611e-06 -1.4373518e-06 -9.8401371e-07 -2224.7856 0 Loop time of 2.37335 on 1 procs for 761 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 = -2224.78186238 -2224.78555156 -2224.78555156 Force two-norm initial, final = 3.55047 9.01952e-09 Force max component initial, final = 3.38764 6.9112e-09 Final line search alpha, max atom move = 1 6.9112e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7307 | 1.7307 | 1.7307 | 0.0 | 72.92 Neigh | 0.37625 | 0.37625 | 0.37625 | 0.0 | 15.85 Comm | 0.083384 | 0.083384 | 0.083384 | 0.0 | 3.51 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.03 Other | | 0.182 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 236 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326185 -2225.1836 -2225.1836 -583.36596 339.87117 -301.33273 -1788.6363 -2225.1836 0 1326200 -2225.1935 -2225.1935 119.62996 143.93757 38.722178 176.23012 -2225.1935 0 1326300 -2225.1956 -2225.1956 -144.6518 3.1344133 -185.80438 -251.28543 -2225.1956 0 1326400 -2225.1957 -2225.1957 1.335291 -0.55736004 2.0794203 2.4838127 -2225.1957 0 1326500 -2225.1957 -2225.1957 1.3667112 2.2904674 0.34742783 1.4622383 -2225.1957 0 1326600 -2225.1957 -2225.1957 -0.18331568 -0.49620584 -0.1941031 0.1403619 -2225.1957 0 1326700 -2225.1957 -2225.1957 0.36784554 0.31561562 0.30678261 0.48113839 -2225.1957 0 1326800 -2225.1957 -2225.1957 -0.01507278 -0.087152275 0.048063254 -0.006129319 -2225.1957 0 1326900 -2225.1957 -2225.1957 0.12979641 0.048767399 -0.091358353 0.43198019 -2225.1957 0 1327000 -2225.1957 -2225.1957 0.03011502 0.042180243 0.024297577 0.023867239 -2225.1957 0 1327095 -2225.1957 -2225.1957 -0.0040359279 -0.0045249747 -0.001862868 -0.0057199409 -2225.1957 0 Loop time of 2.48821 on 1 procs for 910 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.18363546 -2225.19569663 -2225.19569663 Force two-norm initial, final = 6.21136 2.8475e-05 Force max component initial, final = 5.90608 1.88875e-05 Final line search alpha, max atom move = 1 1.88875e-05 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8398 | 1.8398 | 1.8398 | 0.0 | 73.94 Neigh | 0.31437 | 0.31437 | 0.31437 | 0.0 | 12.63 Comm | 0.076321 | 0.076321 | 0.076321 | 0.0 | 3.07 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.04 Other | | 0.2565 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 270 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327095 -2225.7627 -2225.7627 -845.15328 431.03231 -431.48871 -2535.0034 -2225.7627 0 1327100 -2225.7784 -2225.7784 501.36872 1428.2726 1110.535 -1034.7014 -2225.7784 0 1327200 -2225.7871 -2225.7871 -23.644371 -33.453994 -19.223288 -18.255831 -2225.7871 0 1327300 -2225.7872 -2225.7872 -2.0484821 0.83296047 1.0408252 -8.019232 -2225.7872 0 1327400 -2225.7872 -2225.7872 10.330596 14.320544 14.512322 2.1589231 -2225.7872 0 1327500 -2225.7872 -2225.7872 -0.044765916 -0.0062634551 0.072158436 -0.20019273 -2225.7872 0 1327598 -2225.7872 -2225.7872 -0.035399891 -0.094383615 0.063915215 -0.075731272 -2225.7872 0 Loop time of 1.96685 on 1 procs for 503 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 = -2225.76269361 -2225.7871826 -2225.7871826 Force two-norm initial, final = 8.77621 0.000497887 Force max component initial, final = 8.36937 0.000311535 Final line search alpha, max atom move = 1 0.000311535 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1344 | 1.1344 | 1.1344 | 0.0 | 57.68 Neigh | 0.55616 | 0.55616 | 0.55616 | 0.0 | 28.28 Comm | 0.1006 | 0.1006 | 0.1006 | 0.0 | 5.11 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.03 Other | | 0.175 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48472 ave 48472 max 48472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48472 Ave neighs/atom = 417.862 Neighbor list builds = 318 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327598 -2226.5061 -2226.5061 -1120.6702 537.78746 -614.3806 -3285.4175 -2226.5061 0 1327600 -2226.5081 -2226.5081 -319.39436 -436.60187 -422.84987 -98.731333 -2226.5081 0 1327700 -2226.5458 -2226.5458 -133.2892 -117.21716 -146.85288 -135.79755 -2226.5458 0 1327800 -2226.5463 -2226.5463 1.7106028 -3.2008986 35.098015 -26.765308 -2226.5463 0 1327900 -2226.5464 -2226.5464 -2.5522086 -1.5853873 -3.8420313 -2.2292072 -2226.5464 0 1328000 -2226.5464 -2226.5464 4.8184547 4.1889665 5.2514046 5.0149932 -2226.5464 0 1328100 -2226.5464 -2226.5464 0.18448202 0.007348944 0.53153142 0.014565704 -2226.5464 0 1328200 -2226.5464 -2226.5464 -2.4933166 -6.6248115 -0.061014701 -0.79412365 -2226.5464 0 1328300 -2226.5464 -2226.5464 0.067605779 0.061128101 0.076790755 0.06489848 -2226.5464 0 1328400 -2226.5464 -2226.5464 -0.028554669 -0.034478434 -0.004178228 -0.047007344 -2226.5464 0 1328500 -2226.5464 -2226.5464 -0.008649033 0.0011616129 -0.0042264174 -0.022882295 -2226.5464 0 1328600 -2226.5464 -2226.5464 -0.02290473 -0.012762181 -0.042490803 -0.013461205 -2226.5464 0 1328700 -2226.5464 -2226.5464 -0.030286933 -0.042222721 0.039043064 -0.087681142 -2226.5464 0 1328758 -2226.5464 -2226.5464 -0.0017096253 -0.0039203942 -0.002761367 0.0015528854 -2226.5464 0 Loop time of 4.29029 on 1 procs for 1160 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.50605463 -2226.54641382 -2226.54641382 Force two-norm initial, final = 11.3832 2.03301e-05 Force max component initial, final = 10.8447 1.29365e-05 Final line search alpha, max atom move = 1 1.29365e-05 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7402 | 2.7402 | 2.7402 | 0.0 | 63.87 Neigh | 0.92082 | 0.92082 | 0.92082 | 0.0 | 21.46 Comm | 0.23053 | 0.23053 | 0.23053 | 0.0 | 5.37 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.017371 | 0.017371 | 0.017371 | 0.0 | 0.40 Other | | 0.3811 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 470 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328758 -2227.3912 -2227.3912 -1311.6005 639.93302 -755.44621 -3819.2883 -2227.3912 0 1328800 -2227.4432 -2227.4432 31.364425 -172.11769 156.44649 109.76448 -2227.4432 0 1328900 -2227.4469 -2227.4469 67.778401 140.4015 120.58301 -57.649308 -2227.4469 0 1329000 -2227.447 -2227.447 0.40812085 -1.509206 1.6483112 1.0852574 -2227.447 0 1329100 -2227.447 -2227.447 0.34064577 0.29798254 -0.17123255 0.89518732 -2227.447 0 1329200 -2227.447 -2227.447 0.32499643 0.561043 0.23202412 0.18192216 -2227.447 0 1329300 -2227.447 -2227.447 -0.00052852983 -0.20401667 0.48314363 -0.28071255 -2227.447 0 1329400 -2227.447 -2227.447 -0.041092514 0.53266189 -1.1214737 0.46553429 -2227.447 0 1329500 -2227.447 -2227.447 0.0098613772 0.021855008 -0.011023365 0.018752488 -2227.447 0 1329600 -2227.447 -2227.447 0.011325559 0.019281018 0.0027751941 0.011920464 -2227.447 0 1329700 -2227.447 -2227.447 -0.012727841 -0.010752529 -0.026554801 -0.00087619467 -2227.447 0 1329800 -2227.447 -2227.447 -0.0096329632 -0.0026279597 0.0069996425 -0.033270572 -2227.447 0 1329900 -2227.447 -2227.447 0.00036791003 0.00043599109 0.00043773309 0.0002300059 -2227.447 0 1329968 -2227.447 -2227.447 -2.8807946e-05 -4.2017868e-05 -3.8584517e-05 -5.8214536e-06 -2227.447 0 Loop time of 4.11692 on 1 procs for 1210 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 = -2227.3912306 -2227.44697054 -2227.44697054 Force two-norm initial, final = 13.2657 2.41992e-07 Force max component initial, final = 12.6036 1.38605e-07 Final line search alpha, max atom move = 1 1.38605e-07 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0539 | 3.0539 | 3.0539 | 0.0 | 74.18 Neigh | 0.60769 | 0.60769 | 0.60769 | 0.0 | 14.76 Comm | 0.14014 | 0.14014 | 0.14014 | 0.0 | 3.40 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.03 Other | | 0.3135 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 342 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329968 -2228.3715 -2228.3715 -1468.7686 734.27581 -917.14266 -4223.439 -2228.3715 0 1330000 -2228.4325 -2228.4325 -80.197129 -77.661517 -27.784053 -135.14582 -2228.4325 0 1330100 -2228.4383 -2228.4383 73.937341 110.60142 187.38333 -76.172732 -2228.4383 0 1330200 -2228.4388 -2228.4388 -7.6692059 24.907964 -10.006724 -37.908858 -2228.4388 0 1330300 -2228.4388 -2228.4388 0.48251301 -3.2859848 1.8043731 2.9291507 -2228.4388 0 1330400 -2228.4388 -2228.4388 0.50897546 0.49593749 0.20499095 0.82599795 -2228.4388 0 1330500 -2228.4388 -2228.4388 -0.16128531 -1.4952961 0.89109649 0.12034366 -2228.4388 0 1330600 -2228.4388 -2228.4388 -0.25431373 -0.37508153 -0.15347315 -0.23438651 -2228.4388 0 1330700 -2228.4388 -2228.4388 0.0043842413 -0.018699965 0.012486727 0.019365962 -2228.4388 0 1330800 -2228.4388 -2228.4388 -0.010453873 -0.016237282 -0.018572916 0.0034485802 -2228.4388 0 1330900 -2228.4388 -2228.4388 0.005951357 0.008920813 0.002982086 0.005951172 -2228.4388 0 1330958 -2228.4388 -2228.4388 -0.0050582327 -0.0020772244 -0.0080945077 -0.0050029659 -2228.4388 0 Loop time of 3.49933 on 1 procs for 990 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 = -2228.37154196 -2228.43881727 -2228.43881727 Force two-norm initial, final = 14.7253 3.24641e-05 Force max component initial, final = 13.9331 2.66968e-05 Final line search alpha, max atom move = 1 2.66968e-05 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2745 | 2.2745 | 2.2745 | 0.0 | 65.00 Neigh | 0.77216 | 0.77216 | 0.77216 | 0.0 | 22.07 Comm | 0.13698 | 0.13698 | 0.13698 | 0.0 | 3.91 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.03 Other | | 0.3143 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 400 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330958 -2229.3627 -2229.3627 -1390.4205 871.81505 -977.5431 -4065.5334 -2229.3627 0 1331000 -2229.4231 -2229.4231 -94.653351 -233.85003 -56.879023 6.7689981 -2229.4231 0 1331100 -2229.4279 -2229.4279 -5.5666666 -18.334671 6.1707508 -4.5360793 -2229.4279 0 1331200 -2229.4281 -2229.4281 2.4182957 3.0077777 3.3921149 0.85499432 -2229.4281 0 1331300 -2229.4281 -2229.4281 -0.67828955 -0.6336165 0.53968514 -1.9409373 -2229.4281 0 1331400 -2229.4281 -2229.4281 -6.8700846 5.0635753 -13.62146 -12.052369 -2229.4281 0 1331500 -2229.4281 -2229.4281 -0.21916108 -1.0871506 -0.46239113 0.89205849 -2229.4281 0 1331600 -2229.4281 -2229.4281 0.6146356 0.68286142 0.34802635 0.81301904 -2229.4281 0 1331700 -2229.4281 -2229.4281 -0.35951852 -0.2434939 0.17882017 -1.0138818 -2229.4281 0 1331800 -2229.4281 -2229.4281 -0.0048935169 -0.0094229168 0.004406366 -0.0096639998 -2229.4281 0 1331900 -2229.4281 -2229.4281 -0.0061528878 -0.01109346 -0.0022895261 -0.0050756774 -2229.4281 0 1331941 -2229.4281 -2229.4281 0.003460086 0.0023872092 0.009517351 -0.0015243021 -2229.4281 0 Loop time of 3.2093 on 1 procs for 983 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.36265398 -2229.42814191 -2229.42814191 Force two-norm initial, final = 14.3528 3.37743e-05 Force max component initial, final = 13.4077 3.13806e-05 Final line search alpha, max atom move = 1 3.13806e-05 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1964 | 2.1964 | 2.1964 | 0.0 | 68.44 Neigh | 0.58625 | 0.58625 | 0.58625 | 0.0 | 18.27 Comm | 0.13691 | 0.13691 | 0.13691 | 0.0 | 4.27 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.010092 | 0.010092 | 0.010092 | 0.0 | 0.31 Other | | 0.2794 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 364 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331941 -2230.2216 -2230.2216 -1210.2104 921.19759 -1040.3205 -3511.5082 -2230.2216 0 1332000 -2230.2675 -2230.2675 -28.777597 105.57965 -18.362105 -173.55034 -2230.2675 0 1332100 -2230.2697 -2230.2697 -17.368488 -37.510079 25.987006 -40.58239 -2230.2697 0 1332200 -2230.2698 -2230.2698 4.6891369 0.66801145 7.9276779 5.4717212 -2230.2698 0 1332300 -2230.2699 -2230.2699 -6.8592424 -11.847636 -5.9341539 -2.7959371 -2230.2699 0 1332400 -2230.2699 -2230.2699 -1.3804179 -1.1788785 -0.34363308 -2.6187421 -2230.2699 0 1332500 -2230.2699 -2230.2699 -0.27830732 -0.24413042 -0.36729014 -0.22350138 -2230.2699 0 1332600 -2230.2699 -2230.2699 0.12191363 0.17599694 0.11301679 0.076727155 -2230.2699 0 1332700 -2230.2699 -2230.2699 -0.025518095 -0.028754357 -0.0082148501 -0.039585079 -2230.2699 0 1332769 -2230.2699 -2230.2699 0.0015487997 0.00063396541 0.0029055535 0.0011068802 -2230.2699 0 Loop time of 3.03018 on 1 procs for 828 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 = -2230.22160441 -2230.2698608 -2230.2698608 Force two-norm initial, final = 12.6732 1.18906e-05 Force max component initial, final = 11.577 9.57793e-06 Final line search alpha, max atom move = 1 9.57793e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8917 | 1.8917 | 1.8917 | 0.0 | 62.43 Neigh | 0.68841 | 0.68841 | 0.68841 | 0.0 | 22.72 Comm | 0.15169 | 0.15169 | 0.15169 | 0.0 | 5.01 Output | 0.008352 | 0.008352 | 0.008352 | 0.0 | 0.28 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.03 Other | | 0.2891 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 420 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332769 -2230.7561 -2230.7561 -710.71779 991.70523 -1006.7764 -2117.0822 -2230.7561 0 1332800 -2230.7719 -2230.7719 156.01689 277.09855 188.62879 2.3233236 -2230.7719 0 1332900 -2230.7738 -2230.7738 9.6078418 60.338743 -48.525318 17.010101 -2230.7738 0 1333000 -2230.7742 -2230.7742 0.93010056 -0.75604232 2.811451 0.73489305 -2230.7742 0 1333100 -2230.7742 -2230.7742 -0.89547717 -2.2409897 0.21444384 -0.65988567 -2230.7742 0 1333200 -2230.7742 -2230.7742 -0.95699172 -1.63453 -0.12207464 -1.1143705 -2230.7742 0 1333300 -2230.7742 -2230.7742 -2.0359265 -2.6485224 -3.8168887 0.3576315 -2230.7742 0 1333400 -2230.7742 -2230.7742 -0.050719286 -0.3086931 0.097475857 0.059059387 -2230.7742 0 1333500 -2230.7742 -2230.7742 -0.0019291068 -0.0019385956 -0.00088051077 -0.002968214 -2230.7742 0 1333534 -2230.7742 -2230.7742 -0.0019296751 0.0055381839 -0.0055564884 -0.0057707206 -2230.7742 0 Loop time of 2.77741 on 1 procs for 765 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 = -2230.75605795 -2230.77419787 -2230.77419787 Force two-norm initial, final = 8.5156 3.21587e-05 Force max component initial, final = 6.97795 1.90214e-05 Final line search alpha, max atom move = 1 1.90214e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7159 | 1.7159 | 1.7159 | 0.0 | 61.78 Neigh | 0.70623 | 0.70623 | 0.70623 | 0.0 | 25.43 Comm | 0.13593 | 0.13593 | 0.13593 | 0.0 | 4.89 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.03 Other | | 0.2183 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 366 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333534 -2230.7616 -2230.7616 35.649846 977.34369 -873.12345 2.729303 -2230.7616 0 1333600 -2230.762 -2230.762 0.29241076 0.10474482 0.45928723 0.31320024 -2230.762 0 1333700 -2230.762 -2230.762 -0.012625773 -0.012013757 -0.019103191 -0.0067603723 -2230.762 0 1333789 -2230.762 -2230.762 0.012314482 0.01037876 0.016530608 0.010034078 -2230.762 0 Loop time of 0.698283 on 1 procs for 255 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 = -2230.76156185 -2230.76196491 -2230.76196491 Force two-norm initial, final = 4.31898 7.96539e-05 Force max component initial, final = 3.22087 5.44845e-05 Final line search alpha, max atom move = 1 5.44845e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56911 | 0.56911 | 0.56911 | 0.0 | 81.50 Neigh | 0.015304 | 0.015304 | 0.015304 | 0.0 | 2.19 Comm | 0.033793 | 0.033793 | 0.033793 | 0.0 | 4.84 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.04 Other | | 0.07977 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333789 -2230.134 -2230.134 936.06746 860.66057 -664.06145 2611.6033 -2230.134 0 1333800 -2230.1531 -2230.1531 203.78774 1196.2506 -1033.9615 449.07414 -2230.1531 0 1333900 -2230.1585 -2230.1585 39.583054 119.65149 -37.636919 36.734594 -2230.1585 0 1334000 -2230.1587 -2230.1587 -1.9552985 4.8547835 0.83635709 -11.557036 -2230.1587 0 1334100 -2230.1587 -2230.1587 0.088766194 0.010386108 0.81495392 -0.55904145 -2230.1587 0 1334200 -2230.1587 -2230.1587 0.41178641 0.67037461 0.16666836 0.39831624 -2230.1587 0 1334300 -2230.1587 -2230.1587 0.61248443 0.52369116 0.36025871 0.95350341 -2230.1587 0 1334400 -2230.1587 -2230.1587 0.061321274 0.11472547 0.0700115 -0.00077315339 -2230.1587 0 1334500 -2230.1587 -2230.1587 -0.44527184 -0.42090818 -0.46361037 -0.45129696 -2230.1587 0 1334549 -2230.1587 -2230.1587 -0.11595626 0.13550043 -0.20030215 -0.28306706 -2230.1587 0 Loop time of 2.75539 on 1 procs for 760 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 = -2230.13399072 -2230.15865802 -2230.15865802 Force two-norm initial, final = 9.49649 0.00123507 Force max component initial, final = 8.60669 0.000932825 Final line search alpha, max atom move = 1 0.000932825 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7614 | 1.7614 | 1.7614 | 0.0 | 63.93 Neigh | 0.67612 | 0.67612 | 0.67612 | 0.0 | 24.54 Comm | 0.083727 | 0.083727 | 0.083727 | 0.0 | 3.04 Output | 0.010117 | 0.010117 | 0.010117 | 0.0 | 0.37 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.03 Other | | 0.2231 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 Neighbor list builds = 339 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334549 -2228.9586 -2228.9586 1803.086 667.05468 -392.458 5134.6614 -2228.9586 0 1334600 -2229.0437 -2229.0437 -148.73354 -41.56914 -199.90143 -204.73006 -2229.0437 0 1334700 -2229.0473 -2229.0473 -18.791562 -4.8655339 -36.352551 -15.1566 -2229.0473 0 1334800 -2229.0474 -2229.0474 -5.1720111 -7.1158789 -4.1660167 -4.2341376 -2229.0474 0 1334900 -2229.0474 -2229.0474 -0.21373076 -0.16163704 -0.099455808 -0.38009943 -2229.0474 0 1335000 -2229.0474 -2229.0474 0.22109959 -0.30126153 0.068245473 0.89631484 -2229.0474 0 1335100 -2229.0474 -2229.0474 -0.1043275 0.31885972 -0.050177002 -0.58166522 -2229.0474 0 1335200 -2229.0474 -2229.0474 0.19073439 0.21739599 0.39095421 -0.036147025 -2229.0474 0 1335300 -2229.0474 -2229.0474 0.058144079 0.11438905 0.128558 -0.068514817 -2229.0474 0 1335400 -2229.0474 -2229.0474 0.20790255 0.40574974 0.23832027 -0.020362366 -2229.0474 0 1335499 -2229.0474 -2229.0474 -0.045196547 -0.083751007 -0.048130469 -0.0037081656 -2229.0474 0 Loop time of 3.14857 on 1 procs for 950 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 = -2228.95858597 -2229.04737211 -2229.04737211 Force two-norm initial, final = 17.4746 0.00032225 Force max component initial, final = 16.9246 0.000276163 Final line search alpha, max atom move = 1 0.000276163 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0791 | 2.0791 | 2.0791 | 0.0 | 66.03 Neigh | 0.64699 | 0.64699 | 0.64699 | 0.0 | 20.55 Comm | 0.11734 | 0.11734 | 0.11734 | 0.0 | 3.73 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.03 Other | | 0.3039 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 333 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335499 -2227.4617 -2227.4617 2405.2807 385.07126 -144.27226 6975.0432 -2227.4617 0 1335500 -2227.4691 -2227.4691 -1365.048 -1651.6858 -1758.4762 -684.9821 -2227.4691 0 1335600 -2227.613 -2227.613 73.568491 161.25825 -34.989783 94.437006 -2227.613 0 1335700 -2227.6158 -2227.6158 -18.790533 -11.567842 8.0396108 -52.843368 -2227.6158 0 1335800 -2227.6162 -2227.6162 5.4980707 -3.9447626 -1.7392401 22.178215 -2227.6162 0 1335900 -2227.6162 -2227.6162 -6.6363092 -3.1620858 -7.5342199 -9.2126219 -2227.6162 0 1336000 -2227.6162 -2227.6162 -0.80389651 -1.0081832 -0.69277088 -0.71073549 -2227.6162 0 1336100 -2227.6162 -2227.6162 -0.010131319 -0.66244648 0.43005984 0.20199268 -2227.6162 0 1336128 -2227.6162 -2227.6162 -0.050504156 -0.042666436 0.0961563 -0.20500233 -2227.6162 0 Loop time of 2.55889 on 1 procs for 629 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 = -2227.46166383 -2227.61619586 -2227.61619586 Force two-norm initial, final = 23.5164 0.000799435 Force max component initial, final = 22.9987 0.000675891 Final line search alpha, max atom move = 1 0.000675891 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.408 | 1.408 | 1.408 | 0.0 | 55.02 Neigh | 0.82915 | 0.82915 | 0.82915 | 0.0 | 32.40 Comm | 0.12573 | 0.12573 | 0.12573 | 0.0 | 4.91 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.03 Other | | 0.1952 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 442 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336128 -2225.8742 -2225.8742 2618.85 56.715797 16.094785 7783.7394 -2225.8742 0 1336200 -2226.0568 -2226.0568 -96.681141 -19.38006 -23.087552 -247.57581 -2226.0568 0 1336300 -2226.0625 -2226.0625 -8.226253 -24.102638 -0.90744549 0.33132497 -2226.0625 0 1336400 -2226.0627 -2226.0627 -8.1715992 5.9782024 -23.950143 -6.5428567 -2226.0627 0 1336500 -2226.0627 -2226.0627 0.52850407 0.85005038 0.55922237 0.17623944 -2226.0627 0 1336600 -2226.0627 -2226.0627 -0.52635371 -1.212595 -0.13076186 -0.23570429 -2226.0627 0 1336700 -2226.0627 -2226.0627 0.0080540899 0.0044176153 0.047931318 -0.028186664 -2226.0627 0 1336800 -2226.0627 -2226.0627 -0.002085607 -0.0036511506 -0.0019352936 -0.00067037689 -2226.0627 0 1336900 -2226.0627 -2226.0627 -2.9272123e-07 8.019458e-05 -4.9799497e-07 -8.0574749e-05 -2226.0627 0 1337000 -2226.0627 -2226.0627 -8.0136269e-07 -3.5630404e-07 5.3539826e-07 -2.5831823e-06 -2226.0627 0 1337032 -2226.0627 -2226.0627 -5.5090354e-07 1.1413639e-07 -1.0253136e-06 -7.415334e-07 -2226.0627 0 Loop time of 2.86254 on 1 procs for 904 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 = -2225.87415666 -2226.06270828 -2226.06270828 Force two-norm initial, final = 26.2079 4.27427e-09 Force max component initial, final = 25.677 3.38391e-09 Final line search alpha, max atom move = 1 3.38391e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8676 | 1.8676 | 1.8676 | 0.0 | 65.24 Neigh | 0.6264 | 0.6264 | 0.6264 | 0.0 | 21.88 Comm | 0.13246 | 0.13246 | 0.13246 | 0.0 | 4.63 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.03 Other | | 0.2349 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 382 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337032 -2224.3462 -2224.3462 2626.4433 -136.34256 103.9746 7911.698 -2224.3462 0 1337100 -2224.5287 -2224.5287 -46.082143 -52.203502 -37.161262 -48.881666 -2224.5287 0 1337200 -2224.5349 -2224.5349 -3.640268 6.1968449 -18.056748 0.93909882 -2224.5349 0 1337300 -2224.5353 -2224.5353 -63.746188 -105.79712 -66.015818 -19.425627 -2224.5353 0 1337400 -2224.5354 -2224.5354 -2.9783617 -5.9626097 -1.2674957 -1.7049796 -2224.5354 0 1337500 -2224.5354 -2224.5354 -0.0021755439 0.28248518 -0.037398188 -0.25161362 -2224.5354 0 1337600 -2224.5354 -2224.5354 -0.057586913 -0.014303949 -0.18705751 0.028600719 -2224.5354 0 1337700 -2224.5354 -2224.5354 0.024404549 -0.0024232679 0.11468512 -0.039048201 -2224.5354 0 1337724 -2224.5354 -2224.5354 -0.067479283 -0.21668832 -0.022522914 0.036773381 -2224.5354 0 Loop time of 2.47282 on 1 procs for 692 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 = -2224.34615788 -2224.53537502 -2224.53537502 Force two-norm initial, final = 26.6395 0.000947087 Force max component initial, final = 26.1128 0.000715652 Final line search alpha, max atom move = 1 0.000715652 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5547 | 1.5547 | 1.5547 | 0.0 | 62.87 Neigh | 0.64059 | 0.64059 | 0.64059 | 0.0 | 25.91 Comm | 0.082275 | 0.082275 | 0.082275 | 0.0 | 3.33 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.03 Other | | 0.1943 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 366 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337724 -2222.9544 -2222.9544 2447.5555 -286.14121 151.51665 7477.2911 -2222.9544 0 1337800 -2223.1183 -2223.1183 -38.167315 -37.053924 -22.492614 -54.955407 -2223.1183 0 1337900 -2223.1219 -2223.1219 0.1601125 -4.839897 -9.445438 14.765672 -2223.1219 0 1338000 -2223.1221 -2223.1221 -1.3094645 11.757807 -6.3612161 -9.3249843 -2223.1221 0 1338100 -2223.1221 -2223.1221 0.16494274 -0.53528726 -1.319962 2.3500775 -2223.1221 0 1338193 -2223.1221 -2223.1221 0.019369589 0.039908115 0.056734878 -0.038534226 -2223.1221 0 Loop time of 1.91515 on 1 procs for 469 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 = -2222.95440116 -2223.12212244 -2223.12212244 Force two-norm initial, final = 25.1939 0.000384881 Force max component initial, final = 24.6923 0.000187443 Final line search alpha, max atom move = 1 0.000187443 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0732 | 1.0732 | 1.0732 | 0.0 | 56.04 Neigh | 0.61109 | 0.61109 | 0.61109 | 0.0 | 31.91 Comm | 0.092675 | 0.092675 | 0.092675 | 0.0 | 4.84 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.03 Other | | 0.1375 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 316 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338193 -2223.5612 -2223.5612 -705.89077 -151.95284 189.58428 -2155.3038 -2223.5612 0 1338200 -2223.5721 -2223.5721 -57.013908 -96.715889 -87.375738 13.049904 -2223.5721 0 1338300 -2223.5772 -2223.5772 -35.067157 -14.238842 7.1879198 -98.150549 -2223.5772 0 1338400 -2223.5775 -2223.5775 -13.831054 -10.046362 -41.716258 10.269457 -2223.5775 0 1338500 -2223.5776 -2223.5776 -1.6090999 -4.7291401 -0.82606499 0.72790554 -2223.5776 0 1338600 -2223.5776 -2223.5776 -0.69434377 -1.6513655 -0.81684656 0.38518076 -2223.5776 0 1338700 -2223.5776 -2223.5776 0.29836623 0.21945067 0.72115248 -0.045504456 -2223.5776 0 1338800 -2223.5776 -2223.5776 0.087232531 0.4024525 0.26517724 -0.40593215 -2223.5776 0 1338900 -2223.5776 -2223.5776 -0.010312839 0.086052672 -0.044874412 -0.072116778 -2223.5776 0 1339000 -2223.5776 -2223.5776 -0.00035419263 -0.0018194921 -0.00046847582 0.00122539 -2223.5776 0 1339012 -2223.5776 -2223.5776 -0.00039231479 -0.00089308347 0.00070234367 -0.00098620458 -2223.5776 0 Loop time of 2.84554 on 1 procs for 819 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 = -2223.56124824 -2223.57755496 -2223.57755496 Force two-norm initial, final = 7.29687 1.14504e-05 Force max component initial, final = 7.12123 3.2585e-06 Final line search alpha, max atom move = 1 3.2585e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8017 | 1.8017 | 1.8017 | 0.0 | 63.32 Neigh | 0.64983 | 0.64983 | 0.64983 | 0.0 | 22.84 Comm | 0.14413 | 0.14413 | 0.14413 | 0.0 | 5.07 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.03 Other | | 0.2488 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 336 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339012 -2222.1947 -2222.1947 2196.0051 -377.80993 232.70226 6733.1229 -2222.1947 0 1339100 -2222.3275 -2222.3275 272.53546 344.1981 109.01109 364.39717 -2222.3275 0 1339200 -2222.3289 -2222.3289 15.155823 39.402258 -23.390585 29.455795 -2222.3289 0 1339300 -2222.3292 -2222.3292 -3.9781762 -13.02151 -7.5237545 8.6107355 -2222.3292 0 1339400 -2222.3292 -2222.3292 -8.5707716 -9.31994 5.9252659 -22.317641 -2222.3292 0 1339500 -2222.3292 -2222.3292 -1.9696921 -0.23780988 -2.1633114 -3.5079552 -2222.3292 0 1339600 -2222.3292 -2222.3292 -0.25675349 -0.2507688 -0.16406926 -0.35542241 -2222.3292 0 1339700 -2222.3292 -2222.3292 0.027993666 -0.061479764 0.31138928 -0.16592852 -2222.3292 0 1339800 -2222.3292 -2222.3292 0.013120817 -0.011640093 0.0058680631 0.045134483 -2222.3292 0 1339900 -2222.3292 -2222.3292 -0.00012458353 -0.0062740515 0.00082058005 0.0050797209 -2222.3292 0 1340000 -2222.3292 -2222.3292 -0.00032938765 0.0043712917 -0.00040107688 -0.0049583778 -2222.3292 0 1340045 -2222.3292 -2222.3292 0.00012476251 0.00037292883 -0.0012609448 0.0012623035 -2222.3292 0 Loop time of 3.36509 on 1 procs for 1033 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 = -2222.19469618 -2222.32918699 -2222.32918699 Force two-norm initial, final = 22.7044 6.04617e-06 Force max component initial, final = 22.2427 4.16988e-06 Final line search alpha, max atom move = 1 4.16988e-06 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3667 | 2.3667 | 2.3667 | 0.0 | 70.33 Neigh | 0.6103 | 0.6103 | 0.6103 | 0.0 | 18.14 Comm | 0.15298 | 0.15298 | 0.15298 | 0.0 | 4.55 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.03 Other | | 0.2338 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 365 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340045 -2221.1533 -2221.1533 1853.652 -432.36911 195.29686 5798.0284 -2221.1533 0 1340100 -2221.2503 -2221.2503 -245.2127 -117.06019 -137.25241 -481.3255 -2221.2503 0 1340200 -2221.2547 -2221.2547 -29.777986 -56.847766 -24.770631 -7.7155596 -2221.2547 0 1340300 -2221.2547 -2221.2547 -8.7209691 -0.18625731 -11.328396 -14.648254 -2221.2547 0 1340400 -2221.2547 -2221.2547 -0.43243797 -4.5620741 7.2888012 -4.024041 -2221.2547 0 1340500 -2221.2547 -2221.2547 1.5463815 1.1553997 0.44968208 3.0340628 -2221.2547 0 1340579 -2221.2547 -2221.2547 0.005789062 0.02944618 -0.025842681 0.013763687 -2221.2547 0 Loop time of 1.99097 on 1 procs for 534 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.15328878 -2221.25472188 -2221.25472188 Force two-norm initial, final = 19.5819 0.000185967 Force max component initial, final = 19.1629 9.7369e-05 Final line search alpha, max atom move = 1 9.7369e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1943 | 1.1943 | 1.1943 | 0.0 | 59.99 Neigh | 0.59645 | 0.59645 | 0.59645 | 0.0 | 29.96 Comm | 0.08336 | 0.08336 | 0.08336 | 0.0 | 4.19 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.03 Other | | 0.1162 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 314 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340579 -2220.2877 -2220.2877 1535.1621 -419.48328 174.47917 4850.4903 -2220.2877 0 1340600 -2220.3503 -2220.3503 -689.42445 -1688.9705 728.48055 -1107.7834 -2220.3503 0 1340700 -2220.3593 -2220.3593 -10.679886 -5.0571364 -16.167933 -10.814589 -2220.3593 0 1340800 -2220.3595 -2220.3595 -3.1240788 -9.8776396 -9.3464824 9.8518855 -2220.3595 0 1340900 -2220.3596 -2220.3596 -8.3777319 -4.9939827 -22.741067 2.6018543 -2220.3596 0 1341000 -2220.3596 -2220.3596 -11.763724 -12.983109 -21.868357 -0.43970822 -2220.3596 0 1341074 -2220.3596 -2220.3596 0.046994179 -0.025938567 0.03810154 0.12881956 -2220.3596 0 Loop time of 1.60562 on 1 procs for 495 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 = -2220.28768802 -2220.35955855 -2220.35955855 Force two-norm initial, final = 16.4006 0.000586679 Force max component initial, final = 16.038 0.000425936 Final line search alpha, max atom move = 1 0.000425936 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8468 | 0.8468 | 0.8468 | 0.0 | 52.74 Neigh | 0.61199 | 0.61199 | 0.61199 | 0.0 | 38.12 Comm | 0.047791 | 0.047791 | 0.047791 | 0.0 | 2.98 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.03 Other | | 0.09836 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 396 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341074 -2219.5957 -2219.5957 1244.0202 -344.1755 156.33096 3919.9051 -2219.5957 0 1341100 -2219.6381 -2219.6381 -117.96056 -78.202358 -37.581152 -238.09817 -2219.6381 0 1341200 -2219.6423 -2219.6423 -52.643779 -60.286288 45.337987 -142.98303 -2219.6423 0 1341300 -2219.6428 -2219.6428 -21.069781 -12.133978 -17.841975 -33.233389 -2219.6428 0 1341400 -2219.6428 -2219.6428 -0.4307953 -0.5270829 -0.34968374 -0.41561926 -2219.6428 0 1341500 -2219.6428 -2219.6428 -0.70499343 -1.3631605 0.70007974 -1.4518996 -2219.6428 0 1341600 -2219.6428 -2219.6428 -0.1252507 -0.24067232 0.25466011 -0.38973989 -2219.6428 0 1341700 -2219.6428 -2219.6428 -0.1405885 -0.1583445 -0.16487308 -0.098547911 -2219.6428 0 1341721 -2219.6428 -2219.6428 0.12876837 0.089767013 0.11193947 0.18459865 -2219.6428 0 Loop time of 2.47853 on 1 procs for 647 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 = -2219.59567521 -2219.64283511 -2219.64283511 Force two-norm initial, final = 13.256 0.000994972 Force max component initial, final = 12.9658 0.000610592 Final line search alpha, max atom move = 1 0.000610592 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.525 | 1.525 | 1.525 | 0.0 | 61.53 Neigh | 0.67056 | 0.67056 | 0.67056 | 0.0 | 27.05 Comm | 0.12493 | 0.12493 | 0.12493 | 0.0 | 5.04 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.03 Other | | 0.1571 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 334 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341721 -2219.0722 -2219.0722 927.98995 -286.81697 108.11548 2962.6713 -2219.0722 0 1341800 -2219.0989 -2219.0989 -14.521918 -39.653758 -8.0253592 4.1133643 -2219.0989 0 1341900 -2219.0995 -2219.0995 0.48260387 4.2109799 -7.7623141 4.9991458 -2219.0995 0 1342000 -2219.0995 -2219.0995 -4.0438399 -6.2183096 0.35847204 -6.2716822 -2219.0995 0 1342100 -2219.0996 -2219.0996 0.2736485 0.21833613 0.08412811 0.51848126 -2219.0996 0 1342200 -2219.0996 -2219.0996 -0.58063514 -0.92200132 -0.41417472 -0.4057294 -2219.0996 0 1342300 -2219.0996 -2219.0996 0.31325525 2.4601967 -0.4098371 -1.1105938 -2219.0996 0 1342353 -2219.0996 -2219.0996 0.023114311 0.027014294 0.064318577 -0.021989937 -2219.0996 0 Loop time of 2.82669 on 1 procs for 632 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 = -2219.0722053 -2219.09955138 -2219.09955138 Force two-norm initial, final = 10.0268 0.000269374 Force max component initial, final = 9.80249 0.000212853 Final line search alpha, max atom move = 1 0.000212853 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7678 | 1.7678 | 1.7678 | 0.0 | 62.54 Neigh | 0.72939 | 0.72939 | 0.72939 | 0.0 | 25.80 Comm | 0.10107 | 0.10107 | 0.10107 | 0.0 | 3.58 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.03 Other | | 0.2274 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 319 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342353 -2218.7117 -2218.7117 639.12889 -222.49281 93.6062 2046.2733 -2218.7117 0 1342400 -2218.7242 -2218.7242 -144.64655 -32.221919 -242.35472 -159.363 -2218.7242 0 1342500 -2218.7248 -2218.7248 1.2233111 12.463165 -4.3813466 -4.4118848 -2218.7248 0 1342600 -2218.7248 -2218.7248 10.433282 18.465145 11.63633 1.1983719 -2218.7248 0 1342700 -2218.7249 -2218.7249 0.36773116 0.6705637 0.0086002998 0.42402948 -2218.7249 0 1342800 -2218.7249 -2218.7249 2.4440917 1.2603598 3.3636013 2.7083141 -2218.7249 0 1342900 -2218.7249 -2218.7249 0.075886527 0.59160545 0.21108755 -0.57503341 -2218.7249 0 1343000 -2218.7249 -2218.7249 0.16402399 0.30033689 0.074970155 0.11676493 -2218.7249 0 1343100 -2218.7249 -2218.7249 0.068156698 0.10724965 0.047291743 0.049928699 -2218.7249 0 1343200 -2218.7249 -2218.7249 0.086550551 0.13675267 0.1255749 -0.0026759093 -2218.7249 0 1343248 -2218.7249 -2218.7249 0.07364631 -0.039537125 0.14344065 0.1170354 -2218.7249 0 Loop time of 3.77455 on 1 procs for 895 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 = -2218.71168362 -2218.72485369 -2218.72485369 Force two-norm initial, final = 6.93521 0.000849495 Force max component initial, final = 6.772 0.000474776 Final line search alpha, max atom move = 1 0.000474776 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3548 | 2.3548 | 2.3548 | 0.0 | 62.39 Neigh | 0.83113 | 0.83113 | 0.83113 | 0.0 | 22.02 Comm | 0.17397 | 0.17397 | 0.17397 | 0.0 | 4.61 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.03 Other | | 0.4132 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 351 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343248 -2218.51 -2218.51 383.31197 -75.070276 53.716756 1171.2894 -2218.51 0 1343300 -2218.514 -2218.514 -83.840485 -113.33647 -81.057119 -57.127863 -2218.514 0 1343400 -2218.5142 -2218.5142 1.2289774 -10.797415 10.005952 4.4783959 -2218.5142 0 1343500 -2218.5142 -2218.5142 0.41738453 0.9624961 0.56945301 -0.27979552 -2218.5142 0 1343600 -2218.5142 -2218.5142 -0.3807172 -1.5361102 0.80353172 -0.40957316 -2218.5142 0 1343700 -2218.5142 -2218.5142 0.46328261 1.1373221 -0.41397842 0.66650417 -2218.5142 0 1343800 -2218.5142 -2218.5142 -0.20365473 -0.5550782 -0.58917478 0.53328881 -2218.5142 0 1343900 -2218.5142 -2218.5142 -0.23179904 -0.31745177 0.13804895 -0.5159943 -2218.5142 0 1344000 -2218.5142 -2218.5142 -0.050601814 -0.218811 -0.14297127 0.20997683 -2218.5142 0 1344080 -2218.5142 -2218.5142 0.022075704 -0.0038967566 0.020414544 0.049709323 -2218.5142 0 Loop time of 2.58619 on 1 procs for 832 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 = -2218.50996017 -2218.5142165 -2218.5142165 Force two-norm initial, final = 3.95254 0.000243043 Force max component initial, final = 3.87693 0.000164537 Final line search alpha, max atom move = 1 0.000164537 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6714 | 1.6714 | 1.6714 | 0.0 | 64.63 Neigh | 0.57836 | 0.57836 | 0.57836 | 0.0 | 22.36 Comm | 0.099997 | 0.099997 | 0.099997 | 0.0 | 3.87 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.04 Other | | 0.2352 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 238 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344080 -2218.4657 -2218.4657 70.856984 -32.250734 5.6105731 239.21111 -2218.4657 0 1344100 -2218.4659 -2218.4659 -15.810408 3.3331574 -26.590195 -24.174185 -2218.4659 0 1344200 -2218.466 -2218.466 -0.62015679 -0.65658547 -0.27530155 -0.92858336 -2218.466 0 1344300 -2218.466 -2218.466 0.42350943 1.1087657 0.47381162 -0.31204905 -2218.466 0 1344400 -2218.466 -2218.466 -0.037375385 -0.038242194 -0.040442126 -0.033441833 -2218.466 0 1344500 -2218.466 -2218.466 0.00039786545 1.0169287e-05 0.00045081246 0.0007326146 -2218.466 0 1344600 -2218.466 -2218.466 2.0339743e-06 -1.4200702e-05 4.1436753e-05 -2.1134128e-05 -2218.466 0 1344615 -2218.466 -2218.466 -1.95608e-05 -4.8944063e-05 5.2713488e-05 -6.2451825e-05 -2218.466 0 Loop time of 1.54542 on 1 procs for 535 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.46574014 -2218.46595249 -2218.46595249 Force two-norm initial, final = 0.815335 3.16157e-07 Force max component initial, final = 0.791859 2.06734e-07 Final line search alpha, max atom move = 1 2.06734e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2163 | 1.2163 | 1.2163 | 0.0 | 78.71 Neigh | 0.12475 | 0.12475 | 0.12475 | 0.0 | 8.07 Comm | 0.048788 | 0.048788 | 0.048788 | 0.0 | 3.16 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.04 Other | | 0.1547 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344615 -2218.5775 -2218.5775 -178.76461 67.879193 -21.854739 -582.3183 -2218.5775 0 1344700 -2218.5787 -2218.5787 -0.93010277 -6.0271235 4.2313695 -0.99455427 -2218.5787 0 1344800 -2218.5787 -2218.5787 0.62308203 1.2903566 0.50269212 0.076197346 -2218.5787 0 1344900 -2218.5787 -2218.5787 0.046163843 -0.27179533 0.88828198 -0.47799511 -2218.5787 0 1345000 -2218.5787 -2218.5787 0.50331018 0.0047403208 0.88699875 0.61819146 -2218.5787 0 1345100 -2218.5787 -2218.5787 -0.017485443 0.012910742 -0.069022961 0.0036558896 -2218.5787 0 1345200 -2218.5787 -2218.5787 0.011473928 -0.0042689285 0.018352005 0.020338707 -2218.5787 0 1345300 -2218.5787 -2218.5787 -0.00019442993 0.0040894816 0.01575983 -0.020432601 -2218.5787 0 1345400 -2218.5787 -2218.5787 -0.010170447 -0.0068045253 -0.012947975 -0.010758839 -2218.5787 0 1345500 -2218.5787 -2218.5787 -4.3418473e-07 -4.332616e-06 9.9493951e-06 -6.9193333e-06 -2218.5787 0 1345600 -2218.5787 -2218.5787 1.4904594e-07 -1.1152931e-06 -6.5209063e-07 2.2145215e-06 -2218.5787 0 1345700 -2218.5787 -2218.5787 1.7625974e-08 -1.0444048e-08 3.4486407e-08 2.8835564e-08 -2218.5787 0 1345761 -2218.5787 -2218.5787 -2.4012749e-08 -4.6870123e-09 -3.4355435e-08 -3.2995799e-08 -2218.5787 0 Loop time of 3.77276 on 1 procs for 1146 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 = -2218.5775424 -2218.5786787 -2218.5786787 Force two-norm initial, final = 1.97535 2.12647e-10 Force max component initial, final = 1.92768 1.13724e-10 Final line search alpha, max atom move = 1 1.13724e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8476 | 2.8476 | 2.8476 | 0.0 | 75.48 Neigh | 0.43468 | 0.43468 | 0.43468 | 0.0 | 11.52 Comm | 0.12779 | 0.12779 | 0.12779 | 0.0 | 3.39 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 0.04 Other | | 0.361 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 192 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345761 -2218.8466 -2218.8466 -422.43556 174.82747 -33.656285 -1408.4779 -2218.8466 0 1345800 -2218.8527 -2218.8527 -12.724418 -3.2251748 18.478335 -53.426414 -2218.8527 0 1345900 -2218.8533 -2218.8533 -1.4412176 -25.652276 19.178286 2.1503373 -2218.8533 0 1346000 -2218.8533 -2218.8533 0.59693139 0.90851628 1.2165089 -0.33423102 -2218.8533 0 1346100 -2218.8533 -2218.8533 0.10481304 -0.32822545 0.4036113 0.23905328 -2218.8533 0 1346200 -2218.8533 -2218.8533 0.082794539 0.054044256 0.29336007 -0.099020707 -2218.8533 0 1346300 -2218.8533 -2218.8533 0.02161324 0.009493581 0.039886555 0.015459583 -2218.8533 0 1346400 -2218.8533 -2218.8533 0.01409517 0.008606542 0.011381777 0.022297189 -2218.8533 0 1346495 -2218.8533 -2218.8533 -6.6745197e-05 -4.1737054e-05 -3.6885774e-05 -0.00012161276 -2218.8533 0 Loop time of 2.64542 on 1 procs for 734 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 = -2218.84659068 -2218.85333385 -2218.85333385 Force two-norm initial, final = 4.77942 5.09783e-07 Force max component initial, final = 4.66234 4.02564e-07 Final line search alpha, max atom move = 1 4.02564e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7606 | 1.7606 | 1.7606 | 0.0 | 66.55 Neigh | 0.52675 | 0.52675 | 0.52675 | 0.0 | 19.91 Comm | 0.085375 | 0.085375 | 0.085375 | 0.0 | 3.23 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.03 Other | | 0.2717 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 228 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346495 -2219.2762 -2219.2762 -700.21429 208.75148 -81.508369 -2227.886 -2219.2762 0 1346500 -2219.2871 -2219.2871 -741.26174 -275.84787 -343.86708 -1604.0702 -2219.2871 0 1346600 -2219.2932 -2219.2932 -3.634379 -32.727871 1.3887658 20.435968 -2219.2932 0 1346700 -2219.2933 -2219.2933 -12.556537 -12.900756 -24.774896 0.0060413123 -2219.2933 0 1346800 -2219.2933 -2219.2933 1.381701 -0.50659005 5.6828539 -1.0311609 -2219.2933 0 1346900 -2219.2933 -2219.2933 -0.42375057 0.15897427 0.20387961 -1.6341056 -2219.2933 0 1347000 -2219.2933 -2219.2933 -0.15272564 -0.55946362 -0.8193987 0.92068541 -2219.2933 0 1347100 -2219.2933 -2219.2933 0.018162989 0.026476462 0.0063370817 0.021675423 -2219.2933 0 1347200 -2219.2933 -2219.2933 -0.00579933 -0.0062986894 -0.0083854318 -0.0027138688 -2219.2933 0 1347239 -2219.2933 -2219.2933 -0.048064231 -0.038705123 -0.079284758 -0.026202811 -2219.2933 0 Loop time of 2.54917 on 1 procs for 744 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.27616955 -2219.29330563 -2219.29330563 Force two-norm initial, final = 7.53783 0.000307029 Force max component initial, final = 7.3739 0.000262373 Final line search alpha, max atom move = 1 0.000262373 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7085 | 1.7085 | 1.7085 | 0.0 | 67.02 Neigh | 0.57955 | 0.57955 | 0.57955 | 0.0 | 22.73 Comm | 0.077935 | 0.077935 | 0.077935 | 0.0 | 3.06 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.03 Other | | 0.1821 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 281 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347239 -2219.8708 -2219.8708 -958.41649 255.36268 -111.54965 -3019.0625 -2219.8708 0 1347300 -2219.9019 -2219.9019 9.7594451 449.95216 -189.50211 -231.17171 -2219.9019 0 1347400 -2219.9029 -2219.9029 29.98541 -52.04629 67.572736 74.429784 -2219.9029 0 1347500 -2219.903 -2219.903 0.24824685 0.1985691 0.16561047 0.38056098 -2219.903 0 1347600 -2219.903 -2219.903 0.43665128 -0.30264579 1.1819143 0.43068532 -2219.903 0 1347700 -2219.903 -2219.903 -0.15783506 -0.046680548 -0.42449606 -0.0023285648 -2219.903 0 1347800 -2219.903 -2219.903 -0.1078275 -0.01346788 -0.10352093 -0.20649368 -2219.903 0 1347900 -2219.903 -2219.903 -0.03601693 -0.12067478 -0.061459476 0.074083468 -2219.903 0 1348000 -2219.903 -2219.903 0.070467459 0.079964811 0.080967562 0.050470002 -2219.903 0 1348100 -2219.903 -2219.903 0.27986679 0.34062345 0.084261181 0.41471574 -2219.903 0 1348200 -2219.903 -2219.903 0.026584733 -0.016392057 0.073309312 0.022836943 -2219.903 0 1348300 -2219.903 -2219.903 0.23164962 0.083426266 -0.18016383 0.79168643 -2219.903 0 1348400 -2219.903 -2219.903 0.07685891 0.1166443 0.024929078 0.089003347 -2219.903 0 1348500 -2219.903 -2219.903 0.001535727 -0.0034923006 0.026581267 -0.018481786 -2219.903 0 1348600 -2219.903 -2219.903 -0.0015999806 0.00034503553 -0.003843519 -0.0013014584 -2219.903 0 1348635 -2219.903 -2219.903 5.832569e-05 0.0005081606 -0.0001841018 -0.00014908173 -2219.903 0 Loop time of 2.5245 on 1 procs for 1396 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 = -2219.87084991 -2219.90298223 -2219.90298223 Force two-norm initial, final = 10.2066 2.05858e-06 Force max component initial, final = 9.99065 1.68112e-06 Final line search alpha, max atom move = 1 1.68112e-06 Iterations, force evaluations = 1396 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7937 | 1.7937 | 1.7937 | 0.0 | 71.05 Neigh | 0.36099 | 0.36099 | 0.36099 | 0.0 | 14.30 Comm | 0.080801 | 0.080801 | 0.080801 | 0.0 | 3.20 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.06 Other | | 0.2873 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 296 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348635 -2220.6361 -2220.6361 -1207.5525 310.89391 -148.9319 -3784.6196 -2220.6361 0 1348700 -2220.6861 -2220.6861 -231.60999 -213.51447 -464.51661 -16.798892 -2220.6861 0 1348800 -2220.6877 -2220.6877 51.621888 88.599428 85.829979 -19.563744 -2220.6877 0 1348900 -2220.6877 -2220.6877 0.047419656 0.10128759 0.35263673 -0.31166535 -2220.6877 0 1349000 -2220.6877 -2220.6877 -0.31441333 -0.7424967 0.10909956 -0.30984287 -2220.6877 0 1349100 -2220.6877 -2220.6877 0.02222905 0.16276593 -0.02232319 -0.073755593 -2220.6877 0 1349200 -2220.6877 -2220.6877 -0.008069976 0.013064161 0.0076055567 -0.044879646 -2220.6877 0 1349300 -2220.6877 -2220.6877 0.00020123044 4.131766e-05 9.9635831e-05 0.00046273783 -2220.6877 0 1349400 -2220.6877 -2220.6877 -1.0958137e-06 3.9610401e-06 -6.5450667e-06 -7.0341439e-07 -2220.6877 0 1349433 -2220.6877 -2220.6877 2.7038738e-08 1.0173152e-07 1.0936038e-08 -3.1551347e-08 -2220.6877 0 Loop time of 1.75138 on 1 procs for 798 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 = -2220.63612142 -2220.68772114 -2220.68772114 Force two-norm initial, final = 12.7929 4.13373e-09 Force max component initial, final = 12.5208 9.64761e-10 Final line search alpha, max atom move = 1 9.64761e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 58.22 Neigh | 0.5321 | 0.5321 | 0.5321 | 0.0 | 30.38 Comm | 0.077116 | 0.077116 | 0.077116 | 0.0 | 4.40 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.05 Other | | 0.1215 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 376 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349433 -2221.576 -2221.576 -1444.5129 338.34526 -160.01348 -4511.8706 -2221.576 0 1349500 -2221.6493 -2221.6493 225.15445 -198.36269 889.75678 -15.930748 -2221.6493 0 1349600 -2221.651 -2221.651 7.668429 -23.626484 25.536873 21.094898 -2221.651 0 1349700 -2221.651 -2221.651 2.576072 2.6499507 2.5306079 2.5476573 -2221.651 0 1349800 -2221.651 -2221.651 -1.6772133 -1.2912027 0.35479196 -4.0952291 -2221.651 0 1349900 -2221.651 -2221.651 0.57814334 1.9162792 -1.154551 0.97270181 -2221.651 0 1350000 -2221.651 -2221.651 0.13491762 -4.6657276 6.8277919 -1.7573115 -2221.651 0 1350100 -2221.651 -2221.651 -0.079629157 -0.31706835 -0.21963537 0.29781625 -2221.651 0 1350200 -2221.651 -2221.651 -0.034078264 -0.00087301011 -0.058564952 -0.042796832 -2221.651 0 1350300 -2221.651 -2221.651 -0.00076434581 -0.0011632371 -0.00050302887 -0.00062677146 -2221.651 0 1350323 -2221.651 -2221.651 -0.002742067 -0.0010219072 0.0014111652 -0.0086154589 -2221.651 0 Loop time of 3.01155 on 1 procs for 890 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 = -2221.5759633 -2221.65104091 -2221.65104091 Force two-norm initial, final = 15.2402 2.91579e-05 Force max component initial, final = 14.9219 2.84936e-05 Final line search alpha, max atom move = 1 2.84936e-05 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.859 | 1.859 | 1.859 | 0.0 | 61.73 Neigh | 0.81083 | 0.81083 | 0.81083 | 0.0 | 26.92 Comm | 0.098623 | 0.098623 | 0.098623 | 0.0 | 3.27 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.03 Other | | 0.2419 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 376 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350323 -2222.6919 -2222.6919 -1685.0596 331.82138 -200.33293 -5186.6672 -2222.6919 0 1350400 -2222.7883 -2222.7883 145.19578 233.76857 -61.774591 263.59335 -2222.7883 0 1350500 -2222.793 -2222.793 -28.755017 -32.53817 -27.676679 -26.050202 -2222.793 0 1350600 -2222.7933 -2222.7933 1.8925561 4.844625 0.9254199 -0.092376642 -2222.7933 0 1350700 -2222.7933 -2222.7933 -0.22334231 0.57500275 0.19057659 -1.4356063 -2222.7933 0 1350800 -2222.7933 -2222.7933 2.4671839 3.1682254 1.4120315 2.8212947 -2222.7933 0 1350900 -2222.7933 -2222.7933 0.45444861 -0.088838914 1.0174145 0.43477028 -2222.7933 0 1351000 -2222.7933 -2222.7933 0.4123412 0.89356645 0.052905034 0.29055213 -2222.7933 0 1351100 -2222.7933 -2222.7933 -0.047776873 -0.02985883 0.092077064 -0.20554885 -2222.7933 0 1351136 -2222.7933 -2222.7933 0.0025449182 -0.0063401509 0.030757674 -0.016782769 -2222.7933 0 Loop time of 3.07563 on 1 procs for 813 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 = -2222.69193068 -2222.79331578 -2222.79331578 Force two-norm initial, final = 17.5071 0.000146528 Force max component initial, final = 17.1469 0.000101643 Final line search alpha, max atom move = 1 0.000101643 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8937 | 1.8937 | 1.8937 | 0.0 | 61.57 Neigh | 0.83032 | 0.83032 | 0.83032 | 0.0 | 27.00 Comm | 0.13939 | 0.13939 | 0.13939 | 0.0 | 4.53 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.03 Other | | 0.2112 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 456 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351136 -2223.9739 -2223.9739 -1897.8459 300.34922 -192.56073 -5801.3263 -2223.9739 0 1351200 -2224.0974 -2224.0974 -295.07972 -465.18446 -98.041189 -322.01353 -2224.0974 0 1351300 -2224.1013 -2224.1013 -25.13583 -54.98737 -15.347977 -5.0721438 -2224.1013 0 1351400 -2224.1015 -2224.1015 0.99103192 -0.38149904 2.8314424 0.52315243 -2224.1015 0 1351500 -2224.1015 -2224.1015 -1.2432739 -1.977024 -0.53991034 -1.2128874 -2224.1015 0 1351600 -2224.1015 -2224.1015 0.055845434 0.12945642 0.57461909 -0.5365392 -2224.1015 0 1351700 -2224.1015 -2224.1015 0.0049512273 -0.020339209 -0.013448268 0.048641159 -2224.1015 0 1351800 -2224.1015 -2224.1015 -0.00070786302 -0.00088234212 -0.0022330152 0.00099176825 -2224.1015 0 1351900 -2224.1015 -2224.1015 7.2675599e-06 6.524682e-06 8.798876e-06 6.4791218e-06 -2224.1015 0 1351927 -2224.1015 -2224.1015 -8.6264691e-07 -7.4415773e-07 -2.2631671e-07 -1.6174663e-06 -2224.1015 0 Loop time of 2.53846 on 1 procs for 791 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 = -2223.97387971 -2224.10148489 -2224.10148489 Force two-norm initial, final = 19.5577 6.13756e-09 Force max component initial, final = 19.1703 5.34502e-09 Final line search alpha, max atom move = 1 5.34502e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7055 | 1.7055 | 1.7055 | 0.0 | 67.19 Neigh | 0.50672 | 0.50672 | 0.50672 | 0.0 | 19.96 Comm | 0.12988 | 0.12988 | 0.12988 | 0.0 | 5.12 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.03 Other | | 0.1953 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 356 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351927 -2225.3902 -2225.3902 -2022.6386 220.07786 -172.64264 -6115.351 -2225.3902 0 1352000 -2225.5327 -2225.5327 -170.25452 -69.505015 -391.29402 -49.964522 -2225.5327 0 1352100 -2225.5368 -2225.5368 0.235327 3.6690026 3.2517972 -6.2148188 -2225.5368 0 1352200 -2225.5373 -2225.5373 -10.931555 -15.727634 -27.614144 10.547114 -2225.5373 0 1352300 -2225.5373 -2225.5373 -1.07252 0.53867388 -2.2088011 -1.5474327 -2225.5373 0 1352400 -2225.5373 -2225.5373 0.16891484 0.20030928 0.23181234 0.07462289 -2225.5373 0 1352500 -2225.5373 -2225.5373 -0.24170325 -0.53317765 0.50939005 -0.70132215 -2225.5373 0 1352600 -2225.5373 -2225.5373 -0.025937563 -0.03245344 -0.032903473 -0.012455777 -2225.5373 0 1352700 -2225.5373 -2225.5373 -0.00051128948 0.018674731 -0.016500168 -0.003708432 -2225.5373 0 1352710 -2225.5373 -2225.5373 -0.0030497745 -0.0022087209 -0.00092934997 -0.0060112527 -2225.5373 0 Loop time of 2.47091 on 1 procs for 783 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 = -2225.39017504 -2225.53727548 -2225.53727548 Force two-norm initial, final = 20.6067 2.15418e-05 Force max component initial, final = 20.198 1.98551e-05 Final line search alpha, max atom move = 1 1.98551e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5258 | 1.5258 | 1.5258 | 0.0 | 61.75 Neigh | 0.66367 | 0.66367 | 0.66367 | 0.0 | 26.86 Comm | 0.13212 | 0.13212 | 0.13212 | 0.0 | 5.35 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0098302 | 0.0098302 | 0.0098302 | 0.0 | 0.40 Other | | 0.1393 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 426 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352710 -2226.8722 -2226.8722 -2070.4051 90.820506 -126.46885 -6175.5669 -2226.8722 0 1352800 -2227.0235 -2227.0235 -41.183316 -121.15164 19.030629 -21.428934 -2227.0235 0 1352900 -2227.025 -2227.025 -13.707914 13.318397 -31.604305 -22.837835 -2227.025 0 1353000 -2227.0251 -2227.0251 -0.60193982 1.5774789 -1.7629694 -1.620329 -2227.0251 0 1353100 -2227.0251 -2227.0251 -0.19540676 -7.8876285 -4.5428651 11.844273 -2227.0251 0 1353200 -2227.0251 -2227.0251 0.031385633 0.065531825 -0.089400491 0.11802557 -2227.0251 0 1353288 -2227.0251 -2227.0251 -0.0019467337 -0.0056874381 -0.0050114147 0.0048586516 -2227.0251 0 Loop time of 1.7443 on 1 procs for 578 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 = -2226.87217451 -2227.02510608 -2227.02510608 Force two-norm initial, final = 20.7956 4.80771e-05 Force max component initial, final = 20.3864 1.87631e-05 Final line search alpha, max atom move = 1 1.87631e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0747 | 1.0747 | 1.0747 | 0.0 | 61.61 Neigh | 0.48296 | 0.48296 | 0.48296 | 0.0 | 27.69 Comm | 0.070009 | 0.070009 | 0.070009 | 0.0 | 4.01 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.04 Other | | 0.1158 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 403 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353288 -2228.3031 -2228.3031 -1948.8968 -72.797893 -22.446351 -5751.4461 -2228.3031 0 1353300 -2228.411 -2228.411 241.84145 423.15151 259.17757 43.195279 -2228.411 0 1353400 -2228.4358 -2228.4358 -232.37795 -197.57521 -352.23298 -147.32566 -2228.4358 0 1353500 -2228.4372 -2228.4372 3.1486491 13.670777 -23.094105 18.869275 -2228.4372 0 1353600 -2228.4372 -2228.4372 -0.46567737 9.615991 -7.8831028 -3.1299204 -2228.4372 0 1353700 -2228.4372 -2228.4372 5.8016669 7.6839022 10.875362 -1.1542639 -2228.4372 0 1353800 -2228.4372 -2228.4372 1.2133383 2.0305347 2.2882981 -0.67881795 -2228.4372 0 1353900 -2228.4372 -2228.4372 -0.21874366 0.074214425 -0.35171445 -0.37873094 -2228.4372 0 1354000 -2228.4372 -2228.4372 -0.019317293 -0.025192429 -0.012320329 -0.020439121 -2228.4372 0 1354100 -2228.4372 -2228.4372 0.016100856 0.00095083669 0.033941774 0.013409957 -2228.4372 0 1354161 -2228.4372 -2228.4372 -0.0062909684 -0.0066804892 -0.012465679 0.00027326312 -2228.4372 0 Loop time of 2.79144 on 1 procs for 873 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.30306761 -2228.43720586 -2228.43720586 Force two-norm initial, final = 19.365 4.71036e-05 Force max component initial, final = 18.9766 4.11124e-05 Final line search alpha, max atom move = 1 4.11124e-05 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7577 | 1.7577 | 1.7577 | 0.0 | 62.97 Neigh | 0.75602 | 0.75602 | 0.75602 | 0.0 | 27.08 Comm | 0.082935 | 0.082935 | 0.082935 | 0.0 | 2.97 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.04 Other | | 0.1936 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 446 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354161 -2229.5024 -2229.5024 -1613.818 -310.28034 150.35498 -4681.5286 -2229.5024 0 1354200 -2229.5821 -2229.5821 -55.213919 -75.546192 61.692849 -151.78841 -2229.5821 0 1354300 -2229.5902 -2229.5902 0.69632325 -4.7392969 -17.594213 24.42248 -2229.5902 0 1354400 -2229.5908 -2229.5908 -14.306931 -9.2583383 -35.945788 2.2833329 -2229.5908 0 1354500 -2229.5908 -2229.5908 -1.7858287 -2.4652001 -1.0384394 -1.8538467 -2229.5908 0 1354600 -2229.5908 -2229.5908 0.5327666 -0.42930513 1.4054525 0.6221524 -2229.5908 0 1354700 -2229.5908 -2229.5908 -0.020431049 0.030208938 -0.23622295 0.14472086 -2229.5908 0 1354800 -2229.5908 -2229.5908 -0.019187444 -0.060379003 0.070046812 -0.067230142 -2229.5908 0 1354900 -2229.5908 -2229.5908 0.19157065 -0.24938222 0.2514963 0.57259788 -2229.5908 0 1355000 -2229.5908 -2229.5908 0.12831091 0.49111276 -0.28605208 0.17987204 -2229.5908 0 1355049 -2229.5908 -2229.5908 -0.06108464 -0.1851091 -0.027059597 0.028914778 -2229.5908 0 Loop time of 1.93945 on 1 procs for 888 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 = -2229.50239027 -2229.590816 -2229.590816 Force two-norm initial, final = 15.8022 0.000789173 Force max component initial, final = 15.4393 0.000610205 Final line search alpha, max atom move = 1 0.000610205 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.338 | 1.338 | 1.338 | 0.0 | 68.99 Neigh | 0.39309 | 0.39309 | 0.39309 | 0.0 | 20.27 Comm | 0.069814 | 0.069814 | 0.069814 | 0.0 | 3.60 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.05 Other | | 0.1374 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 394 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355049 -2230.2557 -2230.2557 -998.8925 -545.044 380.24958 -2831.8831 -2230.2557 0 1355100 -2230.2862 -2230.2862 -461.14551 -720.35765 -375.44701 -287.63185 -2230.2862 0 1355200 -2230.2877 -2230.2877 22.333463 35.732802 5.2823195 25.985266 -2230.2877 0 1355300 -2230.2877 -2230.2877 -0.99318291 -1.4972486 -1.5698577 0.08755757 -2230.2877 0 1355400 -2230.2877 -2230.2877 0.87612089 0.44150863 1.6472988 0.53955524 -2230.2877 0 1355500 -2230.2877 -2230.2877 -1.1035865 1.0646364 -2.2834125 -2.0919835 -2230.2877 0 1355523 -2230.2877 -2230.2877 -0.036437091 -0.034593417 0.0030410724 -0.077758928 -2230.2877 0 Loop time of 1.19778 on 1 procs for 474 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 = -2230.25574542 -2230.28769677 -2230.28769677 Force two-norm initial, final = 9.78624 0.00033799 Force max component initial, final = 9.33595 0.000256363 Final line search alpha, max atom move = 1 0.000256363 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66018 | 0.66018 | 0.66018 | 0.0 | 55.12 Neigh | 0.40996 | 0.40996 | 0.40996 | 0.0 | 34.23 Comm | 0.049156 | 0.049156 | 0.049156 | 0.0 | 4.10 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.04 Other | | 0.07786 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 350 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355523 -2230.4058 -2230.4058 -210.2403 -770.67491 632.70857 -492.75455 -2230.4058 0 1355600 -2230.4069 -2230.4069 -4.3839748 -3.5603213 -8.3063566 -1.2852465 -2230.4069 0 1355700 -2230.4069 -2230.4069 1.6834011 1.2225354 1.8807726 1.9468954 -2230.4069 0 1355800 -2230.4069 -2230.4069 -0.13423941 -1.8663339 0.76685518 0.69676053 -2230.4069 0 1355900 -2230.4069 -2230.4069 0.017114304 -0.047651739 -0.064643865 0.16363852 -2230.4069 0 1356000 -2230.4069 -2230.4069 -0.019036953 -0.023338988 0.0015156079 -0.035287478 -2230.4069 0 1356100 -2230.4069 -2230.4069 -0.0007677002 -0.013208452 -0.010006157 0.020911508 -2230.4069 0 1356120 -2230.4069 -2230.4069 0.040981074 -0.002673117 0.040571373 0.085044967 -2230.4069 0 Loop time of 1.185 on 1 procs for 597 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 = -2230.40581933 -2230.40689927 -2230.40689927 Force two-norm initial, final = 3.68063 0.00031401 Force max component initial, final = 2.54017 0.000280311 Final line search alpha, max atom move = 1 0.000280311 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84148 | 0.84148 | 0.84148 | 0.0 | 71.01 Neigh | 0.18394 | 0.18394 | 0.18394 | 0.0 | 15.52 Comm | 0.050909 | 0.050909 | 0.050909 | 0.0 | 4.30 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.06 Other | | 0.1078 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 170 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356120 -2229.9656 -2229.9656 628.17808 -900.99419 866.12614 1919.4023 -2229.9656 0 1356200 -2229.979 -2229.979 -10.332374 -35.927875 -1.8407637 6.7715161 -2229.979 0 1356300 -2229.9793 -2229.9793 -5.8432952 -8.5509493 -6.0213666 -2.9575697 -2229.9793 0 1356400 -2229.9793 -2229.9793 1.3099206 1.9736539 -0.71346925 2.6695772 -2229.9793 0 1356500 -2229.9793 -2229.9793 -0.75903703 -0.578146 -0.10421271 -1.5947524 -2229.9793 0 1356600 -2229.9794 -2229.9794 0.22598684 0.32111434 0.13983848 0.2170077 -2229.9794 0 1356700 -2229.9794 -2229.9794 0.22122275 0.20243688 0.079092625 0.38213874 -2229.9794 0 1356800 -2229.9794 -2229.9794 0.13800201 0.13135572 0.052839147 0.22981116 -2229.9794 0 1356900 -2229.9794 -2229.9794 0.064717641 0.011140146 0.042400417 0.14061236 -2229.9794 0 1357000 -2229.9794 -2229.9794 -0.014210325 -0.017266499 -0.01426103 -0.011103446 -2229.9794 0 1357037 -2229.9794 -2229.9794 0.012165377 0.011600224 0.017229221 0.0076666849 -2229.9794 0 Loop time of 2.52202 on 1 procs for 917 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 = -2229.96557259 -2229.97935025 -2229.97935025 Force two-norm initial, final = 7.66465 8.4931e-05 Force max component initial, final = 6.32615 5.67861e-05 Final line search alpha, max atom move = 1 5.67861e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5435 | 1.5435 | 1.5435 | 0.0 | 61.20 Neigh | 0.57465 | 0.57465 | 0.57465 | 0.0 | 22.79 Comm | 0.13651 | 0.13651 | 0.13651 | 0.0 | 5.41 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.04 Other | | 0.2662 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 354 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357037 -2229.112 -2229.112 1257.9035 -963.95407 1000.0154 3737.6491 -2229.112 0 1357100 -2229.1595 -2229.1595 -200.98328 -356.00597 190.89029 -437.83417 -2229.1595 0 1357200 -2229.1612 -2229.1612 -11.509156 -16.238707 -23.932794 5.6440334 -2229.1612 0 1357300 -2229.1612 -2229.1612 -4.0742576 -0.41901541 -9.5925236 -2.2112338 -2229.1612 0 1357400 -2229.1612 -2229.1612 -0.41425998 0.23800478 -1.4995815 0.018796836 -2229.1612 0 1357500 -2229.1612 -2229.1612 0.006626549 0.030276784 -0.0085965414 -0.0018005954 -2229.1612 0 1357600 -2229.1612 -2229.1612 0.001219706 0.0047523316 -0.00083371971 -0.00025949379 -2229.1612 0 1357700 -2229.1612 -2229.1612 0.00023059706 0.00015660071 0.0010052921 -0.00047010164 -2229.1612 0 1357800 -2229.1612 -2229.1612 2.8315477e-05 3.8570196e-05 2.1758195e-05 2.461804e-05 -2229.1612 0 1357900 -2229.1612 -2229.1612 8.1613672e-09 6.689136e-08 -9.2048513e-08 4.9641255e-08 -2229.1612 0 1357919 -2229.1612 -2229.1612 -2.6977693e-09 -1.8462928e-09 -1.6823076e-08 1.0576061e-08 -2229.1612 0 Loop time of 2.06375 on 1 procs for 882 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 = -2229.11201561 -2229.16121564 -2229.16121564 Force two-norm initial, final = 13.3953 2.19127e-10 Force max component initial, final = 12.3204 5.54614e-11 Final line search alpha, max atom move = 1 5.54614e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.266 | 1.266 | 1.266 | 0.0 | 61.34 Neigh | 0.53446 | 0.53446 | 0.53446 | 0.0 | 25.90 Comm | 0.090514 | 0.090514 | 0.090514 | 0.0 | 4.39 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.04 Other | | 0.1717 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 317 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357919 -2228.0722 -2228.0722 1644.1548 -885.72567 1018.6669 4799.5232 -2228.0722 0 1358000 -2228.1463 -2228.1463 0.75890962 -16.682222 9.2575437 9.7014075 -2228.1463 0 1358100 -2228.1488 -2228.1488 0.62649857 -2.7636373 5.1335463 -0.49041326 -2228.1488 0 1358200 -2228.1488 -2228.1488 -1.0051096 -0.50090523 -2.7597907 0.24536699 -2228.1488 0 1358300 -2228.1488 -2228.1488 -1.1037734 1.0810481 -6.33526 1.9428916 -2228.1488 0 1358400 -2228.1488 -2228.1488 0.010785658 0.54194717 -0.62524064 0.11565045 -2228.1488 0 1358500 -2228.1488 -2228.1488 0.35381546 0.51176286 0.073123962 0.47655955 -2228.1488 0 1358600 -2228.1488 -2228.1488 -0.051701397 -0.015299091 -0.11250864 -0.027296463 -2228.1488 0 1358610 -2228.1488 -2228.1488 -0.082846277 -0.11536982 -0.23991646 0.10674745 -2228.1488 0 Loop time of 2.21193 on 1 procs for 691 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.07218134 -2228.14884205 -2228.14884205 Force two-norm initial, final = 16.7587 0.000952807 Force max component initial, final = 15.8246 0.000791214 Final line search alpha, max atom move = 1 0.000791214 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4355 | 1.4355 | 1.4355 | 0.0 | 64.90 Neigh | 0.54873 | 0.54873 | 0.54873 | 0.0 | 24.81 Comm | 0.057056 | 0.057056 | 0.057056 | 0.0 | 2.58 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.03 Other | | 0.1697 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 356 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358610 -2227.0158 -2227.0158 1723.4198 -829.07024 940.98718 5058.3425 -2227.0158 0 1358700 -2227.0975 -2227.0975 26.686059 75.484357 -89.337595 93.911415 -2227.0975 0 1358800 -2227.0988 -2227.0988 -3.8611015 4.6581133 -2.1147976 -14.12662 -2227.0988 0 1358900 -2227.099 -2227.099 2.0518315 7.3570395 1.4849782 -2.6865232 -2227.099 0 1359000 -2227.099 -2227.099 0.25533244 0.081531922 0.48530501 0.1991604 -2227.099 0 1359100 -2227.099 -2227.099 -0.18890462 -0.24853576 -0.59605613 0.27787803 -2227.099 0 1359200 -2227.099 -2227.099 0.013495672 0.80461064 0.14346831 -0.90759193 -2227.099 0 1359300 -2227.099 -2227.099 0.034429476 -0.049278325 0.045439393 0.10712736 -2227.099 0 1359400 -2227.099 -2227.099 -0.052099913 -0.097687236 -0.098242775 0.039630272 -2227.099 0 1359500 -2227.099 -2227.099 0.03993117 0.039482954 0.029461198 0.05084936 -2227.099 0 1359550 -2227.099 -2227.099 -0.0069269433 -0.013550032 -0.010277365 0.0030465666 -2227.099 0 Loop time of 3.17598 on 1 procs for 940 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 = -2227.01575283 -2227.09898667 -2227.09898667 Force two-norm initial, final = 17.5222 8.31602e-05 Force max component initial, final = 16.6834 4.47118e-05 Final line search alpha, max atom move = 1 4.47118e-05 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0142 | 2.0142 | 2.0142 | 0.0 | 63.42 Neigh | 0.73731 | 0.73731 | 0.73731 | 0.0 | 23.22 Comm | 0.13551 | 0.13551 | 0.13551 | 0.0 | 4.27 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.03 Other | | 0.2877 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 384 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359550 -2226.046 -2226.046 1627.4902 -746.80891 819.49325 4809.7861 -2226.046 0 1359600 -2226.1167 -2226.1167 43.818125 -0.65124122 71.063941 61.041674 -2226.1167 0 1359700 -2226.1194 -2226.1194 19.036244 27.531732 26.895944 2.6810547 -2226.1194 0 1359800 -2226.1197 -2226.1197 4.1157586 4.088523 3.8199026 4.4388501 -2226.1197 0 1359900 -2226.1197 -2226.1197 0.49262201 0.092818392 -0.0098352409 1.3948829 -2226.1197 0 1360000 -2226.1197 -2226.1197 0.17740858 0.31615633 -0.065844554 0.28191398 -2226.1197 0 1360100 -2226.1197 -2226.1197 -0.044245233 -0.31710391 0.37440107 -0.19003286 -2226.1197 0 1360200 -2226.1197 -2226.1197 0.014017781 0.013524787 0.0062723708 0.022256185 -2226.1197 0 1360300 -2226.1197 -2226.1197 2.1244515e-05 6.268304e-05 -7.2775437e-05 7.3825942e-05 -2226.1197 0 1360400 -2226.1197 -2226.1197 4.1707412e-06 7.5146685e-06 6.3399374e-07 4.3635613e-06 -2226.1197 0 1360469 -2226.1197 -2226.1197 -4.9908461e-08 -1.0971409e-07 -1.408668e-08 -2.5924611e-08 -2226.1197 0 Loop time of 2.32423 on 1 procs for 919 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 = -2226.04600602 -2226.11973329 -2226.11973329 Force two-norm initial, final = 16.5938 4.42489e-10 Force max component initial, final = 15.8691 3.6214e-10 Final line search alpha, max atom move = 1 3.6214e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5589 | 1.5589 | 1.5589 | 0.0 | 67.07 Neigh | 0.51014 | 0.51014 | 0.51014 | 0.0 | 21.95 Comm | 0.080981 | 0.080981 | 0.080981 | 0.0 | 3.48 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.04 Other | | 0.173 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 353 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360469 -2225.2139 -2225.2139 1406.1265 -617.24892 682.6443 4152.9842 -2225.2139 0 1360500 -2225.2648 -2225.2648 33.907273 -58.48654 143.50319 16.70517 -2225.2648 0 1360600 -2225.2694 -2225.2694 0.96561323 71.309786 -32.157833 -36.255114 -2225.2694 0 1360700 -2225.2697 -2225.2697 6.5761216 9.3943559 0.92420664 9.4098022 -2225.2697 0 1360800 -2225.2697 -2225.2697 2.7508196 5.3160153 -1.1823825 4.1188258 -2225.2697 0 1360900 -2225.2697 -2225.2697 -1.1242287 0.9544968 -2.2637966 -2.0633862 -2225.2697 0 1361000 -2225.2697 -2225.2697 -0.22859705 0.58904682 0.82197773 -2.0968157 -2225.2697 0 1361100 -2225.2697 -2225.2697 0.65503707 0.62174707 -0.079337983 1.4227021 -2225.2697 0 1361200 -2225.2697 -2225.2697 -0.079673091 0.10763647 0.036076343 -0.38273209 -2225.2697 0 1361214 -2225.2697 -2225.2697 -0.063038499 0.058570093 0.058631397 -0.30631699 -2225.2697 0 Loop time of 2.33435 on 1 procs for 745 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 = -2225.21391653 -2225.26970312 -2225.26970312 Force two-norm initial, final = 14.3068 0.00107175 Force max component initial, final = 13.7067 0.00101095 Final line search alpha, max atom move = 1 0.00101095 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.432 | 1.432 | 1.432 | 0.0 | 61.34 Neigh | 0.64279 | 0.64279 | 0.64279 | 0.0 | 27.54 Comm | 0.096235 | 0.096235 | 0.096235 | 0.0 | 4.12 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.04 Other | | 0.1624 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 399 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361214 -2224.5445 -2224.5445 1143.6763 -480.7933 534.01248 3377.8098 -2224.5445 0 1361300 -2224.5806 -2224.5806 29.554392 -52.8901 110.28229 31.270989 -2224.5806 0 1361400 -2224.5815 -2224.5815 -4.9024115 -4.0926547 0.83208131 -11.446661 -2224.5815 0 1361500 -2224.5815 -2224.5815 -1.2718377 -1.5246192 -0.70416364 -1.5867303 -2224.5815 0 1361600 -2224.5815 -2224.5815 5.6224318 2.9954083 6.9223071 6.9495801 -2224.5815 0 1361700 -2224.5815 -2224.5815 0.26758243 0.22097753 0.44548305 0.1362867 -2224.5815 0 1361800 -2224.5815 -2224.5815 0.081181014 -0.22132863 0.5161953 -0.051323629 -2224.5815 0 1361900 -2224.5815 -2224.5815 -0.00086790701 0.10086806 -0.024775307 -0.07869647 -2224.5815 0 1362000 -2224.5815 -2224.5815 -0.030161395 -0.028355395 -0.04061102 -0.021517768 -2224.5815 0 1362061 -2224.5815 -2224.5815 -0.0042841835 -0.0099547661 0.0079437293 -0.010841514 -2224.5815 0 Loop time of 2.97626 on 1 procs for 847 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 = -2224.54446361 -2224.58147518 -2224.58147518 Force two-norm initial, final = 11.6151 5.98243e-05 Force max component initial, final = 11.1516 3.57919e-05 Final line search alpha, max atom move = 1 3.57919e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0151 | 2.0151 | 2.0151 | 0.0 | 67.71 Neigh | 0.58917 | 0.58917 | 0.58917 | 0.0 | 19.80 Comm | 0.088489 | 0.088489 | 0.088489 | 0.0 | 2.97 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.03 Other | | 0.2823 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 316 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362061 -2224.0481 -2224.0481 856.06904 -355.89576 395.52447 2528.5784 -2224.0481 0 1362100 -2224.0674 -2224.0674 22.238244 15.095853 43.803383 7.8154949 -2224.0674 0 1362200 -2224.0688 -2224.0688 -11.87507 11.400444 -43.348564 -3.6770913 -2224.0688 0 1362300 -2224.0688 -2224.0688 -0.54358405 0.58044751 4.838983 -7.0501827 -2224.0688 0 1362400 -2224.0688 -2224.0688 -0.58017764 -0.74185103 -0.69834856 -0.30033333 -2224.0688 0 1362500 -2224.0688 -2224.0688 1.4531112 0.47714895 2.2640234 1.6181614 -2224.0688 0 1362600 -2224.0688 -2224.0688 0.45299805 0.94146607 0.94785276 -0.53032467 -2224.0688 0 1362700 -2224.0688 -2224.0688 -0.12730007 -0.31625936 -0.18773253 0.12209168 -2224.0688 0 1362800 -2224.0688 -2224.0688 -0.49248838 -0.27264533 0.10603358 -1.3108534 -2224.0688 0 1362900 -2224.0688 -2224.0688 0.17396727 0.187497 0.21202944 0.12237538 -2224.0688 0 1363000 -2224.0688 -2224.0688 -0.072924852 -0.095560687 -0.068049648 -0.055164219 -2224.0688 0 1363026 -2224.0688 -2224.0688 0.04944342 0.071240126 0.081294984 -0.004204849 -2224.0688 0 Loop time of 2.62242 on 1 procs for 965 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 = -2224.04810022 -2224.06882652 -2224.06882652 Force two-norm initial, final = 8.68893 0.000457598 Force max component initial, final = 8.35 0.000268503 Final line search alpha, max atom move = 1 0.000268503 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6052 | 1.6052 | 1.6052 | 0.0 | 61.21 Neigh | 0.67146 | 0.67146 | 0.67146 | 0.0 | 25.60 Comm | 0.10712 | 0.10712 | 0.10712 | 0.0 | 4.08 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.04 Other | | 0.2373 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 351 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363026 -2223.7304 -2223.7304 504.55527 -270.34146 228.98683 1555.0205 -2223.7304 0 1363100 -2223.7387 -2223.7387 0.6642051 36.971631 2.7071657 -37.686181 -2223.7387 0 1363200 -2223.7389 -2223.7389 6.5564055 5.629374 5.4207942 8.6190482 -2223.7389 0 1363300 -2223.7389 -2223.7389 0.13701271 0.9270236 0.051650826 -0.56763629 -2223.7389 0 1363400 -2223.7389 -2223.7389 -0.24633914 -0.14979981 -0.46448462 -0.12473299 -2223.7389 0 1363500 -2223.7389 -2223.7389 0.075811098 0.13492227 0.05585752 0.036653501 -2223.7389 0 1363600 -2223.7389 -2223.7389 0.062644752 0.082022807 0.083632542 0.022278905 -2223.7389 0 1363700 -2223.7389 -2223.7389 0.21938147 0.060849229 0.25900271 0.33829246 -2223.7389 0 1363800 -2223.7389 -2223.7389 0.014827159 0.026039681 -0.027345947 0.045787742 -2223.7389 0 1363833 -2223.7389 -2223.7389 -0.0043328276 0.028371693 -0.019510007 -0.021860169 -2223.7389 0 Loop time of 2.14003 on 1 procs for 807 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 = -2223.73043629 -2223.73888914 -2223.73888914 Force two-norm initial, final = 5.36961 0.00013528 Force max component initial, final = 5.13605 9.37214e-05 Final line search alpha, max atom move = 1 9.37214e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.551 | 1.551 | 1.551 | 0.0 | 72.47 Neigh | 0.31751 | 0.31751 | 0.31751 | 0.0 | 14.84 Comm | 0.08216 | 0.08216 | 0.08216 | 0.0 | 3.84 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.04 Other | | 0.1883 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 262 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363833 -2223.5922 -2223.5922 219.59575 -98.980956 98.94641 658.82179 -2223.5922 0 1363900 -2223.5938 -2223.5938 -15.242693 -9.2936758 -15.64891 -20.785494 -2223.5938 0 1364000 -2223.5938 -2223.5938 -0.34264004 0.65952311 2.9261418 -4.6135851 -2223.5938 0 1364100 -2223.5938 -2223.5938 0.93358819 1.2139616 1.8393893 -0.25258637 -2223.5938 0 1364200 -2223.5938 -2223.5938 -0.14232999 -0.038601822 -0.23423727 -0.15415086 -2223.5938 0 1364300 -2223.5938 -2223.5938 -0.14501021 -0.56560981 -0.085940543 0.21651971 -2223.5938 0 1364400 -2223.5938 -2223.5938 -0.032511811 -0.24092168 0.077930064 0.065456187 -2223.5938 0 1364500 -2223.5938 -2223.5938 0.002698594 0.003537483 0.003258092 0.0013002071 -2223.5938 0 1364600 -2223.5938 -2223.5938 0.0009446952 0.00098124932 2.4382392e-05 0.0018284539 -2223.5938 0 1364700 -2223.5938 -2223.5938 -1.225451e-09 9.3147709e-09 2.4004596e-08 -3.699572e-08 -2223.5938 0 1364782 -2223.5938 -2223.5938 -5.2683042e-09 -6.0654343e-09 -3.9427472e-09 -5.7967311e-09 -2223.5938 0 Loop time of 2.65306 on 1 procs for 949 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.59219024 -2223.5938278 -2223.5938278 Force two-norm initial, final = 2.27163 6.30858e-11 Force max component initial, final = 2.17627 2.0037e-11 Final line search alpha, max atom move = 1 2.0037e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9029 | 1.9029 | 1.9029 | 0.0 | 71.72 Neigh | 0.40533 | 0.40533 | 0.40533 | 0.0 | 15.28 Comm | 0.11407 | 0.11407 | 0.11407 | 0.0 | 4.30 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.04 Other | | 0.2294 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 228 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364782 -2223.6322 -2223.6322 -75.382045 6.4644937 -32.297144 -200.31349 -2223.6322 0 1364800 -2223.6323 -2223.6323 -35.057364 -30.962807 -23.244792 -50.964492 -2223.6323 0 1364900 -2223.6323 -2223.6323 -1.0041703 -0.33070661 -2.013601 -0.66820329 -2223.6323 0 1365000 -2223.6323 -2223.6323 0.18217843 0.41553503 0.72475118 -0.59375093 -2223.6323 0 1365100 -2223.6323 -2223.6323 -0.20169236 0.34754281 -0.73186466 -0.22075525 -2223.6323 0 1365200 -2223.6323 -2223.6323 0.026447894 0.032163255 0.025468064 0.021712363 -2223.6323 0 1365300 -2223.6323 -2223.6323 0.0015288324 0.0014319506 0.0016390991 0.0015154475 -2223.6323 0 1365400 -2223.6323 -2223.6323 -8.1095914e-07 -6.7916389e-06 1.6640167e-05 -1.2281406e-05 -2223.6323 0 1365500 -2223.6323 -2223.6323 -2.9673233e-07 1.3569835e-05 -1.8613713e-05 4.1536815e-06 -2223.6323 0 1365550 -2223.6323 -2223.6323 4.1990999e-08 -2.2349432e-07 -2.348778e-07 5.8434512e-07 -2223.6323 0 Loop time of 1.94391 on 1 procs for 768 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 = -2223.6321597 -2223.63227537 -2223.63227537 Force two-norm initial, final = 0.68032 3.08943e-09 Force max component initial, final = 0.661725 1.93035e-09 Final line search alpha, max atom move = 1 1.93035e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5599 | 1.5599 | 1.5599 | 0.0 | 80.24 Neigh | 0.10278 | 0.10278 | 0.10278 | 0.0 | 5.29 Comm | 0.046047 | 0.046047 | 0.046047 | 0.0 | 2.37 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.05 Other | | 0.2341 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365550 -2223.8517 -2223.8517 -308.59631 195.0757 -145.71905 -975.14558 -2223.8517 0 1365600 -2223.855 -2223.855 -4.1044825 -2.7394027 3.8824441 -13.456489 -2223.855 0 1365700 -2223.8552 -2223.8552 -0.68692347 4.0293285 -1.1854944 -4.9046045 -2223.8552 0 1365800 -2223.8553 -2223.8553 0.6553989 -2.9479541 2.6948159 2.2193348 -2223.8553 0 1365900 -2223.8553 -2223.8553 0.70608966 0.84018251 0.87081915 0.4072673 -2223.8553 0 1366000 -2223.8553 -2223.8553 -0.20166239 0.0053525852 -0.32641499 -0.28392477 -2223.8553 0 1366094 -2223.8553 -2223.8553 0.08886575 0.3273852 -0.017391467 -0.043396484 -2223.8553 0 Loop time of 1.91161 on 1 procs for 544 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 = -2223.85165066 -2223.85525038 -2223.85525038 Force two-norm initial, final = 3.38629 0.00118863 Force max component initial, final = 3.22129 0.00108138 Final line search alpha, max atom move = 1 0.00108138 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2231 | 1.2231 | 1.2231 | 0.0 | 63.98 Neigh | 0.39629 | 0.39629 | 0.39629 | 0.0 | 20.73 Comm | 0.08777 | 0.08777 | 0.08777 | 0.0 | 4.59 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.03 Other | | 0.2038 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 214 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366094 -2224.2493 -2224.2493 -617.98544 285.47343 -277.44484 -1861.9849 -2224.2493 0 1366100 -2224.2575 -2224.2575 -211.32461 -200.24938 -228.25051 -205.47393 -2224.2575 0 1366200 -2224.2614 -2224.2614 -32.659504 -47.04631 -13.043922 -37.88828 -2224.2614 0 1366300 -2224.2616 -2224.2616 -1.1315928 -6.5766966 0.21270308 2.969215 -2224.2616 0 1366400 -2224.2616 -2224.2616 -0.73016356 -0.52006309 -0.53304784 -1.1373798 -2224.2616 0 1366500 -2224.2616 -2224.2616 -0.48806371 0.14485549 0.28492691 -1.8939735 -2224.2616 0 1366600 -2224.2616 -2224.2616 0.14001301 0.0034823357 0.16486876 0.25168795 -2224.2616 0 1366700 -2224.2616 -2224.2616 0.053999407 0.15349302 -0.052360832 0.060866032 -2224.2616 0 1366774 -2224.2616 -2224.2616 -0.022509565 -0.10896559 -0.036206213 0.077643105 -2224.2616 0 Loop time of 2.46083 on 1 procs for 680 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 = -2224.24929659 -2224.26158832 -2224.26158832 Force two-norm initial, final = 6.40396 0.00062454 Force max component initial, final = 6.1504 0.000359867 Final line search alpha, max atom move = 1 0.000359867 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6357 | 1.6357 | 1.6357 | 0.0 | 66.47 Neigh | 0.5079 | 0.5079 | 0.5079 | 0.0 | 20.64 Comm | 0.096995 | 0.096995 | 0.096995 | 0.0 | 3.94 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.03 Other | | 0.2193 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 301 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366774 -2224.8228 -2224.8228 -879.75998 370.95733 -388.30907 -2621.9282 -2224.8228 0 1366800 -2224.845 -2224.845 -45.945327 -33.999967 -95.579635 -8.2563798 -2224.845 0 1366900 -2224.8477 -2224.8477 3.0425898 52.201879 -41.528401 -1.5457085 -2224.8477 0 1367000 -2224.8479 -2224.8479 2.7398615 6.1957688 0.74615209 1.2776637 -2224.8479 0 1367100 -2224.8479 -2224.8479 -3.094174 1.2641568 -9.0167838 -1.5298951 -2224.8479 0 1367200 -2224.8479 -2224.8479 -0.37344386 0.17282513 -1.7055546 0.41239792 -2224.8479 0 1367300 -2224.8479 -2224.8479 -0.44609989 -0.85456917 -0.095938339 -0.38779216 -2224.8479 0 1367400 -2224.8479 -2224.8479 0.0055516927 -0.02976075 0.045880432 0.00053539566 -2224.8479 0 1367500 -2224.8479 -2224.8479 -0.00052142649 -0.0017104148 -0.0015413935 0.0016875289 -2224.8479 0 1367600 -2224.8479 -2224.8479 -3.3516749e-05 -6.7059763e-05 -4.0981999e-05 7.4915149e-06 -2224.8479 0 1367697 -2224.8479 -2224.8479 7.4070306e-07 -1.6080773e-06 1.0963334e-06 2.733853e-06 -2224.8479 0 Loop time of 2.68558 on 1 procs for 923 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.82276083 -2224.84788461 -2224.84788461 Force two-norm initial, final = 9.0041 1.11128e-08 Force max component initial, final = 8.65931 9.02908e-09 Final line search alpha, max atom move = 1 9.02908e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9164 | 1.9164 | 1.9164 | 0.0 | 71.36 Neigh | 0.44889 | 0.44889 | 0.44889 | 0.0 | 16.71 Comm | 0.13565 | 0.13565 | 0.13565 | 0.0 | 5.05 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.04 Other | | 0.1834 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 320 Dangerous builds = 206 Displacing atoms ... WARNING: Using '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) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367697 -2225.5646 -2225.5646 -1118.0839 484.20702 -506.55958 -3331.8993 -2225.5646 0 1367700 -2225.5675 -2225.5675 362.51062 -941.61036 295.09876 1734.0434 -2225.5675 0 1367800 -2225.6053 -2225.6053 5.4160006 -3.7815346 -5.9774588 26.006995 -2225.6053 0 1367900 -2225.6058 -2225.6058 0.44404368 -1.3742882 1.7539884 0.95243087 -2225.6058 0 1368000 -2225.6058 -2225.6058 -2.3780146 -4.0580753 -0.70053575 -2.3754328 -2225.6058 0 1368100 -2225.6058 -2225.6058 -0.22074282 -0.019918596 -0.042664242 -0.59964561 -2225.6058 0 1368200 -2225.6058 -2225.6058 0.90570938 0.41449861 2.987977 -0.68534744 -2225.6058 0 1368300 -2225.6058 -2225.6058 0.02550363 0.015292274 0.047036956 0.014181661 -2225.6058 0 1368400 -2225.6058 -2225.6058 0.0022747624 -0.00024295491 0.0029035447 0.0041636976 -2225.6058 0 1368485 -2225.6058 -2225.6058 -6.7791231e-05 -0.00019613958 -1.1509645e-05 4.2755364e-06 -2225.6058 0 Loop time of 2.37384 on 1 procs for 788 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 = -2225.56461705 -2225.60580857 -2225.60580857 Force two-norm initial, final = 11.4526 6.5263e-07 Force max component initial, final = 11.0018 6.47435e-07 Final line search alpha, max atom move = 1 6.47435e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.365 | 1.365 | 1.365 | 0.0 | 57.50 Neigh | 0.62109 | 0.62109 | 0.62109 | 0.0 | 26.16 Comm | 0.15567 | 0.15567 | 0.15567 | 0.0 | 6.56 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.04 Other | | 0.2309 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 Neighbor list builds = 338 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368485 -2226.4569 -2226.4569 -1323.2039 589.87732 -642.60131 -3916.8876 -2226.4569 0 1368500 -2226.5046 -2226.5046 68.385266 41.717975 46.814509 116.62331 -2226.5046 0 1368600 -2226.5144 -2226.5144 -3.8018252 118.02259 -80.551623 -48.876442 -2226.5144 0 1368700 -2226.515 -2226.515 30.263817 44.366998 37.25635 9.1681026 -2226.515 0 1368800 -2226.515 -2226.515 5.4348978 -1.5569271 13.811142 4.0504784 -2226.515 0 1368900 -2226.515 -2226.515 -3.4310561 -8.3365884 -5.008346 3.0517661 -2226.515 0 1369000 -2226.515 -2226.515 -0.3180649 -0.31196722 -0.26795453 -0.37427296 -2226.515 0 1369100 -2226.515 -2226.515 0.080315238 -0.12121933 0.4004069 -0.038241848 -2226.515 0 1369200 -2226.515 -2226.515 0.012421934 0.16677046 -0.10720915 -0.022295515 -2226.515 0 1369300 -2226.515 -2226.515 -0.0053352566 0.010564925 -0.00056092256 -0.026009772 -2226.515 0 1369400 -2226.515 -2226.515 -6.4043023e-05 -0.00031592224 0.0003499888 -0.00022619563 -2226.515 0 1369500 -2226.515 -2226.515 -3.447658e-06 -2.5094715e-06 -8.1082311e-06 2.7472856e-07 -2226.515 0 1369600 -2226.515 -2226.515 8.6365619e-08 -4.462965e-07 -2.9487686e-07 1.0002702e-06 -2226.515 0 1369694 -2226.515 -2226.515 -7.4198417e-09 1.8200931e-10 -1.5222245e-08 -7.2192891e-09 -2226.515 0 Loop time of 3.19822 on 1 procs for 1209 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 = -2226.45693462 -2226.51502048 -2226.51502048 Force two-norm initial, final = 13.4961 7.05092e-11 Force max component initial, final = 12.9299 5.02362e-11 Final line search alpha, max atom move = 1 5.02362e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.281 | 2.281 | 2.281 | 0.0 | 71.32 Neigh | 0.53008 | 0.53008 | 0.53008 | 0.0 | 16.57 Comm | 0.11321 | 0.11321 | 0.11321 | 0.0 | 3.54 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0015464 | 0.0015464 | 0.0015464 | 0.0 | 0.05 Other | | 0.272 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 388 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369694 -2227.4623 -2227.4623 -1490.7151 661.20324 -756.93986 -4376.4088 -2227.4623 0 1369700 -2227.5095 -2227.5095 -875.91571 -741.42241 -787.27473 -1099.05 -2227.5095 0 1369800 -2227.5327 -2227.5327 156.12511 331.53804 158.98428 -22.147005 -2227.5327 0 1369900 -2227.5344 -2227.5344 12.158477 4.3423135 27.841904 4.2912136 -2227.5344 0 1370000 -2227.5345 -2227.5345 -3.0130468 28.258611 -18.435089 -18.862662 -2227.5345 0 1370100 -2227.5345 -2227.5345 -5.0863566 -18.582408 9.5383235 -6.2149854 -2227.5345 0 1370200 -2227.5345 -2227.5345 0.82483077 -1.688802 4.2368212 -0.073526867 -2227.5345 0 1370300 -2227.5345 -2227.5345 0.14185158 0.28014274 0.093868638 0.051543365 -2227.5345 0 1370400 -2227.5345 -2227.5345 0.10722432 0.071890524 0.12413346 0.12564898 -2227.5345 0 1370500 -2227.5345 -2227.5345 0.12752958 -0.045175747 0.10519532 0.32256916 -2227.5345 0 1370600 -2227.5345 -2227.5345 0.068896062 0.20780398 -0.020834004 0.01971821 -2227.5345 0 1370637 -2227.5345 -2227.5345 -0.058665949 -0.12630509 -0.058495481 0.0088027238 -2227.5345 0 Loop time of 2.85779 on 1 procs for 943 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 = -2227.46228449 -2227.53449934 -2227.53449934 Force two-norm initial, final = 15.0924 0.000546341 Force max component initial, final = 14.4423 0.00041662 Final line search alpha, max atom move = 1 0.00041662 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7431 | 1.7431 | 1.7431 | 0.0 | 61.00 Neigh | 0.79514 | 0.79514 | 0.79514 | 0.0 | 27.82 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 3.85 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.04 Other | | 0.2081 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 560 Dangerous builds = 386 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370637 -2228.5124 -2228.5124 -1486.6721 753.40408 -841.52028 -4371.9 -2228.5124 0 1370700 -2228.5841 -2228.5841 -271.26929 -150.5793 -386.13582 -277.09275 -2228.5841 0 1370800 -2228.5872 -2228.5872 -26.173837 -198.74273 90.932624 29.288595 -2228.5872 0 1370900 -2228.5875 -2228.5875 -7.2837697 -10.032611 -17.806946 5.9882479 -2228.5875 0 1371000 -2228.5875 -2228.5875 -1.1896573 2.4738713 -7.8050045 1.7621612 -2228.5875 0 1371100 -2228.5875 -2228.5875 -0.33862709 0.029005412 -1.2193712 0.17448449 -2228.5875 0 1371200 -2228.5875 -2228.5875 -0.0077799147 -0.06647347 0.05318162 -0.010047894 -2228.5875 0 1371300 -2228.5875 -2228.5875 -0.065919659 0.044637743 -0.099662069 -0.14273465 -2228.5875 0 1371397 -2228.5875 -2228.5875 -0.00076855412 0.00037262441 -0.00061389789 -0.0020643889 -2228.5875 0 Loop time of 2.30303 on 1 procs for 760 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 = -2228.51235127 -2228.5875205 -2228.5875205 Force two-norm initial, final = 15.1824 7.72098e-06 Force max component initial, final = 14.4224 6.81059e-06 Final line search alpha, max atom move = 1 6.81059e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4901 | 1.4901 | 1.4901 | 0.0 | 64.70 Neigh | 0.49657 | 0.49657 | 0.49657 | 0.0 | 21.56 Comm | 0.13341 | 0.13341 | 0.13341 | 0.0 | 5.79 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.04 Other | | 0.182 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 400 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371397 -2229.4829 -2229.4829 -1344.599 808.52761 -889.59581 -3952.7287 -2229.4829 0 1371400 -2229.4871 -2229.4871 369.97845 -1130.836 581.74658 1659.0247 -2229.4871 0 1371500 -2229.545 -2229.545 -25.276061 -45.66751 -24.709156 -5.4515159 -2229.545 0 1371600 -2229.5457 -2229.5457 1.3008165 3.6038183 -2.4624566 2.7610877 -2229.5457 0 1371700 -2229.5457 -2229.5457 8.5854064 3.8985408 10.924445 10.933233 -2229.5457 0 1371800 -2229.5457 -2229.5457 -0.54321741 -0.98252744 -0.25614084 -0.39098395 -2229.5457 0 1371900 -2229.5457 -2229.5457 0.29045649 1.1900947 0.041231782 -0.35995702 -2229.5457 0 1372000 -2229.5457 -2229.5457 0.0085775605 0.0079400307 0.00050913641 0.017283514 -2229.5457 0 1372100 -2229.5457 -2229.5457 0.026967174 0.00012452202 -0.0010323524 0.081809352 -2229.5457 0 1372200 -2229.5457 -2229.5457 0.0088988476 0.0094255477 0.0049023905 0.012368605 -2229.5457 0 1372260 -2229.5457 -2229.5457 0.0014065004 0.00046765222 0.0024958467 0.0012560022 -2229.5457 0 Loop time of 3.14016 on 1 procs for 863 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 = -2229.48288715 -2229.54570871 -2229.54570871 Force two-norm initial, final = 13.8859 1.13518e-05 Force max component initial, final = 13.0352 8.22908e-06 Final line search alpha, max atom move = 1 8.22908e-06 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0158 | 2.0158 | 2.0158 | 0.0 | 64.19 Neigh | 0.76083 | 0.76083 | 0.76083 | 0.0 | 24.23 Comm | 0.14977 | 0.14977 | 0.14977 | 0.0 | 4.77 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.03 Other | | 0.2125 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 359 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372260 -2230.1988 -2230.1988 -971.24074 821.05939 -874.58806 -2860.1935 -2230.1988 0 1372300 -2230.2295 -2230.2295 36.922688 -8.7857657 93.255041 26.29879 -2230.2295 0 1372400 -2230.2313 -2230.2313 41.909603 75.232535 157.79253 -107.29625 -2230.2313 0 1372500 -2230.2314 -2230.2314 1.5021945 0.93709126 0.13858901 3.4309032 -2230.2314 0 1372600 -2230.2314 -2230.2314 1.0086955 1.3777357 0.079465012 1.5688859 -2230.2314 0 1372700 -2230.2314 -2230.2314 -0.45264156 -0.54346137 0.56609388 -1.3805572 -2230.2314 0 1372800 -2230.2314 -2230.2314 -0.18967298 -1.1081898 -0.14972167 0.68889255 -2230.2314 0 1372900 -2230.2314 -2230.2314 -0.12767822 -0.30122513 0.061020273 -0.14282979 -2230.2314 0 1373000 -2230.2314 -2230.2314 -0.056403941 -0.03880642 -0.075018101 -0.055387302 -2230.2314 0 1373100 -2230.2314 -2230.2314 0.009895477 -0.0051298816 0.013046455 0.021769857 -2230.2314 0 1373153 -2230.2314 -2230.2314 -0.0036302419 -0.0057419857 -0.0078008621 0.0026521221 -2230.2314 0 Loop time of 3.08432 on 1 procs for 893 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 = -2230.19877376 -2230.23140383 -2230.23140383 Force two-norm initial, final = 10.4108 4.36042e-05 Force max component initial, final = 9.42937 2.57153e-05 Final line search alpha, max atom move = 1 2.57153e-05 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9501 | 1.9501 | 1.9501 | 0.0 | 63.23 Neigh | 0.70326 | 0.70326 | 0.70326 | 0.0 | 22.80 Comm | 0.1456 | 0.1456 | 0.1456 | 0.0 | 4.72 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.03 Other | | 0.2842 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 350 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373153 -2230.4489 -2230.4489 -309.35987 807.50476 -758.89202 -976.69235 -2230.4489 0 1373200 -2230.4528 -2230.4528 -97.346882 -53.795024 -255.14371 16.898088 -2230.4528 0 1373300 -2230.4529 -2230.4529 1.0915061 2.0092835 -1.1280377 2.3932724 -2230.4529 0 1373400 -2230.453 -2230.453 -0.087484383 0.037430296 -0.27394259 -0.025940856 -2230.453 0 1373500 -2230.453 -2230.453 -0.053145086 -0.089592964 -0.13994816 0.070105868 -2230.453 0 1373509 -2230.453 -2230.453 0.18701375 0.12971451 0.39589219 0.035434546 -2230.453 0 Loop time of 1.38877 on 1 procs for 356 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 = -2230.4489313 -2230.45295227 -2230.45295227 Force two-norm initial, final = 4.91516 0.00144034 Force max component initial, final = 3.21925 0.00130495 Final line search alpha, max atom move = 1 0.00130495 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86146 | 0.86146 | 0.86146 | 0.0 | 62.03 Neigh | 0.38607 | 0.38607 | 0.38607 | 0.0 | 27.80 Comm | 0.062769 | 0.062769 | 0.062769 | 0.0 | 4.52 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.03 Other | | 0.078 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48582 ave 48582 max 48582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48582 Ave neighs/atom = 418.81 Neighbor list builds = 198 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373509 -2230.0863 -2230.0863 564.04311 723.00127 -568.59605 1537.7241 -2230.0863 0 1373600 -2230.0947 -2230.0947 -42.090252 -6.8397799 -112.36146 -7.06952 -2230.0947 0 1373700 -2230.0949 -2230.0949 0.016374317 1.9476535 -1.0906025 -0.80792807 -2230.0949 0 1373800 -2230.0949 -2230.0949 0.30015067 0.29135648 -0.41838498 1.0274805 -2230.0949 0 1373900 -2230.0949 -2230.0949 -0.0067305724 -0.021630677 -0.0084111329 0.0098500931 -2230.0949 0 1373981 -2230.0949 -2230.0949 0.033087313 0.058086411 0.0011782633 0.039997265 -2230.0949 0 Loop time of 1.25615 on 1 procs for 472 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 = -2230.08631077 -2230.09490945 -2230.09490945 Force two-norm initial, final = 5.99812 0.000255836 Force max component initial, final = 5.06813 0.000191455 Final line search alpha, max atom move = 1 0.000191455 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83518 | 0.83518 | 0.83518 | 0.0 | 66.49 Neigh | 0.30241 | 0.30241 | 0.30241 | 0.0 | 24.07 Comm | 0.037532 | 0.037532 | 0.037532 | 0.0 | 2.99 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.04 Other | | 0.0804 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48574 ave 48574 max 48574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48574 Ave neighs/atom = 418.741 Neighbor list builds = 194 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373981 -2229.1334 -2229.1334 1430.1623 513.83322 -325.41714 4102.0707 -2229.1334 0 1374000 -2229.1828 -2229.1828 -212.24798 -111.8896 -312.09017 -212.76417 -2229.1828 0 1374100 -2229.191 -2229.191 3.0710257 -3.1473573 6.293296 6.0671385 -2229.191 0 1374200 -2229.1914 -2229.1914 -1.4507799 -1.7115685 -1.8470605 -0.79371072 -2229.1914 0 1374300 -2229.1914 -2229.1914 -12.517577 -12.505162 -27.024053 1.9764834 -2229.1914 0 1374400 -2229.1914 -2229.1914 -0.43047434 -0.42079066 0.56480643 -1.4354388 -2229.1914 0 1374500 -2229.1914 -2229.1914 -0.40462161 -0.26600414 -0.99533619 0.047475487 -2229.1914 0 1374584 -2229.1914 -2229.1914 -0.013067166 -0.031696139 0.0076702997 -0.015175659 -2229.1914 0 Loop time of 1.4778 on 1 procs for 603 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 = -2229.1333646 -2229.19138499 -2229.19138499 Force two-norm initial, final = 13.9572 0.000119752 Force max component initial, final = 13.5214 0.00010451 Final line search alpha, max atom move = 1 0.00010451 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94315 | 0.94315 | 0.94315 | 0.0 | 63.82 Neigh | 0.34631 | 0.34631 | 0.34631 | 0.0 | 23.43 Comm | 0.060444 | 0.060444 | 0.060444 | 0.0 | 4.09 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.04 Other | | 0.1271 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 332 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374584 -2227.7818 -2227.7818 2119.9394 287.14505 -66.420505 6139.0937 -2227.7818 0 1374600 -2227.8836 -2227.8836 -1946.8696 -2948.9983 -3043.3776 151.76705 -2227.8836 0 1374700 -2227.9049 -2227.9049 -54.384438 -120.01506 -64.788671 21.650416 -2227.9049 0 1374800 -2227.9054 -2227.9054 -32.864399 -27.405267 19.502226 -90.690155 -2227.9054 0 1374900 -2227.9055 -2227.9055 -0.49924007 0.70807249 -1.8953999 -0.31039283 -2227.9055 0 1375000 -2227.9055 -2227.9055 -1.8874613 4.3347397 -2.8458116 -7.1513121 -2227.9055 0 1375100 -2227.9055 -2227.9055 -2.7872552 -0.36727229 -5.2192783 -2.7752149 -2227.9055 0 1375192 -2227.9055 -2227.9055 -0.004263591 -0.17863501 0.031084401 0.13475984 -2227.9055 0 Loop time of 1.96109 on 1 procs for 608 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 = -2227.78176615 -2227.90548684 -2227.90548684 Force two-norm initial, final = 20.6926 0.000815978 Force max component initial, final = 20.2414 0.000589286 Final line search alpha, max atom move = 1 0.000589286 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0593 | 1.0593 | 1.0593 | 0.0 | 54.01 Neigh | 0.68997 | 0.68997 | 0.68997 | 0.0 | 35.18 Comm | 0.081426 | 0.081426 | 0.081426 | 0.0 | 4.15 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.03 Other | | 0.1296 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 404 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375192 -2226.2736 -2226.2736 2439.2845 -28.72789 94.204245 7252.3772 -2226.2736 0 1375200 -2226.3875 -2226.3875 -317.1441 -213.48431 -204.69369 -533.25429 -2226.3875 0 1375300 -2226.439 -2226.439 -51.351115 -119.40443 -54.103031 19.454113 -2226.439 0 1375400 -2226.4397 -2226.4397 -3.0426388 -2.6453878 -1.5309181 -4.9516105 -2226.4397 0 1375500 -2226.4397 -2226.4397 8.5664764 -3.4545432 11.633916 17.520056 -2226.4397 0 1375600 -2226.4397 -2226.4397 -0.12963485 -0.18644161 0.47705569 -0.67951862 -2226.4397 0 1375700 -2226.4397 -2226.4397 -1.5929054 -1.0224638 -1.9202658 -1.8359867 -2226.4397 0 1375800 -2226.4397 -2226.4397 -0.38992215 0.29531319 -0.76085605 -0.7042236 -2226.4397 0 1375900 -2226.4397 -2226.4397 -0.055358375 -0.21071731 0.14975236 -0.10511018 -2226.4397 0 1376000 -2226.4397 -2226.4397 0.029260369 0.056885249 -0.017354628 0.048250485 -2226.4397 0 1376093 -2226.4397 -2226.4397 -0.06240616 0.031267177 -0.1427289 -0.075756754 -2226.4397 0 Loop time of 2.68738 on 1 procs for 901 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 = -2226.27360177 -2226.43970227 -2226.43970227 Force two-norm initial, final = 24.4217 0.000596023 Force max component initial, final = 23.922 0.000470997 Final line search alpha, max atom move = 1 0.000470997 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6894 | 1.6894 | 1.6894 | 0.0 | 62.86 Neigh | 0.69228 | 0.69228 | 0.69228 | 0.0 | 25.76 Comm | 0.085246 | 0.085246 | 0.085246 | 0.0 | 3.17 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.04 Other | | 0.2193 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 425 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376093 -2224.7818 -2224.7818 2532.4134 -183.88361 186.88888 7594.2349 -2224.7818 0 1376100 -2224.9024 -2224.9024 263.76723 -58.024251 -24.09764 873.42357 -2224.9024 0 1376200 -2224.9561 -2224.9561 -18.79887 30.220616 -84.859893 -1.7573325 -2224.9561 0 1376300 -2224.958 -2224.958 4.9819498 37.970543 -33.888281 10.863587 -2224.958 0 1376400 -2224.9581 -2224.9581 -0.97744984 -1.2202433 -1.2068207 -0.50528556 -2224.9581 0 1376500 -2224.9581 -2224.9581 0.12864407 -0.083144939 0.093978808 0.37509833 -2224.9581 0 1376600 -2224.9581 -2224.9581 -0.032511972 -0.078691845 -0.14701245 0.12816838 -2224.9581 0 1376683 -2224.9581 -2224.9581 -0.0019724927 -0.089231171 -0.022869096 0.10618279 -2224.9581 0 Loop time of 1.60343 on 1 procs for 590 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 = -2224.78180792 -2224.95809237 -2224.95809237 Force two-norm initial, final = 25.5799 0.000479051 Force max component initial, final = 25.0618 0.000350394 Final line search alpha, max atom move = 1 0.000350394 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9823 | 0.9823 | 0.9823 | 0.0 | 61.26 Neigh | 0.42286 | 0.42286 | 0.42286 | 0.0 | 26.37 Comm | 0.096339 | 0.096339 | 0.096339 | 0.0 | 6.01 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.04 Other | | 0.1012 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 362 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376683 -2223.4031 -2223.4031 2402.7103 -323.41998 224.0072 7307.5437 -2223.4031 0 1376700 -2223.5438 -2223.5438 -950.87533 -609.81218 -778.78427 -1464.0295 -2223.5438 0 1376800 -2223.5633 -2223.5633 682.92481 991.72774 247.60126 809.44542 -2223.5633 0 1376900 -2223.564 -2223.564 -2.2501251 -0.39698973 -3.6289465 -2.724439 -2223.564 0 1377000 -2223.564 -2223.564 -1.9628267 0.13052648 -3.9942452 -2.0247614 -2223.564 0 1377100 -2223.564 -2223.564 0.69278491 -1.541736 -4.2306122 7.8507029 -2223.564 0 1377200 -2223.564 -2223.564 -3.005004 -6.3279962 -0.38754763 -2.2994681 -2223.564 0 1377300 -2223.564 -2223.564 -0.20251352 -0.35211882 -0.84102717 0.58560542 -2223.564 0 1377400 -2223.564 -2223.564 -0.22349941 0.17321078 -0.4984823 -0.3452267 -2223.564 0 1377455 -2223.564 -2223.564 -0.16027569 -0.099571152 -0.22745599 -0.15379992 -2223.564 0 Loop time of 2.66629 on 1 procs for 772 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.40307129 -2223.56399 -2223.56399 Force two-norm initial, final = 24.6333 0.00111749 Force max component initial, final = 24.1281 0.000751353 Final line search alpha, max atom move = 1 0.000751353 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6945 | 1.6945 | 1.6945 | 0.0 | 63.55 Neigh | 0.60039 | 0.60039 | 0.60039 | 0.0 | 22.52 Comm | 0.16535 | 0.16535 | 0.16535 | 0.0 | 6.20 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.016086 | 0.016086 | 0.016086 | 0.0 | 0.60 Other | | 0.1898 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 450 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377455 -2224.0572 -2224.0572 -773.33377 -165.44777 213.91806 -2368.4716 -2224.0572 0 1377500 -2224.0759 -2224.0759 -20.822671 205.13099 -135.75814 -131.84086 -2224.0759 0 1377600 -2224.0773 -2224.0773 122.29455 240.84804 221.84079 -95.805184 -2224.0773 0 1377700 -2224.0773 -2224.0773 -0.1937868 -0.68470197 0.24155201 -0.13821045 -2224.0773 0 1377800 -2224.0773 -2224.0773 0.090803342 -0.04301214 0.14744799 0.16797417 -2224.0773 0 1377900 -2224.0773 -2224.0773 -0.25557084 -0.38324045 -0.17247126 -0.2110008 -2224.0773 0 1378000 -2224.0773 -2224.0773 -0.00070042787 -0.0007075661 -0.0092722049 0.0078784874 -2224.0773 0 1378100 -2224.0773 -2224.0773 -0.0027651388 -0.0067768429 -0.0028461387 0.0013275652 -2224.0773 0 1378200 -2224.0773 -2224.0773 -0.0049165165 0.0013469253 -0.009149354 -0.006947121 -2224.0773 0 1378300 -2224.0773 -2224.0773 -4.4858244e-07 -4.6459216e-07 -6.7203246e-07 -2.091227e-07 -2224.0773 0 1378356 -2224.0773 -2224.0773 -9.3409326e-06 -9.7267132e-06 -8.0619956e-06 -1.0234089e-05 -2224.0773 0 Loop time of 2.96012 on 1 procs for 901 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 = -2224.05721703 -2224.07734069 -2224.07734069 Force two-norm initial, final = 8.02297 5.47165e-08 Force max component initial, final = 7.82421 3.38086e-08 Final line search alpha, max atom move = 1 3.38086e-08 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0433 | 2.0433 | 2.0433 | 0.0 | 69.03 Neigh | 0.51577 | 0.51577 | 0.51577 | 0.0 | 17.42 Comm | 0.14419 | 0.14419 | 0.14419 | 0.0 | 4.87 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.03 Other | | 0.2557 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 256 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378356 -2222.7058 -2222.7058 2151.8786 -432.49064 276.21525 6611.9112 -2222.7058 0 1378400 -2222.8289 -2222.8289 43.700875 22.485542 24.491849 84.125234 -2222.8289 0 1378500 -2222.8355 -2222.8355 -86.160016 -92.184415 -79.031865 -87.263768 -2222.8355 0 1378600 -2222.836 -2222.836 4.4042543 3.7498391 4.3867825 5.0761414 -2222.836 0 1378700 -2222.836 -2222.836 -9.7619477 -10.850659 -9.0032659 -9.4319181 -2222.836 0 1378800 -2222.8361 -2222.8361 0.19875578 0.11965255 0.27533604 0.20127876 -2222.8361 0 1378900 -2222.8361 -2222.8361 -1.4348549 -3.9577049 -1.8002371 1.4533774 -2222.8361 0 1379000 -2222.8361 -2222.8361 -0.2342031 -0.63269956 -0.37765334 0.30774359 -2222.8361 0 1379100 -2222.8361 -2222.8361 0.22808339 0.25921136 -0.17882225 0.60386105 -2222.8361 0 1379200 -2222.8361 -2222.8361 -0.075434986 -0.10700406 -0.091830073 -0.027470823 -2222.8361 0 1379300 -2222.8361 -2222.8361 0.019754302 0.007507267 -0.0061525531 0.057908192 -2222.8361 0 1379338 -2222.8361 -2222.8361 0.0078677643 0.013459912 0.027543233 -0.017399852 -2222.8361 0 Loop time of 2.36778 on 1 procs for 982 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 = -2222.7057732 -2222.83605277 -2222.83605277 Force two-norm initial, final = 22.314 0.000133954 Force max component initial, final = 21.8382 9.10092e-05 Final line search alpha, max atom move = 1 9.10092e-05 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6598 | 1.6598 | 1.6598 | 0.0 | 70.10 Neigh | 0.4276 | 0.4276 | 0.4276 | 0.0 | 18.06 Comm | 0.088871 | 0.088871 | 0.088871 | 0.0 | 3.75 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.05 Other | | 0.1901 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 384 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379338 -2221.6587 -2221.6587 1890.0905 -421.8205 274.17051 5817.9216 -2221.6587 0 1379400 -2221.756 -2221.756 -87.530745 -54.301712 -50.644854 -157.64567 -2221.756 0 1379500 -2221.7595 -2221.7595 -1.4150065 -17.466401 -7.7971375 21.018519 -2221.7595 0 1379600 -2221.7597 -2221.7597 -4.9006293 -3.8417915 -0.94989742 -9.9101991 -2221.7597 0 1379700 -2221.7597 -2221.7597 -0.03250059 -0.47786348 -0.22961103 0.60997273 -2221.7597 0 1379800 -2221.7597 -2221.7597 -0.13032762 -0.29709157 -0.52882585 0.43493456 -2221.7597 0 1379900 -2221.7597 -2221.7597 0.098017794 0.2506652 -0.21788098 0.26126916 -2221.7597 0 1380000 -2221.7597 -2221.7597 0.050217298 0.083913417 0.055136519 0.011601958 -2221.7597 0 1380023 -2221.7597 -2221.7597 -0.016524999 -0.019536468 -0.045826542 0.015788011 -2221.7597 0 Loop time of 2.22492 on 1 procs for 685 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 = -2221.65871351 -2221.75974649 -2221.75974649 Force two-norm initial, final = 19.6484 0.000176054 Force max component initial, final = 19.2248 0.000151487 Final line search alpha, max atom move = 1 0.000151487 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3606 | 1.3606 | 1.3606 | 0.0 | 61.15 Neigh | 0.59425 | 0.59425 | 0.59425 | 0.0 | 26.71 Comm | 0.10015 | 0.10015 | 0.10015 | 0.0 | 4.50 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.04 Other | | 0.1689 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 391 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380023 -2220.788 -2220.788 1540.7487 -437.99563 232.47559 4827.7661 -2220.788 0 1380100 -2220.8572 -2220.8572 -117.06394 -230.74256 28.736151 -149.18543 -2220.8572 0 1380200 -2220.8595 -2220.8595 4.0229921 -2.9754578 12.76926 2.2751743 -2220.8595 0 1380300 -2220.8595 -2220.8595 -10.05388 -13.057151 -7.6293609 -9.47513 -2220.8595 0 1380400 -2220.8595 -2220.8595 -4.2416398 -6.8708658 0.65850112 -6.5125547 -2220.8595 0 1380500 -2220.8595 -2220.8595 0.24913897 0.11785428 0.14145777 0.48810485 -2220.8595 0 1380600 -2220.8595 -2220.8595 -0.10445067 -0.24729135 -0.30307498 0.23701432 -2220.8595 0 1380700 -2220.8595 -2220.8595 -0.34540219 -0.32277575 -0.37295692 -0.34047389 -2220.8595 0 1380800 -2220.8595 -2220.8595 0.0029351052 -0.0010838474 -0.0032108028 0.013099966 -2220.8595 0 1380900 -2220.8595 -2220.8595 -0.007153301 -0.0051081974 -0.0071897605 -0.0091619452 -2220.8595 0 1380944 -2220.8595 -2220.8595 -0.0087802611 -0.0160191 0.016681053 -0.027002736 -2220.8595 0 Loop time of 2.50856 on 1 procs for 921 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.78798169 -2220.85954353 -2220.85954353 Force two-norm initial, final = 16.3374 0.000119306 Force max component initial, final = 15.9597 8.92651e-05 Final line search alpha, max atom move = 1 8.92651e-05 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6682 | 1.6682 | 1.6682 | 0.0 | 66.50 Neigh | 0.51495 | 0.51495 | 0.51495 | 0.0 | 20.53 Comm | 0.10658 | 0.10658 | 0.10658 | 0.0 | 4.25 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.04 Other | | 0.2176 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 354 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380944 -2220.0895 -2220.0895 1253.2034 -362.35121 204.52212 3917.4394 -2220.0895 0 1381000 -2220.1344 -2220.1344 -307.29341 -582.08777 -167.36283 -172.42964 -2220.1344 0 1381100 -2220.1366 -2220.1366 -20.899865 -5.5707538 -35.183189 -21.945652 -2220.1366 0 1381200 -2220.1367 -2220.1367 -3.842977 -0.60744438 -2.9812705 -7.9402162 -2220.1367 0 1381300 -2220.1367 -2220.1367 0.36710172 0.40997641 0.46537165 0.22595709 -2220.1367 0 1381400 -2220.1367 -2220.1367 -0.12831114 -0.12246951 -0.30607543 0.043611536 -2220.1367 0 1381500 -2220.1367 -2220.1367 0.0091336679 -0.0045407402 0.017370463 0.014571281 -2220.1367 0 1381558 -2220.1367 -2220.1367 0.021098036 0.058028568 0.039170639 -0.033905099 -2220.1367 0 Loop time of 1.70747 on 1 procs for 614 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 = -2220.08949946 -2220.13671407 -2220.13671407 Force two-norm initial, final = 13.2593 0.000260506 Force max component initial, final = 12.955 0.000191964 Final line search alpha, max atom move = 1 0.000191964 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.09 | 1.09 | 1.09 | 0.0 | 63.84 Neigh | 0.45477 | 0.45477 | 0.45477 | 0.0 | 26.63 Comm | 0.056799 | 0.056799 | 0.056799 | 0.0 | 3.33 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.04 Other | | 0.1051 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 367 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381558 -2219.5607 -2219.5607 931.98599 -297.74018 134.35731 2959.3408 -2219.5607 0 1381600 -2219.5861 -2219.5861 -72.401782 79.647681 -180.63167 -116.22135 -2219.5861 0 1381700 -2219.5881 -2219.5881 -63.455445 -117.54164 9.1149472 -81.939642 -2219.5881 0 1381800 -2219.5881 -2219.5881 3.362701 2.6093177 5.4723232 2.0064621 -2219.5881 0 1381900 -2219.5881 -2219.5881 0.47219405 0.77080099 0.25391785 0.39186331 -2219.5881 0 1382000 -2219.5881 -2219.5881 -0.013265845 -0.18145023 0.1871436 -0.045490905 -2219.5881 0 1382100 -2219.5881 -2219.5881 -0.027778131 0.32390162 -0.28307201 -0.12416401 -2219.5881 0 1382200 -2219.5881 -2219.5881 0.1873099 0.29591275 0.04135336 0.22466359 -2219.5881 0 1382256 -2219.5881 -2219.5881 -0.019304138 0.070270722 0.055441452 -0.18362459 -2219.5881 0 Loop time of 2.59597 on 1 procs for 698 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.56069089 -2219.58808894 -2219.58808894 Force two-norm initial, final = 10.0223 0.000760943 Force max component initial, final = 9.78946 0.000607427 Final line search alpha, max atom move = 1 0.000607427 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6466 | 1.6466 | 1.6466 | 0.0 | 63.43 Neigh | 0.60399 | 0.60399 | 0.60399 | 0.0 | 23.27 Comm | 0.099465 | 0.099465 | 0.099465 | 0.0 | 3.83 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.03 Other | | 0.2448 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 308 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382256 -2219.1968 -2219.1968 630.78534 -230.25344 86.656121 2035.9533 -2219.1968 0 1382300 -2219.2091 -2219.2091 179.93296 329.0756 123.18407 87.539217 -2219.2091 0 1382400 -2219.2099 -2219.2099 10.530669 -14.160805 4.1717365 41.581076 -2219.2099 0 1382500 -2219.21 -2219.21 1.1520875 7.3854316 0.58394477 -4.5131139 -2219.21 0 1382600 -2219.21 -2219.21 -0.46681998 1.371329 -2.1804574 -0.59133154 -2219.21 0 1382700 -2219.21 -2219.21 0.018148813 0.018090344 -0.0085580281 0.044914122 -2219.21 0 1382800 -2219.21 -2219.21 -0.0071879079 -0.020408385 0.0036482674 -0.0048036059 -2219.21 0 1382874 -2219.21 -2219.21 -0.0023607524 0.00045550221 -0.0028724881 -0.0046652712 -2219.21 0 Loop time of 1.49865 on 1 procs for 618 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.19683849 -2219.20996396 -2219.20996396 Force two-norm initial, final = 6.90289 2.41198e-05 Force max component initial, final = 6.73645 1.54362e-05 Final line search alpha, max atom move = 1 1.54362e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99303 | 0.99303 | 0.99303 | 0.0 | 66.26 Neigh | 0.29871 | 0.29871 | 0.29871 | 0.0 | 19.93 Comm | 0.079123 | 0.079123 | 0.079123 | 0.0 | 5.28 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.05 Other | | 0.1269 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 222 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382874 -2218.9939 -2218.9939 383.70529 -78.652871 63.498991 1166.2697 -2218.9939 0 1382900 -2218.9976 -2218.9976 44.658304 34.067742 121.37403 -21.466862 -2218.9976 0 1383000 -2218.9981 -2218.9981 18.147789 -11.27009 43.375046 22.33841 -2218.9981 0 1383100 -2218.9981 -2218.9981 -0.52681414 -2.6732317 3.0368806 -1.9440913 -2218.9981 0 1383200 -2218.9981 -2218.9981 0.4529009 0.53504239 0.65408921 0.1695711 -2218.9981 0 1383300 -2218.9981 -2218.9981 -0.096666469 0.31412388 -0.059641653 -0.54448164 -2218.9981 0 1383400 -2218.9981 -2218.9981 0.059056679 0.11225124 0.0014093702 0.063509428 -2218.9981 0 1383438 -2218.9981 -2218.9981 -0.073348934 -0.13424139 -0.016725755 -0.069079654 -2218.9981 0 Loop time of 1.14241 on 1 procs for 564 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 = -2218.99388549 -2218.99812365 -2218.99812365 Force two-norm initial, final = 3.93795 0.000525175 Force max component initial, final = 3.85951 0.000444286 Final line search alpha, max atom move = 1 0.000444286 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76137 | 0.76137 | 0.76137 | 0.0 | 66.65 Neigh | 0.23295 | 0.23295 | 0.23295 | 0.0 | 20.39 Comm | 0.043248 | 0.043248 | 0.043248 | 0.0 | 3.79 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.104 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 220 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383438 -2218.9504 -2218.9504 68.916649 -32.086094 7.3723791 231.46366 -2218.9504 0 1383500 -2218.9506 -2218.9506 0.13835345 0.69768915 -1.8037095 1.5210807 -2218.9506 0 1383600 -2218.9506 -2218.9506 0.040976298 -0.056686223 -0.56739583 0.74701094 -2218.9506 0 1383700 -2218.9506 -2218.9506 0.055349804 0.010268897 0.25024282 -0.094462305 -2218.9506 0 1383800 -2218.9506 -2218.9506 -2.8348806 -1.9626215 -3.1464603 -3.39556 -2218.9506 0 1383900 -2218.9506 -2218.9506 -0.018932289 -0.05496947 -0.029081864 0.027254467 -2218.9506 0 1384000 -2218.9506 -2218.9506 -0.0011749932 -0.008705673 -0.0015307845 0.0067114778 -2218.9506 0 1384100 -2218.9506 -2218.9506 -0.0025303499 -0.0068168415 -0.012423775 0.011649566 -2218.9506 0 1384200 -2218.9506 -2218.9506 9.8177807e-05 0.00055449249 -0.00019337381 -6.6585255e-05 -2218.9506 0 1384213 -2218.9506 -2218.9506 1.9948967e-05 0.0008515844 -0.00091841291 0.00012667541 -2218.9506 0 Loop time of 1.5999 on 1 procs for 775 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 = -2218.95038207 -2218.95058281 -2218.95058281 Force two-norm initial, final = 0.789566 4.17899e-06 Force max component initial, final = 0.766051 3.03963e-06 Final line search alpha, max atom move = 1 3.03963e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2149 | 1.2149 | 1.2149 | 0.0 | 75.94 Neigh | 0.16102 | 0.16102 | 0.16102 | 0.0 | 10.06 Comm | 0.070849 | 0.070849 | 0.070849 | 0.0 | 4.43 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.05 Other | | 0.1521 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384213 -2219.0657 -2219.0657 -172.53347 84.459869 -15.699872 -586.3604 -2219.0657 0 1384300 -2219.0668 -2219.0668 3.113687 -22.80689 21.37752 10.770431 -2219.0668 0 1384400 -2219.0668 -2219.0668 -0.75699203 -1.1120359 -0.80850916 -0.35043106 -2219.0668 0 1384500 -2219.0668 -2219.0668 -0.13352659 0.26188801 -1.1003672 0.43789937 -2219.0668 0 1384600 -2219.0668 -2219.0668 -0.20537401 -0.11971035 -0.32345052 -0.17296116 -2219.0668 0 1384700 -2219.0668 -2219.0668 -0.07347063 -0.13491086 0.085067383 -0.17056842 -2219.0668 0 1384800 -2219.0668 -2219.0668 -0.037992689 -0.093797482 0.0062883857 -0.026468971 -2219.0668 0 1384900 -2219.0668 -2219.0668 -0.072271541 -0.25498941 0.0091120004 0.029062786 -2219.0668 0 1384957 -2219.0668 -2219.0668 -0.0049550118 0.0050170163 -0.011629832 -0.0082522198 -2219.0668 0 Loop time of 1.2126 on 1 procs for 744 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 = -2219.06565472 -2219.06682399 -2219.06682399 Force two-norm initial, final = 1.99572 0.000119337 Force max component initial, final = 1.94065 3.84891e-05 Final line search alpha, max atom move = 1 3.84891e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86884 | 0.86884 | 0.86884 | 0.0 | 71.65 Neigh | 0.19066 | 0.19066 | 0.19066 | 0.0 | 15.72 Comm | 0.046287 | 0.046287 | 0.046287 | 0.0 | 3.82 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.06 Other | | 0.1059 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 182 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384957 -2219.3406 -2219.3406 -445.91942 158.79028 -64.705809 -1431.8427 -2219.3406 0 1385000 -2219.3471 -2219.3471 -4.7638765 13.417062 -13.393319 -14.315373 -2219.3471 0 1385100 -2219.3476 -2219.3476 -1.8789314 12.616039 -16.021876 -2.230957 -2219.3476 0 1385200 -2219.3476 -2219.3476 0.81814161 -0.40402314 1.0379139 1.8205341 -2219.3476 0 1385300 -2219.3476 -2219.3476 -0.30692458 0.067199052 -0.10966526 -0.87830754 -2219.3476 0 1385400 -2219.3476 -2219.3476 0.8929046 1.9890563 0.80567569 -0.11601817 -2219.3476 0 1385500 -2219.3476 -2219.3476 0.0062582401 0.010641194 0.00393832 0.004195206 -2219.3476 0 1385600 -2219.3476 -2219.3476 0.0045494303 0.0045176132 0.0009419374 0.0081887403 -2219.3476 0 1385700 -2219.3476 -2219.3476 0.00097468365 -0.00098806387 -0.0010044773 0.0049165922 -2219.3476 0 1385800 -2219.3476 -2219.3476 -0.00035604978 -0.0001306561 -0.00049246815 -0.00044502509 -2219.3476 0 1385802 -2219.3476 -2219.3476 -1.6463681e-05 -0.00013164779 3.9907725e-05 4.2349021e-05 -2219.3476 0 Loop time of 1.66688 on 1 procs for 845 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 = -2219.34060676 -2219.34756338 -2219.34756338 Force two-norm initial, final = 4.85408 6.86041e-07 Force max component initial, final = 4.73869 4.35632e-07 Final line search alpha, max atom move = 1 4.35632e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1351 | 1.1351 | 1.1351 | 0.0 | 68.10 Neigh | 0.28692 | 0.28692 | 0.28692 | 0.0 | 17.21 Comm | 0.053658 | 0.053658 | 0.053658 | 0.0 | 3.22 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.05 Other | | 0.1901 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 222 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385802 -2219.7781 -2219.7781 -703.62545 227.22799 -94.975792 -2243.1286 -2219.7781 0 1385900 -2219.7952 -2219.7952 10.153301 46.62495 -15.80724 -0.35780673 -2219.7952 0 1386000 -2219.7955 -2219.7955 -3.6885045 -9.8548575 3.5012105 -4.7118665 -2219.7955 0 1386100 -2219.7955 -2219.7955 -1.0309309 -0.22747869 -1.0224738 -1.8428404 -2219.7955 0 1386200 -2219.7955 -2219.7955 -2.5592241 1.2829551 -1.4640967 -7.4965309 -2219.7955 0 1386300 -2219.7955 -2219.7955 0.05757458 0.051992048 0.08898904 0.031742652 -2219.7955 0 1386400 -2219.7955 -2219.7955 -0.054587268 -0.22682954 0.033761746 0.029305989 -2219.7955 0 1386463 -2219.7955 -2219.7955 -0.027203503 -0.076374235 -0.0013695838 -0.0038666886 -2219.7955 0 Loop time of 1.50836 on 1 procs for 661 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.77805494 -2219.79548065 -2219.79548065 Force two-norm initial, final = 7.59611 0.000287174 Force max component initial, final = 7.42276 0.000252678 Final line search alpha, max atom move = 1 0.000252678 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99785 | 0.99785 | 0.99785 | 0.0 | 66.15 Neigh | 0.32717 | 0.32717 | 0.32717 | 0.0 | 21.69 Comm | 0.058378 | 0.058378 | 0.058378 | 0.0 | 3.87 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.04 Other | | 0.1242 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 284 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386463 -2220.3822 -2220.3822 -968.1113 268.49097 -138.90567 -3033.9192 -2220.3822 0 1386500 -2220.4126 -2220.4126 -131.17434 -41.361034 -299.91871 -52.243287 -2220.4126 0 1386600 -2220.4145 -2220.4145 -22.458346 -43.503654 7.6298443 -31.501228 -2220.4145 0 1386700 -2220.4147 -2220.4147 16.677944 3.4600575 32.737869 13.835904 -2220.4147 0 1386800 -2220.4148 -2220.4148 3.1498359 -1.0199527 7.0079314 3.4615289 -2220.4148 0 1386900 -2220.4148 -2220.4148 -0.13477425 -0.14128262 -0.11300142 -0.1500387 -2220.4148 0 1387000 -2220.4148 -2220.4148 -0.00092776833 -0.0094809641 0.015692993 -0.008995334 -2220.4148 0 1387100 -2220.4148 -2220.4148 -7.2865031e-05 0.00022113818 3.4177015e-05 -0.00047391029 -2220.4148 0 1387200 -2220.4148 -2220.4148 -1.3109666e-05 -1.5224573e-05 -1.2667359e-05 -1.1437066e-05 -2220.4148 0 1387300 -2220.4148 -2220.4148 -1.4519767e-07 -2.0884531e-07 -4.9264311e-08 -1.774834e-07 -2220.4148 0 1387301 -2220.4148 -2220.4148 6.5483495e-09 -2.2785168e-07 -5.0070131e-08 2.9756686e-07 -2220.4148 0 Loop time of 1.65598 on 1 procs for 838 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 = -2220.38220031 -2220.41475065 -2220.41475065 Force two-norm initial, final = 10.2634 1.27301e-09 Force max component initial, final = 10.0377 9.84495e-10 Final line search alpha, max atom move = 1 9.84495e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0792 | 1.0792 | 1.0792 | 0.0 | 65.17 Neigh | 0.36379 | 0.36379 | 0.36379 | 0.0 | 21.97 Comm | 0.066897 | 0.066897 | 0.066897 | 0.0 | 4.04 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.05 Other | | 0.145 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 332 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387301 -2221.1574 -2221.1574 -1210.7637 330.74761 -171.08021 -3791.9586 -2221.1574 0 1387400 -2221.2083 -2221.2083 -17.473414 -14.709508 -22.52837 -15.182364 -2221.2083 0 1387500 -2221.2093 -2221.2093 11.824598 -8.9125096 17.386358 26.999945 -2221.2093 0 1387600 -2221.2093 -2221.2093 -5.7216523 -10.031177 -2.8760768 -4.2577027 -2221.2093 0 1387700 -2221.2093 -2221.2093 0.19657187 -5.0697219 2.8531396 2.8062979 -2221.2093 0 1387800 -2221.2093 -2221.2093 0.1394189 -0.29570616 -1.075515 1.7894779 -2221.2093 0 1387900 -2221.2093 -2221.2093 -0.074631495 -0.39998428 0.13511773 0.040972064 -2221.2093 0 1388000 -2221.2093 -2221.2093 -0.0086783105 -0.037415533 0.0073441119 0.0040364892 -2221.2093 0 1388100 -2221.2093 -2221.2093 -0.0049094725 -0.0052008134 0.0014774869 -0.011005091 -2221.2093 0 1388200 -2221.2093 -2221.2093 6.5036293e-06 5.01828e-05 -1.2768853e-05 -1.7903059e-05 -2221.2093 0 1388300 -2221.2093 -2221.2093 3.0026099e-05 -2.4694206e-05 0.00011232616 2.4463458e-06 -2221.2093 0 1388400 -2221.2093 -2221.2093 1.287929e-06 4.293442e-07 1.6979949e-06 1.7364478e-06 -2221.2093 0 1388500 -2221.2093 -2221.2093 5.085545e-07 2.3347726e-07 6.7179851e-07 6.2038774e-07 -2221.2093 0 1388511 -2221.2093 -2221.2093 -6.4212043e-08 -3.9123985e-08 -1.6257882e-07 9.0666714e-09 -2221.2093 0 Loop time of 2.67626 on 1 procs for 1210 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 = -2221.15736388 -2221.20933391 -2221.20933391 Force two-norm initial, final = 12.8255 5.82234e-10 Force max component initial, final = 12.5424 5.37593e-10 Final line search alpha, max atom move = 1 5.37593e-10 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8812 | 1.8812 | 1.8812 | 0.0 | 70.29 Neigh | 0.4535 | 0.4535 | 0.4535 | 0.0 | 16.95 Comm | 0.082572 | 0.082572 | 0.082572 | 0.0 | 3.09 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0014002 | 0.0014002 | 0.0014002 | 0.0 | 0.05 Other | | 0.2573 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 314 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388511 -2222.1063 -2222.1063 -1482.326 333.56104 -242.41378 -4538.1252 -2222.1063 0 1388600 -2222.1801 -2222.1801 55.057211 14.000288 85.661295 65.510048 -2222.1801 0 1388700 -2222.1817 -2222.1817 2.0639703 5.0336557 -10.289932 11.448187 -2222.1817 0 1388800 -2222.1817 -2222.1817 -12.325312 -21.172372 -11.484698 -4.3188648 -2222.1817 0 1388900 -2222.1817 -2222.1817 -22.033474 -30.381603 -22.163553 -13.555265 -2222.1817 0 1388935 -2222.1817 -2222.1817 -0.3048568 -0.37830972 -0.33868809 -0.19757259 -2222.1817 0 Loop time of 1.11262 on 1 procs for 424 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 = -2222.10625492 -2222.18173015 -2222.18173015 Force two-norm initial, final = 15.3354 0.00214635 Force max component initial, final = 15.0055 0.00125035 Final line search alpha, max atom move = 1 0.00125035 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60036 | 0.60036 | 0.60036 | 0.0 | 53.96 Neigh | 0.36749 | 0.36749 | 0.36749 | 0.0 | 33.03 Comm | 0.057029 | 0.057029 | 0.057029 | 0.0 | 5.13 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.04 Other | | 0.08715 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 324 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388935 -2223.2263 -2223.2263 -1703.2881 352.2148 -254.36073 -5207.7185 -2223.2263 0 1389000 -2223.323 -2223.323 214.28587 110.02008 112.36637 420.47116 -2223.323 0 1389100 -2223.3269 -2223.3269 2.4535857 -36.431679 19.282231 24.510205 -2223.3269 0 1389200 -2223.3271 -2223.3271 7.6530418 -0.3323154 10.677026 12.614415 -2223.3271 0 1389300 -2223.3271 -2223.3271 3.9650629 10.765617 2.2254154 -1.0958438 -2223.3271 0 1389400 -2223.3271 -2223.3271 -0.098416789 -0.055464287 -0.10993302 -0.12985306 -2223.3271 0 1389500 -2223.3271 -2223.3271 -0.01846224 -0.14564857 -0.032423747 0.1226856 -2223.3271 0 1389589 -2223.3271 -2223.3271 0.0042110117 0.13364415 -0.017274015 -0.1037371 -2223.3271 0 Loop time of 1.8694 on 1 procs for 654 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 = -2223.22630548 -2223.32710299 -2223.32710299 Force two-norm initial, final = 17.5832 0.000792132 Force max component initial, final = 17.2128 0.0004415 Final line search alpha, max atom move = 1 0.0004415 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.151 | 1.151 | 1.151 | 0.0 | 61.57 Neigh | 0.48701 | 0.48701 | 0.48701 | 0.0 | 26.05 Comm | 0.10354 | 0.10354 | 0.10354 | 0.0 | 5.54 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.04 Other | | 0.1269 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 352 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389589 -2224.5009 -2224.5009 -1865.5471 334.76078 -244.28778 -5687.1144 -2224.5009 0 1389600 -2224.6006 -2224.6006 -222.19064 -148.27379 -300.97047 -217.32764 -2224.6006 0 1389700 -2224.6231 -2224.6231 14.431214 -91.287706 114.15892 20.42243 -2224.6231 0 1389800 -2224.6246 -2224.6246 -258.85102 -283.73121 -384.53057 -108.29129 -2224.6246 0 1389900 -2224.6247 -2224.6247 15.037111 -1.4468874 26.149944 20.408278 -2224.6247 0 1390000 -2224.6247 -2224.6247 -0.2713359 -0.27789582 -0.66354495 0.12743307 -2224.6247 0 1390100 -2224.6247 -2224.6247 0.14722895 0.20453501 0.032649593 0.20450225 -2224.6247 0 1390200 -2224.6247 -2224.6247 -0.031740472 0.46982713 0.0098431095 -0.57489166 -2224.6247 0 1390300 -2224.6247 -2224.6247 0.052564327 0.033367507 0.051105744 0.073219732 -2224.6247 0 1390400 -2224.6247 -2224.6247 -0.14649228 -0.89068525 -0.021037191 0.4722456 -2224.6247 0 1390500 -2224.6247 -2224.6247 0.030984131 0.053059449 -0.0011329488 0.041025892 -2224.6247 0 1390580 -2224.6247 -2224.6247 0.089345769 0.21409699 0.001424343 0.052515974 -2224.6247 0 Loop time of 3.04063 on 1 procs for 991 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 = -2224.50094962 -2224.62473215 -2224.62473215 Force two-norm initial, final = 19.1897 0.000870858 Force max component initial, final = 18.789 0.000706925 Final line search alpha, max atom move = 1 0.000706925 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0272 | 2.0272 | 2.0272 | 0.0 | 66.67 Neigh | 0.64893 | 0.64893 | 0.64893 | 0.0 | 21.34 Comm | 0.10625 | 0.10625 | 0.10625 | 0.0 | 3.49 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.04 Other | | 0.2568 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 438 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390580 -2225.8878 -2225.8878 -1959.881 274.21152 -229.51655 -5924.3379 -2225.8878 0 1390600 -2226.0078 -2226.0078 513.08615 1292.312 -978.63057 1225.577 -2226.0078 0 1390700 -2226.0253 -2226.0253 17.057329 529.61736 -15.77708 -462.66829 -2226.0253 0 1390800 -2226.0265 -2226.0265 2.63375 5.1622158 -0.66639772 3.4054319 -2226.0265 0 1390900 -2226.0265 -2226.0265 0.7926979 2.3532723 1.4490824 -1.424261 -2226.0265 0 1391000 -2226.0265 -2226.0265 0.13292903 0.13401074 0.48118455 -0.21640819 -2226.0265 0 1391100 -2226.0265 -2226.0265 -0.26655242 -0.19984499 -0.049892966 -0.5499193 -2226.0265 0 1391200 -2226.0265 -2226.0265 -0.014772907 0.043567219 -0.069603519 -0.018282421 -2226.0265 0 1391300 -2226.0265 -2226.0265 0.0016103236 -0.020002347 0.0069781803 0.017855137 -2226.0265 0 1391400 -2226.0265 -2226.0265 1.8522751e-07 8.5114046e-08 6.8662699e-07 -2.160585e-07 -2226.0265 0 1391465 -2226.0265 -2226.0265 6.1669241e-07 2.0689798e-07 8.6882031e-07 7.7435894e-07 -2226.0265 0 Loop time of 2.1762 on 1 procs for 885 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 = -2225.88779824 -2226.0265468 -2226.0265468 Force two-norm initial, final = 19.9796 4.05439e-09 Force max component initial, final = 19.5633 2.86778e-09 Final line search alpha, max atom move = 1 2.86778e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3751 | 1.3751 | 1.3751 | 0.0 | 63.19 Neigh | 0.55032 | 0.55032 | 0.55032 | 0.0 | 25.29 Comm | 0.074111 | 0.074111 | 0.074111 | 0.0 | 3.41 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.05 Other | | 0.1755 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 407 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391465 -2227.303 -2227.303 -1979.6868 131.2778 -196.07686 -5874.2613 -2227.303 0 1391500 -2227.431 -2227.431 -74.956276 -15.90539 -146.43405 -62.529388 -2227.431 0 1391600 -2227.4404 -2227.4404 203.09128 221.05688 97.953286 290.26368 -2227.4404 0 1391700 -2227.4408 -2227.4408 -16.73355 -19.994993 -23.617882 -6.5877735 -2227.4408 0 1391800 -2227.4408 -2227.4408 1.9388847 2.8310474 4.5090732 -1.5234663 -2227.4408 0 1391900 -2227.4408 -2227.4408 -0.25535484 -0.0033467521 -0.15382298 -0.60889477 -2227.4408 0 1392000 -2227.4408 -2227.4408 0.76127634 0.76617527 0.69402751 0.82362623 -2227.4408 0 1392100 -2227.4408 -2227.4408 -0.026390975 0.029722392 0.037006127 -0.14590144 -2227.4408 0 1392200 -2227.4408 -2227.4408 0.006485003 -0.010319753 -0.12164996 0.15142472 -2227.4408 0 1392300 -2227.4408 -2227.4408 0.0022631509 0.0080205882 -0.0082642609 0.0070331254 -2227.4408 0 1392400 -2227.4408 -2227.4408 1.6611535e-05 3.7888509e-06 5.727029e-05 -1.1224535e-05 -2227.4408 0 1392488 -2227.4408 -2227.4408 5.5850141e-05 -4.9131557e-05 0.00018645302 3.0228959e-05 -2227.4408 0 Loop time of 3.89223 on 1 procs for 1023 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 = -2227.30303071 -2227.44084747 -2227.44084747 Force two-norm initial, final = 19.7889 6.48606e-07 Force max component initial, final = 19.3884 6.15143e-07 Final line search alpha, max atom move = 1 6.15143e-07 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4577 | 2.4577 | 2.4577 | 0.0 | 63.14 Neigh | 0.84716 | 0.84716 | 0.84716 | 0.0 | 21.77 Comm | 0.22673 | 0.22673 | 0.22673 | 0.0 | 5.83 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.03 Other | | 0.3591 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 394 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392488 -2228.61 -2228.61 -1762.3516 -17.746012 -61.716946 -5207.5919 -2228.61 0 1392500 -2228.6989 -2228.6989 7.4049981 156.63756 -224.80197 90.379411 -2228.6989 0 1392600 -2228.7197 -2228.7197 85.876956 122.32483 32.125218 103.18082 -2228.7197 0 1392700 -2228.7204 -2228.7204 12.626636 47.015478 -1.5786865 -7.556884 -2228.7204 0 1392800 -2228.7204 -2228.7204 5.1791663 23.155398 -8.5798081 0.96190897 -2228.7204 0 1392900 -2228.7205 -2228.7205 3.4630821 7.9583066 -3.9278621 6.3588017 -2228.7205 0 1393000 -2228.7205 -2228.7205 -0.60015621 0.52409682 0.24867844 -2.5732439 -2228.7205 0 1393100 -2228.7205 -2228.7205 -0.78458653 0.35986837 -2.4535158 -0.26011213 -2228.7205 0 1393200 -2228.7205 -2228.7205 -0.0085610827 -0.67806235 -0.066481523 0.71886062 -2228.7205 0 1393300 -2228.7205 -2228.7205 0.045110397 0.093007241 0.0076488305 0.034675119 -2228.7205 0 1393390 -2228.7205 -2228.7205 0.010301665 0.016601108 0.0086247147 0.0056791733 -2228.7205 0 Loop time of 3.67215 on 1 procs for 902 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 = -2228.60995393 -2228.72046758 -2228.72046758 Force two-norm initial, final = 17.5369 8.07784e-05 Force max component initial, final = 17.1798 5.47378e-05 Final line search alpha, max atom move = 1 5.47378e-05 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2526 | 2.2526 | 2.2526 | 0.0 | 61.34 Neigh | 1.0005 | 1.0005 | 1.0005 | 0.0 | 27.25 Comm | 0.16153 | 0.16153 | 0.16153 | 0.0 | 4.40 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.03 Other | | 0.2561 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 424 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393390 -2229.6126 -2229.6126 -1323.8325 -197.66216 98.611909 -3872.4471 -2229.6126 0 1393400 -2229.6558 -2229.6558 -2281.2588 -1298.1986 -1138.6608 -4406.917 -2229.6558 0 1393500 -2229.6726 -2229.6726 2.3024745 -56.614687 -13.949393 77.471504 -2229.6726 0 1393600 -2229.673 -2229.673 0.80164202 -0.067473366 1.7476208 0.72477861 -2229.673 0 1393700 -2229.673 -2229.673 16.404181 8.6889304 10.407464 30.116148 -2229.673 0 1393800 -2229.673 -2229.673 -0.32326446 -0.14775513 -0.52151065 -0.30052762 -2229.673 0 1393900 -2229.673 -2229.673 -0.11417339 -0.32160017 0.075739676 -0.096659676 -2229.673 0 1394000 -2229.673 -2229.673 -0.24154094 -0.32075984 -0.21169976 -0.19216323 -2229.673 0 1394100 -2229.673 -2229.673 0.0062038319 0.012272501 -0.0066689718 0.013007966 -2229.673 0 1394200 -2229.673 -2229.673 0.079437198 0.10455944 0.082381489 0.051370658 -2229.673 0 1394300 -2229.673 -2229.673 0.055487386 0.036748452 0.074617449 0.055096257 -2229.673 0 1394400 -2229.673 -2229.673 0.089604144 0.12332033 0.085754533 0.059737566 -2229.673 0 1394500 -2229.673 -2229.673 -0.00055937973 -0.00060669918 -0.00043254215 -0.00063889787 -2229.673 0 1394600 -2229.673 -2229.673 -5.3832382e-05 -0.00021400697 0.00040293778 -0.00035042795 -2229.673 0 1394700 -2229.673 -2229.673 -1.6411414e-06 -5.0723052e-06 -9.9788453e-08 2.4866941e-07 -2229.673 0 1394800 -2229.673 -2229.673 -4.5777089e-08 3.6901077e-07 -3.9692765e-07 -1.0941438e-07 -2229.673 0 1394848 -2229.673 -2229.673 4.630174e-07 5.1978053e-07 4.3978118e-07 4.2949049e-07 -2229.673 0 Loop time of 5.10525 on 1 procs for 1458 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 = -2229.61260849 -2229.67298255 -2229.67298255 Force two-norm initial, final = 13.0621 2.85392e-09 Force max component initial, final = 12.7699 1.71342e-09 Final line search alpha, max atom move = 1 1.71342e-09 Iterations, force evaluations = 1458 2916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7517 | 3.7517 | 3.7517 | 0.0 | 73.49 Neigh | 0.6819 | 0.6819 | 0.6819 | 0.0 | 13.36 Comm | 0.26785 | 0.26785 | 0.26785 | 0.0 | 5.25 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.01 Modify | 0.017436 | 0.017436 | 0.017436 | 0.0 | 0.34 Other | | 0.386 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 Neighbor list builds = 340 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394848 -2230.1024 -2230.1024 -654.58702 -432.17957 305.63794 -1837.2194 -2230.1024 0 1394900 -2230.1148 -2230.1148 18.980358 47.074157 24.233098 -14.36618 -2230.1148 0 1395000 -2230.1154 -2230.1154 3.9857852 43.071743 29.687577 -60.801964 -2230.1154 0 1395100 -2230.1155 -2230.1155 -0.97819409 -3.1421998 -3.8370526 4.0446701 -2230.1155 0 1395200 -2230.1155 -2230.1155 -0.57980395 3.8743596 -1.7588965 -3.854875 -2230.1155 0 1395287 -2230.1155 -2230.1155 -0.0062809508 0.0063948303 0.0061989294 -0.031436612 -2230.1155 0 Loop time of 1.94979 on 1 procs for 439 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 = -2230.1023654 -2230.11547518 -2230.11547518 Force two-norm initial, final = 6.42806 0.00016673 Force max component initial, final = 6.0567 0.000103639 Final line search alpha, max atom move = 1 0.000103639 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0821 | 1.0821 | 1.0821 | 0.0 | 55.50 Neigh | 0.65504 | 0.65504 | 0.65504 | 0.0 | 33.60 Comm | 0.084097 | 0.084097 | 0.084097 | 0.0 | 4.31 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.03 Other | | 0.1279 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 306 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395287 -2229.9746 -2229.9746 177.75715 -643.14297 569.69978 606.71463 -2229.9746 0 1395300 -2229.976 -2229.976 -36.703404 -11.11869 -45.023586 -53.967937 -2229.976 0 1395400 -2229.9763 -2229.9763 0.11791224 -1.3552839 1.2720953 0.43692536 -2229.9763 0 1395500 -2229.9763 -2229.9763 -0.6638785 0.26738867 -0.63208311 -1.626941 -2229.9763 0 1395600 -2229.9763 -2229.9763 0.45195662 0.52567465 -0.4121538 1.242349 -2229.9763 0 1395700 -2229.9763 -2229.9763 0.12948587 0.23855197 0.015894784 0.13401085 -2229.9763 0 1395800 -2229.9763 -2229.9763 -0.052756694 -0.21060733 0.067264958 -0.01492771 -2229.9763 0 1395832 -2229.9763 -2229.9763 -0.016148804 -0.014216686 -0.15105011 0.11682038 -2229.9763 0 Loop time of 1.95332 on 1 procs for 545 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 = -2229.97463736 -2229.97627553 -2229.97627553 Force two-norm initial, final = 3.49386 0.00075953 Force max component initial, final = 2.11994 0.00049787 Final line search alpha, max atom move = 1 0.00049787 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3559 | 1.3559 | 1.3559 | 0.0 | 69.42 Neigh | 0.32687 | 0.32687 | 0.32687 | 0.0 | 16.73 Comm | 0.096702 | 0.096702 | 0.096702 | 0.0 | 4.95 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.016798 | 0.016798 | 0.016798 | 0.0 | 0.86 Other | | 0.1569 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 164 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395832 -2229.3063 -2229.3063 972.44465 -760.37637 764.36705 2913.3433 -2229.3063 0 1395900 -2229.3356 -2229.3356 130.76703 212.00128 -34.043923 214.34373 -2229.3356 0 1396000 -2229.3365 -2229.3365 -16.948765 64.95364 -61.540834 -54.259101 -2229.3365 0 1396100 -2229.3365 -2229.3365 -1.0680103 7.5715073 -12.963404 2.1878656 -2229.3365 0 1396200 -2229.3365 -2229.3365 0.28128129 0.26871914 -0.26776602 0.84289074 -2229.3365 0 1396300 -2229.3365 -2229.3365 -0.78549104 -0.86924541 -2.9821854 1.4949577 -2229.3365 0 1396400 -2229.3365 -2229.3365 0.37564484 0.38012739 0.60801284 0.13879429 -2229.3365 0 1396500 -2229.3365 -2229.3365 -0.020345628 0.14834248 -0.22837719 0.018997821 -2229.3365 0 1396600 -2229.3365 -2229.3365 0.060655337 -0.081625701 -0.0022293039 0.26582102 -2229.3365 0 1396700 -2229.3365 -2229.3365 0.068187104 0.0232548 0.017801198 0.16350531 -2229.3365 0 1396747 -2229.3365 -2229.3365 -0.016696471 -0.055979693 -0.024559887 0.030450166 -2229.3365 0 Loop time of 2.69043 on 1 procs for 915 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 = -2229.30627086 -2229.33652799 -2229.33652799 Force two-norm initial, final = 10.4342 0.00023325 Force max component initial, final = 9.60335 0.000184592 Final line search alpha, max atom move = 1 0.000184592 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6947 | 1.6947 | 1.6947 | 0.0 | 62.99 Neigh | 0.66177 | 0.66177 | 0.66177 | 0.0 | 24.60 Comm | 0.11781 | 0.11781 | 0.11781 | 0.0 | 4.38 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.04 Other | | 0.2148 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 406 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396747 -2228.3064 -2228.3064 1546.1195 -796.87443 875.57086 4559.6622 -2228.3064 0 1396800 -2228.3717 -2228.3717 -331.25678 -313.88892 -640.32602 -39.555398 -2228.3717 0 1396900 -2228.3756 -2228.3756 -30.565705 11.592435 -63.058744 -40.230805 -2228.3756 0 1397000 -2228.3756 -2228.3756 4.4357909 -1.0302976 18.0907 -3.7530299 -2228.3756 0 1397100 -2228.3756 -2228.3756 1.4694633 0.43511884 2.507675 1.4655959 -2228.3756 0 1397200 -2228.3756 -2228.3756 -1.0970325 -2.131792 -0.03566923 -1.1236364 -2228.3756 0 1397300 -2228.3756 -2228.3756 -0.032122111 -0.09710561 -0.061639396 0.062378674 -2228.3756 0 1397400 -2228.3756 -2228.3756 -0.026952605 -0.018973651 -0.034607549 -0.027276614 -2228.3756 0 1397439 -2228.3756 -2228.3756 -0.049564063 -0.048921379 -0.075844322 -0.023926487 -2228.3756 0 Loop time of 1.87728 on 1 procs for 692 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.30637906 -2228.37560589 -2228.37560589 Force two-norm initial, final = 15.8345 0.000309389 Force max component initial, final = 15.033 0.000250107 Final line search alpha, max atom move = 1 0.000250107 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1603 | 1.1603 | 1.1603 | 0.0 | 61.81 Neigh | 0.52988 | 0.52988 | 0.52988 | 0.0 | 28.23 Comm | 0.059684 | 0.059684 | 0.059684 | 0.0 | 3.18 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.04 Other | | 0.1264 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 344 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397439 -2227.1919 -2227.1919 1773.5031 -805.3094 874.34991 5251.4687 -2227.1919 0 1397500 -2227.2785 -2227.2785 18.189843 10.203389 -45.962943 90.329082 -2227.2785 0 1397600 -2227.2823 -2227.2823 11.703764 28.719521 66.780333 -60.388561 -2227.2823 0 1397700 -2227.2824 -2227.2824 21.672485 -17.045795 66.673054 15.390197 -2227.2824 0 1397800 -2227.2824 -2227.2824 0.042306416 2.7252083 -1.1261761 -1.472113 -2227.2824 0 1397900 -2227.2824 -2227.2824 1.8260775 7.9750642 -4.9752696 2.478438 -2227.2824 0 1398000 -2227.2824 -2227.2824 0.034910916 0.059434418 0.11263181 -0.067333479 -2227.2824 0 1398100 -2227.2824 -2227.2824 -0.022576672 0.028447027 -0.047296917 -0.048880126 -2227.2824 0 1398200 -2227.2824 -2227.2824 -0.17857069 -0.67751001 -0.15966273 0.30146067 -2227.2824 0 1398300 -2227.2824 -2227.2824 -0.0015580176 0.0080247908 -0.0060450496 -0.0066537941 -2227.2824 0 1398400 -2227.2824 -2227.2824 -0.00014675538 -0.00045294458 -0.00026148884 0.00027416728 -2227.2824 0 1398500 -2227.2824 -2227.2824 -5.0652722e-07 -8.6210328e-07 -1.0670079e-06 4.0952954e-07 -2227.2824 0 1398581 -2227.2824 -2227.2824 6.8129615e-09 -1.0551293e-08 2.2803665e-08 8.1865124e-09 -2227.2824 0 Loop time of 2.29902 on 1 procs for 1142 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 = -2227.19188229 -2227.28239013 -2227.28239013 Force two-norm initial, final = 18.1108 4.44632e-10 Force max component initial, final = 17.3191 9.92488e-11 Final line search alpha, max atom move = 1 9.92488e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5044 | 1.5044 | 1.5044 | 0.0 | 65.44 Neigh | 0.49157 | 0.49157 | 0.49157 | 0.0 | 21.38 Comm | 0.094527 | 0.094527 | 0.094527 | 0.0 | 4.11 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.06 Other | | 0.207 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 374 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398581 -2226.1044 -2226.1044 1806.6294 -727.19854 807.93426 5339.1526 -2226.1044 0 1398600 -2226.1849 -2226.1849 -243.26104 -499.2076 -56.567651 -174.00786 -2226.1849 0 1398700 -2226.1941 -2226.1941 -30.023094 -20.880315 -62.69085 -6.4981175 -2226.1941 0 1398800 -2226.1957 -2226.1957 -2.1772153 -2.5263093 0.59748994 -4.6028266 -2226.1957 0 1398900 -2226.1958 -2226.1958 -0.50010398 -3.3861849 1.3536068 0.53226613 -2226.1958 0 1399000 -2226.1958 -2226.1958 -4.5013648 -9.2570427 0.058285243 -4.305337 -2226.1958 0 1399100 -2226.1958 -2226.1958 0.014437836 2.8344444 -5.3732693 2.5821385 -2226.1958 0 1399200 -2226.1958 -2226.1958 -0.24002637 -0.90751514 -0.0020859497 0.18952198 -2226.1958 0 1399300 -2226.1958 -2226.1958 0.036630128 0.92204393 0.16190329 -0.97405684 -2226.1958 0 1399311 -2226.1958 -2226.1958 0.070229704 0.077246425 0.2062101 -0.072767411 -2226.1958 0 Loop time of 2.04069 on 1 procs for 730 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 = -2226.10443886 -2226.19581522 -2226.19581522 Force two-norm initial, final = 18.3259 0.000775289 Force max component initial, final = 17.6145 0.000680524 Final line search alpha, max atom move = 1 0.000680524 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1267 | 1.1267 | 1.1267 | 0.0 | 55.21 Neigh | 0.64834 | 0.64834 | 0.64834 | 0.0 | 31.77 Comm | 0.094134 | 0.094134 | 0.094134 | 0.0 | 4.61 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.04 Other | | 0.1704 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 472 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399311 -2225.1287 -2225.1287 1636.1191 -684.94723 693.85827 4899.4461 -2225.1287 0 1399400 -2225.2032 -2225.2032 -14.663849 -100.82883 13.937725 42.899554 -2225.2032 0 1399500 -2225.2053 -2225.2053 10.656005 29.431312 -9.4009081 11.937609 -2225.2053 0 1399600 -2225.2054 -2225.2054 -2.547209 -4.4872993 -10.061368 6.9070405 -2225.2054 0 1399700 -2225.2054 -2225.2054 -9.3385297 -20.389528 -7.548475 -0.077586298 -2225.2054 0 1399800 -2225.2054 -2225.2054 1.1645464 1.9012214 2.8652475 -1.2728296 -2225.2054 0 1399900 -2225.2054 -2225.2054 0.46198194 1.2152014 -0.8969535 1.0676979 -2225.2054 0 1400000 -2225.2054 -2225.2054 -0.029523751 -0.050845178 -0.054166066 0.016439992 -2225.2054 0 1400057 -2225.2054 -2225.2054 -0.045725039 -0.0032030634 -0.011779233 -0.12219282 -2225.2054 0 Loop time of 1.95432 on 1 procs for 746 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 = -2225.12874715 -2225.20541415 -2225.20541415 Force two-norm initial, final = 16.8045 0.000406112 Force max component initial, final = 16.1699 0.000403265 Final line search alpha, max atom move = 1 0.000403265 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2668 | 1.2668 | 1.2668 | 0.0 | 64.82 Neigh | 0.44121 | 0.44121 | 0.44121 | 0.0 | 22.58 Comm | 0.074165 | 0.074165 | 0.074165 | 0.0 | 3.79 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.04 Other | | 0.1711 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 394 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400057 -2224.3011 -2224.3011 1422.4891 -540.00725 580.96495 4226.5097 -2224.3011 0 1400100 -2224.3546 -2224.3546 -219.62598 -58.117382 -237.10825 -363.6523 -2224.3546 0 1400200 -2224.358 -2224.358 -25.7253 25.472094 -26.739753 -75.908243 -2224.358 0 1400300 -2224.3581 -2224.3581 4.2779108 17.697529 -3.3913994 -1.4723973 -2224.3581 0 1400400 -2224.3581 -2224.3581 -0.69790085 0.010997277 -1.4560428 -0.64865699 -2224.3581 0 1400500 -2224.3581 -2224.3581 0.5845075 0.97498395 0.63755943 0.14097912 -2224.3581 0 1400600 -2224.3581 -2224.3581 -0.37259992 -0.47099749 -0.12054325 -0.52625903 -2224.3581 0 1400700 -2224.3581 -2224.3581 0.13130743 0.01630032 0.26596572 0.11165624 -2224.3581 0 1400800 -2224.3581 -2224.3581 0.074589386 0.092124232 0.011562111 0.12008181 -2224.3581 0 1400872 -2224.3581 -2224.3581 -0.0071512517 0.11046344 -0.038105316 -0.093811878 -2224.3581 0 Loop time of 1.84896 on 1 procs for 815 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 = -2224.3010863 -2224.35806498 -2224.35806498 Force two-norm initial, final = 14.4661 0.000579972 Force max component initial, final = 13.9538 0.000364828 Final line search alpha, max atom move = 1 0.000364828 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1131 | 1.1131 | 1.1131 | 0.0 | 60.20 Neigh | 0.47917 | 0.47917 | 0.47917 | 0.0 | 25.92 Comm | 0.10079 | 0.10079 | 0.10079 | 0.0 | 5.45 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.04 Other | | 0.1549 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 368 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400872 -2223.641 -2223.641 1126.2987 -462.62646 447.59557 3393.927 -2223.641 0 1400900 -2223.6737 -2223.6737 -436.95808 -547.5681 -145.68513 -617.62102 -2223.6737 0 1401000 -2223.6779 -2223.6779 -35.948762 3.9958318 25.682263 -137.52438 -2223.6779 0 1401100 -2223.678 -2223.678 8.7873644 19.6348 4.9815023 1.7457907 -2223.678 0 1401200 -2223.678 -2223.678 0.5207903 0.18143661 -0.20919456 1.5901288 -2223.678 0 1401300 -2223.678 -2223.678 0.3542872 0.38969235 0.094453342 0.57871591 -2223.678 0 1401400 -2223.678 -2223.678 0.21567841 0.30171557 0.2769806 0.068339044 -2223.678 0 1401500 -2223.678 -2223.678 -0.094314119 -0.27456254 -0.62504518 0.61666536 -2223.678 0 1401600 -2223.678 -2223.678 -0.0021886904 -0.0086657183 0.0052624408 -0.0031627936 -2223.678 0 1401700 -2223.678 -2223.678 -5.537493e-06 -3.1287666e-05 2.4247905e-05 -9.572718e-06 -2223.678 0 1401800 -2223.678 -2223.678 -4.6579447e-09 3.4021587e-09 -3.4485685e-08 1.7109692e-08 -2223.678 0 1401811 -2223.678 -2223.678 -5.1586512e-09 -1.713927e-09 -3.0335909e-09 -1.0728436e-08 -2223.678 0 Loop time of 2.6468 on 1 procs for 939 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 = -2223.64095426 -2223.67798903 -2223.67798903 Force two-norm initial, final = 11.6211 7.28731e-11 Force max component initial, final = 11.2085 3.54303e-11 Final line search alpha, max atom move = 1 3.54303e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7978 | 1.7978 | 1.7978 | 0.0 | 67.92 Neigh | 0.50375 | 0.50375 | 0.50375 | 0.0 | 19.03 Comm | 0.11638 | 0.11638 | 0.11638 | 0.0 | 4.40 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.04 Other | | 0.2275 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 314 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401811 -2223.1536 -2223.1536 846.14596 -327.5658 334.93527 2531.0684 -2223.1536 0 1401900 -2223.174 -2223.174 -5.3927545 287.59764 -278.95659 -24.819316 -2223.174 0 1402000 -2223.1742 -2223.1742 0.19721747 -4.2087226 -1.125068 5.9254431 -2223.1742 0 1402100 -2223.1742 -2223.1742 -1.1749847 0.50819369 -1.7449975 -2.2881504 -2223.1742 0 1402200 -2223.1742 -2223.1742 -1.342878 -3.2476349 0.7063908 -1.4873899 -2223.1742 0 1402300 -2223.1742 -2223.1742 0.82282463 1.3254596 1.9615782 -0.81856398 -2223.1742 0 1402400 -2223.1742 -2223.1742 0.0084276046 0.031339361 0.0039447002 -0.010001248 -2223.1742 0 1402500 -2223.1742 -2223.1742 0.002261302 0.0028463729 -0.0026521971 0.0065897302 -2223.1742 0 1402515 -2223.1742 -2223.1742 -0.000100279 5.5955039e-05 -0.0010023264 0.00064553437 -2223.1742 0 Loop time of 1.39547 on 1 procs for 704 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 = -2223.15363486 -2223.17419497 -2223.17419497 Force two-norm initial, final = 8.65722 4.64168e-06 Force max component initial, final = 8.361 3.31161e-06 Final line search alpha, max atom move = 1 3.31161e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92355 | 0.92355 | 0.92355 | 0.0 | 66.18 Neigh | 0.30335 | 0.30335 | 0.30335 | 0.0 | 21.74 Comm | 0.051713 | 0.051713 | 0.051713 | 0.0 | 3.71 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.05 Other | | 0.116 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 288 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402515 -2222.8429 -2222.8429 512.02618 -254.95932 198.48931 1592.5485 -2222.8429 0 1402600 -2222.851 -2222.851 -46.309038 -93.1077 -22.383564 -23.435851 -2222.851 0 1402700 -2222.8512 -2222.8512 -2.3258802 -1.7369322 -5.7156116 0.47490329 -2222.8512 0 1402800 -2222.8512 -2222.8512 -2.0035346 3.7068037 1.0466059 -10.764014 -2222.8512 0 1402900 -2222.8512 -2222.8512 -0.6905234 -0.30241952 -0.98292802 -0.78622267 -2222.8512 0 1403000 -2222.8512 -2222.8512 -0.072682775 0.083867422 -0.21619358 -0.085722162 -2222.8512 0 1403100 -2222.8512 -2222.8512 0.0089132511 -0.082660696 0.0065901661 0.10281028 -2222.8512 0 1403200 -2222.8512 -2222.8512 -0.0030329727 -0.0063206998 0.0012356552 -0.0040138735 -2222.8512 0 1403300 -2222.8512 -2222.8512 -2.5653542e-05 -5.0956627e-05 5.6766828e-06 -3.1680681e-05 -2222.8512 0 1403362 -2222.8512 -2222.8512 -2.3708995e-06 -1.6671686e-06 -2.2326239e-06 -3.212906e-06 -2222.8512 0 Loop time of 1.71961 on 1 procs for 847 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 = -2222.84285296 -2222.85124116 -2222.85124116 Force two-norm initial, final = 5.46705 1.41115e-08 Force max component initial, final = 5.26176 1.06153e-08 Final line search alpha, max atom move = 1 1.06153e-08 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2098 | 1.2098 | 1.2098 | 0.0 | 70.35 Neigh | 0.28892 | 0.28892 | 0.28892 | 0.0 | 16.80 Comm | 0.062673 | 0.062673 | 0.062673 | 0.0 | 3.64 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.05 Other | | 0.1572 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 276 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403362 -2222.7084 -2222.7084 252.18566 -78.621761 90.821274 744.35745 -2222.7084 0 1403400 -2222.7099 -2222.7099 2.0545426 1.6621817 -11.296886 15.798332 -2222.7099 0 1403500 -2222.7101 -2222.7101 -3.8538288 -14.168834 1.2402808 1.3670663 -2222.7101 0 1403600 -2222.7101 -2222.7101 0.60563705 1.1849985 -0.51834992 1.1502626 -2222.7101 0 1403700 -2222.7101 -2222.7101 -0.26018249 -0.65019833 -0.2745857 0.14423656 -2222.7101 0 1403800 -2222.7101 -2222.7101 0.014676974 0.0092623719 -0.024003847 0.058772397 -2222.7101 0 1403900 -2222.7101 -2222.7101 0.0013091456 0.0023754889 0.0018985134 -0.00034656546 -2222.7101 0 1403902 -2222.7101 -2222.7101 0.0011749474 -0.00047040488 0.00024812218 0.0037471248 -2222.7101 0 Loop time of 1.02924 on 1 procs for 540 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 = -2222.70838071 -2222.71008332 -2222.71008332 Force two-norm initial, final = 2.53233 1.37452e-05 Force max component initial, final = 2.45964 1.23819e-05 Final line search alpha, max atom move = 1 1.23819e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70032 | 0.70032 | 0.70032 | 0.0 | 68.04 Neigh | 0.20452 | 0.20452 | 0.20452 | 0.0 | 19.87 Comm | 0.047477 | 0.047477 | 0.047477 | 0.0 | 4.61 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.05 Other | | 0.07623 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 212 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403902 -2222.7496 -2222.7496 -83.031202 18.742642 -32.262726 -235.57352 -2222.7496 0 1404000 -2222.7497 -2222.7497 2.6131199 5.2688437 3.1276491 -0.55713314 -2222.7497 0 1404100 -2222.7497 -2222.7497 -0.52396591 -0.035917965 0.083749662 -1.6197294 -2222.7497 0 1404200 -2222.7497 -2222.7497 0.07638182 0.031312275 0.078011842 0.11982134 -2222.7497 0 1404300 -2222.7497 -2222.7497 0.1964594 0.32599539 0.10833169 0.15505111 -2222.7497 0 1404400 -2222.7497 -2222.7497 0.029093734 0.045322259 0.038774708 0.0031842364 -2222.7497 0 1404460 -2222.7497 -2222.7497 0.014583532 0.037751315 0.021915983 -0.015916701 -2222.7497 0 Loop time of 0.964466 on 1 procs for 558 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 = -2222.74960686 -2222.74974238 -2222.74974238 Force two-norm initial, final = 0.797398 0.000248137 Force max component initial, final = 0.778471 0.00012475 Final line search alpha, max atom move = 1 0.00012475 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72229 | 0.72229 | 0.72229 | 0.0 | 74.89 Neigh | 0.10468 | 0.10468 | 0.10468 | 0.0 | 10.85 Comm | 0.032993 | 0.032993 | 0.032993 | 0.0 | 3.42 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.06 Other | | 0.1038 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404460 -2222.9669 -2222.9669 -345.17873 164.9028 -133.88106 -1066.5579 -2222.9669 0 1404500 -2222.9704 -2222.9704 -25.574405 -1.7209356 -49.053721 -25.948557 -2222.9704 0 1404600 -2222.9707 -2222.9707 -0.15542822 -26.325288 3.9981866 21.860816 -2222.9707 0 1404700 -2222.9707 -2222.9707 0.080103047 0.44313451 -0.65692829 0.45410292 -2222.9707 0 1404800 -2222.9707 -2222.9707 -1.1649719 -1.0992062 -0.7109342 -1.6847754 -2222.9707 0 1404900 -2222.9707 -2222.9707 -0.23113853 0.2649298 -0.5062865 -0.45205888 -2222.9707 0 1405000 -2222.9707 -2222.9707 0.0094816797 0.0141788 0.0079068283 0.0063594111 -2222.9707 0 1405100 -2222.9707 -2222.9707 -0.002228828 -0.0030968884 0.0010105164 -0.0046001119 -2222.9707 0 1405156 -2222.9707 -2222.9707 0.0018576036 -0.010043716 0.0079915314 0.0076249952 -2222.9707 0 Loop time of 1.37243 on 1 procs for 696 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 = -2222.96692914 -2222.97072563 -2222.97072563 Force two-norm initial, final = 3.65528 5.0417e-05 Force max component initial, final = 3.52446 3.31864e-05 Final line search alpha, max atom move = 1 3.31864e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95726 | 0.95726 | 0.95726 | 0.0 | 69.75 Neigh | 0.24564 | 0.24564 | 0.24564 | 0.0 | 17.90 Comm | 0.049204 | 0.049204 | 0.049204 | 0.0 | 3.59 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.06 Other | | 0.1194 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 250 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405156 -2223.36 -2223.36 -614.01467 266.66072 -235.5644 -1873.1403 -2223.36 0 1405200 -2223.3715 -2223.3715 -22.533656 -76.291145 -39.121962 47.812138 -2223.3715 0 1405300 -2223.3722 -2223.3722 -6.9508753 -23.165053 12.372887 -10.06046 -2223.3722 0 1405400 -2223.3723 -2223.3723 -8.3391881 -10.206726 -2.351558 -12.45928 -2223.3723 0 1405500 -2223.3723 -2223.3723 -0.33075611 -0.19812928 -0.29235482 -0.50178422 -2223.3723 0 1405600 -2223.3723 -2223.3723 0.54896298 0.20684107 -0.31553589 1.7555838 -2223.3723 0 1405700 -2223.3723 -2223.3723 -0.010672482 -0.01190992 -0.012726281 -0.0073812452 -2223.3723 0 1405800 -2223.3723 -2223.3723 0.00011442488 -0.00042029998 0.0013683427 -0.00060476806 -2223.3723 0 1405900 -2223.3723 -2223.3723 2.6596378e-07 3.8654615e-07 8.1737855e-08 3.2960734e-07 -2223.3723 0 1405991 -2223.3723 -2223.3723 -1.0066916e-07 7.6793542e-08 -5.1158964e-08 -3.2764204e-07 -2223.3723 0 Loop time of 3.04784 on 1 procs for 835 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 = -2223.35995481 -2223.37229826 -2223.37229826 Force two-norm initial, final = 6.41384 1.16979e-09 Force max component initial, final = 6.1893 1.08262e-09 Final line search alpha, max atom move = 1 1.08262e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0391 | 2.0391 | 2.0391 | 0.0 | 66.90 Neigh | 0.67409 | 0.67409 | 0.67409 | 0.0 | 22.12 Comm | 0.13052 | 0.13052 | 0.13052 | 0.0 | 4.28 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.03 Other | | 0.203 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 320 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405991 -2223.927 -2223.927 -891.75121 336.95761 -346.7545 -2665.4567 -2223.927 0 1406000 -2223.9441 -2223.9441 -243.86385 -119.767 -128.96229 -482.86225 -2223.9441 0 1406100 -2223.9519 -2223.9519 -17.853203 -40.803163 1.8945615 -14.651008 -2223.9519 0 1406200 -2223.9524 -2223.9524 67.875282 108.21525 28.699629 66.710965 -2223.9524 0 1406300 -2223.9525 -2223.9525 5.2171949 -20.253276 8.5067912 27.398069 -2223.9525 0 1406400 -2223.9525 -2223.9525 2.4009788 0.76114022 0.95703296 5.4847632 -2223.9525 0 1406500 -2223.9525 -2223.9525 -0.42485068 -0.49639473 0.20990404 -0.98806136 -2223.9525 0 1406543 -2223.9525 -2223.9525 -0.007079406 -0.028777414 0.010695827 -0.003156631 -2223.9525 0 Loop time of 2.39014 on 1 procs for 552 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.92704627 -2223.95251627 -2223.95251627 Force two-norm initial, final = 9.11282 0.000205027 Force max component initial, final = 8.80597 9.50494e-05 Final line search alpha, max atom move = 1 9.50494e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2869 | 1.2869 | 1.2869 | 0.0 | 53.84 Neigh | 0.83696 | 0.83696 | 0.83696 | 0.0 | 35.02 Comm | 0.099445 | 0.099445 | 0.099445 | 0.0 | 4.16 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.03 Other | | 0.1661 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 462 Dangerous builds = 349 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406543 -2224.665 -2224.665 -1113.0603 443.52047 -425.95867 -3356.7427 -2224.665 0 1406600 -2224.7053 -2224.7053 39.583148 51.001123 37.54591 30.20241 -2224.7053 0 1406700 -2224.7066 -2224.7066 12.475086 21.270571 12.47601 3.6786776 -2224.7066 0 1406800 -2224.7067 -2224.7067 2.4228349 -1.8756205 9.4133863 -0.26926113 -2224.7067 0 1406900 -2224.7068 -2224.7068 -0.71690781 1.3753901 -1.8476953 -1.6784182 -2224.7068 0 1407000 -2224.7068 -2224.7068 -0.43820674 -1.3529293 1.6506545 -1.6123454 -2224.7068 0 1407100 -2224.7068 -2224.7068 -0.071307919 -0.30875416 0.05107429 0.043756117 -2224.7068 0 1407200 -2224.7068 -2224.7068 -0.054637301 -0.174227 -0.61200892 0.62232401 -2224.7068 0 1407300 -2224.7068 -2224.7068 0.00464523 -0.0079304906 -0.0016040196 0.0234702 -2224.7068 0 1407400 -2224.7068 -2224.7068 0.0028442702 0.021365712 -0.028035689 0.015202788 -2224.7068 0 1407500 -2224.7068 -2224.7068 4.6221357e-05 -0.00010428761 7.0126754e-05 0.00017282493 -2224.7068 0 1407600 -2224.7068 -2224.7068 -0.0001280374 -0.00011696047 -0.00013710867 -0.00013004306 -2224.7068 0 1407700 -2224.7068 -2224.7068 -8.4360809e-07 -9.8040593e-07 -2.8389273e-07 -1.2665256e-06 -2224.7068 0 1407760 -2224.7068 -2224.7068 -3.1766753e-08 -4.4432225e-08 -2.1407726e-08 -2.9460307e-08 -2224.7068 0 Loop time of 3.1676 on 1 procs for 1217 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 = -2224.66500206 -2224.70675779 -2224.70675779 Force two-norm initial, final = 11.4831 2.38258e-10 Force max component initial, final = 11.0874 1.46713e-10 Final line search alpha, max atom move = 1 1.46713e-10 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9876 | 1.9876 | 1.9876 | 0.0 | 62.75 Neigh | 0.73457 | 0.73457 | 0.73457 | 0.0 | 23.19 Comm | 0.13566 | 0.13566 | 0.13566 | 0.0 | 4.28 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 0.05 Other | | 0.3081 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 472 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407760 -2225.5604 -2225.5604 -1318.9704 550.97766 -518.86768 -3989.0212 -2225.5604 0 1407800 -2225.615 -2225.615 -239.22114 -395.53192 -68.533503 -253.59799 -2225.615 0 1407900 -2225.6198 -2225.6198 4.7077886 -36.302203 35.395033 15.030536 -2225.6198 0 1408000 -2225.6202 -2225.6202 -0.66593863 8.3218239 -4.2506936 -6.0689461 -2225.6202 0 1408100 -2225.6203 -2225.6203 1.8560362 4.8948446 -1.3001204 1.9733844 -2225.6203 0 1408200 -2225.6203 -2225.6203 -0.18685654 -0.74423301 -0.78036074 0.96402413 -2225.6203 0 1408300 -2225.6203 -2225.6203 -0.050113052 0.22555022 -0.10931136 -0.26657801 -2225.6203 0 1408400 -2225.6203 -2225.6203 0.16413466 0.36608517 0.38882227 -0.26250345 -2225.6203 0 1408455 -2225.6203 -2225.6203 -0.14390353 -0.007889095 -0.3502071 -0.073614394 -2225.6203 0 Loop time of 2.34123 on 1 procs for 695 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 = -2225.56039299 -2225.62025858 -2225.62025858 Force two-norm initial, final = 13.6592 0.00127642 Force max component initial, final = 13.1722 0.0011561 Final line search alpha, max atom move = 1 0.0011561 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.347 | 1.347 | 1.347 | 0.0 | 57.53 Neigh | 0.71033 | 0.71033 | 0.71033 | 0.0 | 30.34 Comm | 0.10333 | 0.10333 | 0.10333 | 0.0 | 4.41 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.04 Other | | 0.1795 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 Neighbor list builds = 448 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408455 -2226.5844 -2226.5844 -1487.9021 615.32051 -631.39548 -4447.6312 -2226.5844 0 1408500 -2226.657 -2226.657 -70.572109 -45.68509 -155.38302 -10.648215 -2226.657 0 1408600 -2226.6605 -2226.6605 -27.439698 -32.475515 5.9890994 -55.832679 -2226.6605 0 1408700 -2226.6606 -2226.6606 -13.676271 -24.477397 -2.0234328 -14.527983 -2226.6606 0 1408800 -2226.6606 -2226.6606 -3.8919603 0.47917389 -8.6816997 -3.4733551 -2226.6606 0 1408900 -2226.6606 -2226.6606 -0.086745443 -0.015734049 -0.0056788348 -0.23882345 -2226.6606 0 1409000 -2226.6606 -2226.6606 0.11993449 0.14686471 0.32579375 -0.11285499 -2226.6606 0 1409100 -2226.6606 -2226.6606 -0.25998735 -0.23303284 -0.40617273 -0.14075647 -2226.6606 0 1409200 -2226.6606 -2226.6606 0.00361889 0.011935456 0.0083601586 -0.0094389449 -2226.6606 0 1409293 -2226.6606 -2226.6606 0.012473905 -0.014057923 -0.0064662181 0.057945856 -2226.6606 0 Loop time of 2.08396 on 1 procs for 838 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 = -2226.58435666 -2226.66060121 -2226.66060121 Force two-norm initial, final = 15.2523 0.000199852 Force max component initial, final = 14.6819 0.00019129 Final line search alpha, max atom move = 1 0.00019129 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.352 | 1.352 | 1.352 | 0.0 | 64.88 Neigh | 0.49743 | 0.49743 | 0.49743 | 0.0 | 23.87 Comm | 0.07904 | 0.07904 | 0.07904 | 0.0 | 3.79 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.05 Other | | 0.1542 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 414 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409293 -2227.6815 -2227.6815 -1578.8839 644.11686 -723.77823 -4656.9902 -2227.6815 0 1409300 -2227.7371 -2227.7371 -270.58135 -427.50864 -424.72144 40.486045 -2227.7371 0 1409400 -2227.7652 -2227.7652 -26.280493 -27.209267 -41.704724 -9.9274865 -2227.7652 0 1409500 -2227.7657 -2227.7657 2.7729041 6.0763422 -0.28723104 2.5296012 -2227.7657 0 1409600 -2227.7657 -2227.7657 -0.72454056 8.3396915 7.3247984 -17.838112 -2227.7657 0 1409700 -2227.7658 -2227.7658 14.332605 7.8086361 15.680263 19.508917 -2227.7658 0 1409800 -2227.7658 -2227.7658 -1.6629295 -1.6097896 -0.87138323 -2.5076158 -2227.7658 0 1409900 -2227.7658 -2227.7658 -0.0016501025 -0.11952974 0.12629734 -0.011717901 -2227.7658 0 1410000 -2227.7658 -2227.7658 0.0020564155 0.0143641 0.015126452 -0.023321305 -2227.7658 0 1410100 -2227.7658 -2227.7658 1.2930901e-05 -0.00016546113 -0.00013978021 0.00034403405 -2227.7658 0 1410200 -2227.7658 -2227.7658 1.0809702e-06 -1.7370728e-05 1.0266224e-05 1.0347414e-05 -2227.7658 0 1410300 -2227.7658 -2227.7658 3.9051624e-07 6.4594284e-07 1.8689335e-07 3.3871253e-07 -2227.7658 0 1410320 -2227.7658 -2227.7658 7.8173048e-09 -1.5077931e-07 -2.8859648e-08 2.0309087e-07 -2227.7658 0 Loop time of 2.81927 on 1 procs for 1027 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 = -2227.68153134 -2227.76575393 -2227.76575393 Force two-norm initial, final = 15.9973 8.44976e-10 Force max component initial, final = 15.3674 6.70208e-10 Final line search alpha, max atom move = 1 6.70208e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8116 | 1.8116 | 1.8116 | 0.0 | 64.26 Neigh | 0.55023 | 0.55023 | 0.55023 | 0.0 | 19.52 Comm | 0.13823 | 0.13823 | 0.13823 | 0.0 | 4.90 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.05 Other | | 0.3177 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 416 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410320 -2228.748 -2228.748 -1485.4232 690.80155 -756.05658 -4391.0144 -2228.748 0 1410400 -2228.822 -2228.822 37.389518 -1.9565327 93.468445 20.656641 -2228.822 0 1410500 -2228.8243 -2228.8243 -7.8831262 -19.003338 -13.296564 8.6505232 -2228.8243 0 1410600 -2228.8244 -2228.8244 0.37913399 12.200344 -0.74186329 -10.321078 -2228.8244 0 1410700 -2228.8244 -2228.8244 -1.5505835 -1.0170137 -1.253221 -2.3815159 -2228.8244 0 1410800 -2228.8244 -2228.8244 -3.0371179 0.25777814 -7.0543615 -2.3147705 -2228.8244 0 1410900 -2228.8244 -2228.8244 0.022320453 0.0019385538 -0.0076180899 0.072640894 -2228.8244 0 1411000 -2228.8244 -2228.8244 -0.0050459279 -0.0043395749 -0.0040244838 -0.006773725 -2228.8244 0 1411083 -2228.8244 -2228.8244 -0.00031463965 -0.00036649941 -0.00026758916 -0.00030983037 -2228.8244 0 Loop time of 1.78335 on 1 procs for 763 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 = -2228.74798723 -2228.82439094 -2228.82439094 Force two-norm initial, final = 15.1639 2.60851e-06 Force max component initial, final = 14.4844 1.20835e-06 Final line search alpha, max atom move = 1 1.20835e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1075 | 1.1075 | 1.1075 | 0.0 | 62.10 Neigh | 0.43891 | 0.43891 | 0.43891 | 0.0 | 24.61 Comm | 0.066061 | 0.066061 | 0.066061 | 0.0 | 3.70 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.05 Other | | 0.1698 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 371 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411083 -2229.6243 -2229.6243 -1221.4364 669.23088 -747.67533 -3585.8646 -2229.6243 0 1411100 -2229.666 -2229.666 132.78949 585.76055 61.456111 -248.84819 -2229.666 0 1411200 -2229.6738 -2229.6738 58.410437 83.124798 60.760764 31.345748 -2229.6738 0 1411300 -2229.6743 -2229.6743 -9.3701115 -12.58118 -2.0853828 -13.443772 -2229.6743 0 1411400 -2229.6743 -2229.6743 -0.50389428 -0.45716754 -0.86577144 -0.18874386 -2229.6743 0 1411500 -2229.6743 -2229.6743 0.535463 0.59579661 0.46525407 0.54533832 -2229.6743 0 1411600 -2229.6743 -2229.6743 0.0031789792 -0.022328902 -0.025511943 0.057377783 -2229.6743 0 1411700 -2229.6743 -2229.6743 -0.013645555 -0.052976704 0.03171261 -0.019672572 -2229.6743 0 1411800 -2229.6743 -2229.6743 -0.12386814 -0.18368459 -0.10923264 -0.078687199 -2229.6743 0 1411900 -2229.6743 -2229.6743 0.018568145 -0.013507483 0.092188843 -0.022976925 -2229.6743 0 1412000 -2229.6743 -2229.6743 2.1504589e-05 -4.3801733e-05 3.39954e-05 7.4320101e-05 -2229.6743 0 1412100 -2229.6743 -2229.6743 -1.3436495e-08 -4.0199987e-08 3.0162802e-08 -3.02723e-08 -2229.6743 0 1412173 -2229.6743 -2229.6743 4.5040327e-08 -2.8743815e-07 1.9250974e-07 2.3004939e-07 -2229.6743 0 Loop time of 2.74438 on 1 procs for 1090 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 = -2229.62426887 -2229.67428339 -2229.67428339 Force two-norm initial, final = 12.5118 1.37142e-09 Force max component initial, final = 11.8245 9.47425e-10 Final line search alpha, max atom move = 1 9.47425e-10 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9846 | 1.9846 | 1.9846 | 0.0 | 72.31 Neigh | 0.42129 | 0.42129 | 0.42129 | 0.0 | 15.35 Comm | 0.12262 | 0.12262 | 0.12262 | 0.0 | 4.47 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.04 Other | | 0.2144 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 324 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412173 -2230.1068 -2230.1068 -645.33727 642.58288 -665.92618 -1912.6685 -2230.1068 0 1412200 -2230.1196 -2230.1196 22.139531 91.086185 -22.278111 -2.389479 -2230.1196 0 1412300 -2230.121 -2230.121 -5.0907632 -5.6932181 -1.3742568 -8.2048147 -2230.121 0 1412400 -2230.1212 -2230.1212 0.25201023 1.0345582 -1.3614917 1.0829642 -2230.1212 0 1412500 -2230.1212 -2230.1212 -0.012802454 0.07636092 0.11999492 -0.2347632 -2230.1212 0 1412600 -2230.1212 -2230.1212 -0.79163932 -1.7481095 -0.96511676 0.33830833 -2230.1212 0 1412700 -2230.1212 -2230.1212 -0.053189448 0.016844935 -0.066696423 -0.10971686 -2230.1212 0 1412800 -2230.1212 -2230.1212 -0.013879033 -0.0068514058 0.018907844 -0.053693537 -2230.1212 0 1412900 -2230.1212 -2230.1212 5.0967915e-05 -4.2530325e-05 0.00067147474 -0.00047604067 -2230.1212 0 1413000 -2230.1212 -2230.1212 0.00028206329 4.6048694e-05 0.00061402576 0.00018611542 -2230.1212 0 1413100 -2230.1212 -2230.1212 3.0364431e-08 3.0930724e-07 -1.2307006e-07 -9.5143886e-08 -2230.1212 0 1413171 -2230.1212 -2230.1212 -1.2178515e-08 -1.0423875e-08 -2.4596374e-08 -1.5152969e-09 -2230.1212 0 Loop time of 2.25728 on 1 procs for 998 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 = -2230.10676211 -2230.12120688 -2230.12120688 Force two-norm initial, final = 7.12579 1.06582e-10 Force max component initial, final = 6.3054 8.10825e-11 Final line search alpha, max atom move = 1 8.10825e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.501 | 1.501 | 1.501 | 0.0 | 66.50 Neigh | 0.46294 | 0.46294 | 0.46294 | 0.0 | 20.51 Comm | 0.11066 | 0.11066 | 0.11066 | 0.0 | 4.90 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.05 Other | | 0.1812 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48574 ave 48574 max 48574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48574 Ave neighs/atom = 418.741 Neighbor list builds = 340 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413171 -2230.0143 -2230.0143 159.36167 563.62588 -507.13809 421.59723 -2230.0143 0 1413200 -2230.015 -2230.015 -61.779487 -33.910854 -94.131378 -57.296227 -2230.015 0 1413300 -2230.0151 -2230.0151 0.91602882 -7.1420494 -4.447933 14.338069 -2230.0151 0 1413400 -2230.0151 -2230.0151 0.022773737 0.029485639 0.0094402057 0.029395367 -2230.0151 0 1413500 -2230.0151 -2230.0151 -0.01856592 -0.52181178 0.1383074 0.32780663 -2230.0151 0 1413600 -2230.0151 -2230.0151 0.0089162454 0.0069680687 0.010243127 0.0095375403 -2230.0151 0 1413700 -2230.0151 -2230.0151 -0.019533144 -0.014663158 -0.023778068 -0.020158206 -2230.0151 0 1413800 -2230.0151 -2230.0151 0.0022668363 0.0033370758 0.0020269111 0.0014365221 -2230.0151 0 1413900 -2230.0151 -2230.0151 -0.00054348563 -0.00044517543 -0.00064738013 -0.00053790133 -2230.0151 0 1414000 -2230.0151 -2230.0151 -1.311132e-07 -8.9795306e-08 -4.3486644e-08 -2.6005766e-07 -2230.0151 0 1414011 -2230.0151 -2230.0151 1.5515256e-08 -1.7775062e-09 -6.7630418e-09 5.5086317e-08 -2230.0151 0 Loop time of 1.62445 on 1 procs for 840 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 = -2230.01433279 -2230.01510294 -2230.01510294 Force two-norm initial, final = 2.87407 3.1212e-10 Force max component initial, final = 1.85783 1.81575e-10 Final line search alpha, max atom move = 1 1.81575e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2486 | 1.2486 | 1.2486 | 0.0 | 76.86 Neigh | 0.14742 | 0.14742 | 0.14742 | 0.0 | 9.07 Comm | 0.063678 | 0.063678 | 0.063678 | 0.0 | 3.92 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.06 Other | | 0.1636 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414011 -2229.3061 -2229.3061 1057.4791 385.01087 -232.24175 3019.6682 -2229.3061 0 1414100 -2229.3379 -2229.3379 19.656585 30.416319 -6.6870077 35.240443 -2229.3379 0 1414200 -2229.3383 -2229.3383 -8.75612 -14.325894 -3.0074741 -8.9349918 -2229.3383 0 1414300 -2229.3384 -2229.3384 3.8854538 -3.9018696 4.927651 10.63058 -2229.3384 0 1414400 -2229.3384 -2229.3384 0.20863304 0.18087606 0.56160693 -0.11658386 -2229.3384 0 1414500 -2229.3384 -2229.3384 -0.055965237 -0.023361962 -0.223796 0.079262249 -2229.3384 0 1414596 -2229.3384 -2229.3384 -0.149485 0.12089319 -0.27340452 -0.29594367 -2229.3384 0 Loop time of 1.69499 on 1 procs for 585 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 = -2229.30611381 -2229.33839677 -2229.33839677 Force two-norm initial, final = 10.2761 0.00145331 Force max component initial, final = 9.95376 0.000975475 Final line search alpha, max atom move = 1 0.000975475 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91727 | 0.91727 | 0.91727 | 0.0 | 54.12 Neigh | 0.50042 | 0.50042 | 0.50042 | 0.0 | 29.52 Comm | 0.07919 | 0.07919 | 0.07919 | 0.0 | 4.67 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.05 Other | | 0.1971 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 340 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414596 -2228.1272 -2228.1272 1828.9334 199.99693 17.353171 5269.4502 -2228.1272 0 1414600 -2228.1389 -2228.1389 -2315.1086 -4061.0317 -4325.3806 1441.0864 -2228.1389 0 1414700 -2228.2185 -2228.2185 36.100779 -43.829877 -24.613146 176.74536 -2228.2185 0 1414800 -2228.2198 -2228.2198 -5.8968303 -3.2492875 -12.319887 -2.1213168 -2228.2198 0 1414900 -2228.2198 -2228.2198 -11.89793 -7.2933014 -10.106809 -18.293679 -2228.2198 0 1414987 -2228.2198 -2228.2198 -0.054939754 0.026209788 -0.19841644 0.0073873944 -2228.2198 0 Loop time of 1.06636 on 1 procs for 391 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 = -2228.12722906 -2228.21981999 -2228.21981999 Force two-norm initial, final = 17.7537 0.000870275 Force max component initial, final = 17.3734 0.0006544 Final line search alpha, max atom move = 1 0.0006544 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5342 | 0.5342 | 0.5342 | 0.0 | 50.10 Neigh | 0.42476 | 0.42476 | 0.42476 | 0.0 | 39.83 Comm | 0.04256 | 0.04256 | 0.04256 | 0.0 | 3.99 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.04 Other | | 0.06433 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 336 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414987 -2226.7172 -2226.7172 2236.2101 -107.44935 173.06377 6643.016 -2226.7172 0 1415000 -2226.8315 -2226.8315 -51.770143 44.553805 49.71146 -249.57569 -2226.8315 0 1415100 -2226.8582 -2226.8582 33.681531 9.5686047 66.659745 24.816242 -2226.8582 0 1415200 -2226.8588 -2226.8588 -4.3761029 -4.6359795 -5.8107221 -2.681607 -2226.8588 0 1415300 -2226.8588 -2226.8588 -2.550517 -5.1437433 0.50660485 -3.0144126 -2226.8588 0 1415400 -2226.8588 -2226.8588 4.043429 3.3920589 6.054587 2.683641 -2226.8588 0 1415500 -2226.8588 -2226.8588 0.87956584 1.4011443 0.83920458 0.39834866 -2226.8588 0 1415560 -2226.8588 -2226.8588 -0.16724964 -0.11579339 -0.0077184716 -0.37823707 -2226.8588 0 Loop time of 1.44668 on 1 procs for 573 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 = -2226.71721907 -2226.85879956 -2226.85879956 Force two-norm initial, final = 22.3787 0.00140771 Force max component initial, final = 21.9099 0.00124739 Final line search alpha, max atom move = 1 0.00124739 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82869 | 0.82869 | 0.82869 | 0.0 | 57.28 Neigh | 0.46217 | 0.46217 | 0.46217 | 0.0 | 31.95 Comm | 0.058984 | 0.058984 | 0.058984 | 0.0 | 4.08 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.05 Other | | 0.09598 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 438 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415560 -2225.2714 -2225.2714 2430.817 -218.9222 268.14202 7243.2312 -2225.2714 0 1415600 -2225.423 -2225.423 -32.7576 -251.16798 402.68115 -249.78596 -2225.423 0 1415700 -2225.4328 -2225.4328 -13.108719 -35.54403 -6.8420554 3.0599272 -2225.4328 0 1415800 -2225.4331 -2225.4331 -13.43949 7.2879219 4.7239049 -52.330297 -2225.4331 0 1415900 -2225.4331 -2225.4331 0.33857358 -0.75099016 1.7222556 0.044455307 -2225.4331 0 1416000 -2225.4331 -2225.4331 0.43033084 -1.2373386 0.033176763 2.4951544 -2225.4331 0 1416100 -2225.4331 -2225.4331 -1.4240808 -1.7034038 -1.5455009 -1.0233377 -2225.4331 0 1416200 -2225.4331 -2225.4331 0.023051422 0.040463652 0.0029431172 0.025747497 -2225.4331 0 1416252 -2225.4331 -2225.4331 0.00027254094 0.00015247112 0.0004495991 0.0002155526 -2225.4331 0 Loop time of 1.83783 on 1 procs for 692 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.27140675 -2225.43312495 -2225.43312495 Force two-norm initial, final = 24.4081 4.4089e-06 Force max component initial, final = 23.9 1.48415e-06 Final line search alpha, max atom move = 1 1.48415e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0938 | 1.0938 | 1.0938 | 0.0 | 59.52 Neigh | 0.48769 | 0.48769 | 0.48769 | 0.0 | 26.54 Comm | 0.082487 | 0.082487 | 0.082487 | 0.0 | 4.49 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.04 Other | | 0.1729 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 380 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416252 -2223.9109 -2223.9109 2341.2582 -368.2643 297.71041 7094.3285 -2223.9109 0 1416300 -2224.0577 -2224.0577 -20.748146 -41.287857 -23.726126 2.7695452 -2224.0577 0 1416400 -2224.0634 -2224.0634 -24.075394 -46.896795 8.4208614 -33.75025 -2224.0634 0 1416500 -2224.064 -2224.064 -0.88617678 -1.5936029 -0.15415609 -0.91077138 -2224.064 0 1416600 -2224.0641 -2224.0641 0.2784177 -0.27352273 0.60713901 0.50163682 -2224.0641 0 1416661 -2224.0641 -2224.0641 -0.052017555 -0.087254939 0.011715508 -0.080513232 -2224.0641 0 Loop time of 0.979531 on 1 procs for 409 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 = -2223.91088988 -2224.06406361 -2224.06406361 Force two-norm initial, final = 23.9326 0.000401568 Force max component initial, final = 23.4202 0.000288223 Final line search alpha, max atom move = 1 0.000288223 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51385 | 0.51385 | 0.51385 | 0.0 | 52.46 Neigh | 0.34637 | 0.34637 | 0.34637 | 0.0 | 35.36 Comm | 0.051127 | 0.051127 | 0.051127 | 0.0 | 5.22 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.06 Other | | 0.06746 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 318 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416661 -2224.6104 -2224.6104 -860.03124 -187.40136 206.12304 -2598.8154 -2224.6104 0 1416700 -2224.6334 -2224.6334 246.46852 406.47626 -88.946982 421.87627 -2224.6334 0 1416800 -2224.6349 -2224.6349 0.31943878 16.47643 -4.6971659 -10.820948 -2224.6349 0 1416900 -2224.635 -2224.635 -1.0634867 -0.67703937 -0.79959992 -1.7138209 -2224.635 0 1417000 -2224.635 -2224.635 1.2076604 1.9732793 0.57936746 1.0703343 -2224.635 0 1417100 -2224.635 -2224.635 -0.30463514 -0.57873529 0.13259611 -0.46776625 -2224.635 0 1417200 -2224.635 -2224.635 -0.12261469 -0.86762514 0.13754969 0.36223138 -2224.635 0 1417300 -2224.635 -2224.635 -0.0065688603 -0.078146649 -0.00044055119 0.05888062 -2224.635 0 1417303 -2224.635 -2224.635 -0.00054785819 0.02270329 -0.066380814 0.04203395 -2224.635 0 Loop time of 1.42225 on 1 procs for 642 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 = -2224.61042563 -2224.63496281 -2224.63496281 Force two-norm initial, final = 8.79674 0.000348607 Force max component initial, final = 8.58357 0.000219196 Final line search alpha, max atom move = 1 0.000219196 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86889 | 0.86889 | 0.86889 | 0.0 | 61.09 Neigh | 0.34534 | 0.34534 | 0.34534 | 0.0 | 24.28 Comm | 0.051754 | 0.051754 | 0.051754 | 0.0 | 3.64 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.05 Other | | 0.1554 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 316 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417303 -2223.2788 -2223.2788 2128.2245 -462.05039 364.54451 6482.1795 -2223.2788 0 1417400 -2223.4043 -2223.4043 -129.89488 -157.71107 -159.73784 -72.235726 -2223.4043 0 1417500 -2223.4048 -2223.4048 -3.6616421 -10.020875 -0.78264729 -0.18140425 -2223.4048 0 1417600 -2223.4049 -2223.4049 -0.57806701 4.3471844 -1.5284269 -4.5529585 -2223.4049 0 1417700 -2223.4049 -2223.4049 0.547532 1.0252364 0.27661191 0.34074769 -2223.4049 0 1417800 -2223.4049 -2223.4049 -0.026127125 -0.85625272 0.047154621 0.73071672 -2223.4049 0 1417900 -2223.4049 -2223.4049 -0.24634207 -0.17774791 -0.52273128 -0.038547019 -2223.4049 0 1418000 -2223.4049 -2223.4049 -0.14021284 -0.25794248 -0.16520847 0.0025124223 -2223.4049 0 1418100 -2223.4049 -2223.4049 -0.0059908801 -0.018833122 0.0006957287 0.00016475313 -2223.4049 0 1418200 -2223.4049 -2223.4049 -4.5363816e-06 -4.2800925e-06 2.5739671e-05 -3.5068723e-05 -2223.4049 0 1418235 -2223.4049 -2223.4049 -5.1942228e-08 -5.8192265e-06 4.9334164e-06 7.2998343e-07 -2223.4049 0 Loop time of 1.79767 on 1 procs for 932 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 = -2223.27875316 -2223.40488385 -2223.40488385 Force two-norm initial, final = 21.8985 2.60769e-08 Force max component initial, final = 21.4053 1.92266e-08 Final line search alpha, max atom move = 1 1.92266e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1162 | 1.1162 | 1.1162 | 0.0 | 62.09 Neigh | 0.45732 | 0.45732 | 0.45732 | 0.0 | 25.44 Comm | 0.077365 | 0.077365 | 0.077365 | 0.0 | 4.30 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.06 Other | | 0.1455 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 404 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418235 -2222.2289 -2222.2289 1845.3662 -476.79446 340.77268 5672.1205 -2222.2289 0 1418300 -2222.3248 -2222.3248 -217.8457 -209.07151 -443.48726 -0.97833325 -2222.3248 0 1418400 -2222.3275 -2222.3275 -8.9223108 -8.3076597 -3.6745274 -14.784745 -2222.3275 0 1418500 -2222.3276 -2222.3276 0.95997893 1.0198002 0.31533046 1.5448061 -2222.3276 0 1418600 -2222.3276 -2222.3276 7.6806562 1.5536234 14.712656 6.7756895 -2222.3276 0 1418700 -2222.3276 -2222.3276 0.51305402 0.52236602 0.77018812 0.24660791 -2222.3276 0 1418800 -2222.3276 -2222.3276 -0.10048863 -0.40017874 0.27687348 -0.17816062 -2222.3276 0 1418900 -2222.3276 -2222.3276 -0.015392298 -0.35214695 0.14156475 0.1644053 -2222.3276 0 1419000 -2222.3276 -2222.3276 0.63700358 0.35058557 0.65891427 0.90151089 -2222.3276 0 1419100 -2222.3276 -2222.3276 0.00051955377 -0.048927768 0.051024985 -0.00053855542 -2222.3276 0 1419200 -2222.3276 -2222.3276 0.0091045415 0.032279706 0.00053579071 -0.0055018724 -2222.3276 0 1419278 -2222.3276 -2222.3276 -0.017465491 -0.012883443 -0.032444521 -0.0070685076 -2222.3276 0 Loop time of 1.74373 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.22887162 -2222.32755802 -2222.32755802 Force two-norm initial, final = 19.1938 0.00012103 Force max component initial, final = 18.7389 0.000107226 Final line search alpha, max atom move = 1 0.000107226 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2121 | 1.2121 | 1.2121 | 0.0 | 69.51 Neigh | 0.30785 | 0.30785 | 0.30785 | 0.0 | 17.65 Comm | 0.069385 | 0.069385 | 0.069385 | 0.0 | 3.98 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.07 Other | | 0.153 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 324 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419278 -2221.3508 -2221.3508 1567.9529 -448.92009 282.75391 4870.025 -2221.3508 0 1419300 -2221.4143 -2221.4143 -66.969588 -483.31348 -627.4174 909.82212 -2221.4143 0 1419400 -2221.4222 -2221.4222 -17.389715 -0.47154256 76.782085 -128.47969 -2221.4222 0 1419500 -2221.4225 -2221.4225 -9.0870728 -15.569379 -5.9035514 -5.788288 -2221.4225 0 1419600 -2221.4226 -2221.4226 -3.5448294 -7.0694643 -3.0743597 -0.49066418 -2221.4226 0 1419700 -2221.4226 -2221.4226 -1.4705565 -5.5830339 1.4279658 -0.25660147 -2221.4226 0 1419800 -2221.4226 -2221.4226 -0.0046110692 0.025361122 -0.60371768 0.56452335 -2221.4226 0 1419900 -2221.4226 -2221.4226 -0.046192436 0.044716096 0.0069260173 -0.19021942 -2221.4226 0 1419950 -2221.4226 -2221.4226 -0.28281568 -0.38583349 -0.13724381 -0.32536974 -2221.4226 0 Loop time of 1.53204 on 1 procs for 672 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 = -2221.3508374 -2221.42256388 -2221.42256388 Force two-norm initial, final = 16.4826 0.00189938 Force max component initial, final = 16.0957 0.00127573 Final line search alpha, max atom move = 1 0.00127573 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0295 | 1.0295 | 1.0295 | 0.0 | 67.20 Neigh | 0.33473 | 0.33473 | 0.33473 | 0.0 | 21.85 Comm | 0.052335 | 0.052335 | 0.052335 | 0.0 | 3.42 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.05 Other | | 0.1146 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 344 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419950 -2220.646 -2220.646 1245.7819 -381.67385 221.26996 3897.7496 -2220.646 0 1420000 -2220.6912 -2220.6912 218.79381 533.55825 185.07474 -62.251565 -2220.6912 0 1420100 -2220.6931 -2220.6931 -5.7724254 -1.7235081 -5.3569338 -10.236834 -2220.6931 0 1420200 -2220.6931 -2220.6931 -3.7189786 -7.7767666 5.6579541 -9.0381234 -2220.6931 0 1420300 -2220.6931 -2220.6931 -0.12303106 -0.17167647 -0.10690192 -0.090514806 -2220.6931 0 1420400 -2220.6931 -2220.6931 -0.13249388 0.6452339 -0.89580774 -0.14690779 -2220.6931 0 1420500 -2220.6931 -2220.6931 0.057706455 0.061923049 -0.11459496 0.22579128 -2220.6931 0 1420571 -2220.6931 -2220.6931 -0.081401359 -0.20607175 -0.11126902 0.073136701 -2220.6931 0 Loop time of 1.51629 on 1 procs for 621 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 = -2220.64602027 -2220.69307566 -2220.69307566 Force two-norm initial, final = 13.2026 0.000831741 Force max component initial, final = 12.8869 0.000681549 Final line search alpha, max atom move = 1 0.000681549 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92577 | 0.92577 | 0.92577 | 0.0 | 61.06 Neigh | 0.42214 | 0.42214 | 0.42214 | 0.0 | 27.84 Comm | 0.049644 | 0.049644 | 0.049644 | 0.0 | 3.27 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.05 Other | | 0.1179 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 278 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420571 -2220.1111 -2220.1111 942.00343 -298.45938 162.37765 2962.092 -2220.1111 0 1420600 -2220.1367 -2220.1367 24.566806 192.28454 88.153318 -206.73744 -2220.1367 0 1420700 -2220.1384 -2220.1384 102.1262 -1.1402791 244.65223 62.866656 -2220.1384 0 1420800 -2220.1386 -2220.1386 -6.4707681 -0.1263588 -14.166919 -5.1190266 -2220.1386 0 1420900 -2220.1386 -2220.1386 -7.3732881 -20.965428 -4.9944943 3.8400582 -2220.1386 0 1421000 -2220.1386 -2220.1386 -0.15542099 -0.32262868 -0.24964342 0.10600914 -2220.1386 0 1421071 -2220.1386 -2220.1386 -0.26533801 -0.40027378 -0.31463208 -0.081108178 -2220.1386 0 Loop time of 1.75989 on 1 procs for 500 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 = -2220.11110234 -2220.13860641 -2220.13860641 Force two-norm initial, final = 10.0353 0.00173298 Force max component initial, final = 9.79631 0.00132413 Final line search alpha, max atom move = 1 0.00132413 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0448 | 1.0448 | 1.0448 | 0.0 | 59.37 Neigh | 0.43298 | 0.43298 | 0.43298 | 0.0 | 24.60 Comm | 0.055771 | 0.055771 | 0.055771 | 0.0 | 3.17 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.03 Other | | 0.2256 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 296 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421071 -2219.7432 -2219.7432 628.42259 -251.87953 110.06485 2027.0824 -2219.7432 0 1421100 -2219.7548 -2219.7548 -46.327468 -192.41637 -24.494784 77.928755 -2219.7548 0 1421200 -2219.7561 -2219.7561 -27.16622 -10.571532 -41.880708 -29.046419 -2219.7561 0 1421300 -2219.7563 -2219.7563 0.19484163 0.12238841 -1.9264864 2.3886228 -2219.7563 0 1421400 -2219.7563 -2219.7563 -0.076908249 0.067555024 -0.21143879 -0.086840977 -2219.7563 0 1421455 -2219.7563 -2219.7563 -0.19184311 -0.11219478 -0.21853837 -0.24479618 -2219.7563 0 Loop time of 1.13905 on 1 procs for 384 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 = -2219.74316027 -2219.75627777 -2219.75627777 Force two-norm initial, final = 6.88558 0.00144274 Force max component initial, final = 6.70556 0.000809779 Final line search alpha, max atom move = 1 0.000809779 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68747 | 0.68747 | 0.68747 | 0.0 | 60.35 Neigh | 0.34416 | 0.34416 | 0.34416 | 0.0 | 30.22 Comm | 0.052197 | 0.052197 | 0.052197 | 0.0 | 4.58 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.04 Other | | 0.05471 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 292 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421455 -2219.5387 -2219.5387 384.30344 -83.059624 74.82779 1161.1422 -2219.5387 0 1421500 -2219.5427 -2219.5427 -14.060946 -19.273249 67.591664 -90.501253 -2219.5427 0 1421600 -2219.5429 -2219.5429 -1.0185434 23.144465 -18.912028 -7.2880667 -2219.5429 0 1421700 -2219.543 -2219.543 0.38401145 0.24414335 0.5556591 0.3522319 -2219.543 0 1421788 -2219.543 -2219.543 -0.0026219355 0.038157179 -0.0016853028 -0.044337682 -2219.543 0 Loop time of 1.12392 on 1 procs for 333 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 = -2219.53873003 -2219.54295218 -2219.54295218 Force two-norm initial, final = 3.92381 0.000370416 Force max component initial, final = 3.84165 0.000146692 Final line search alpha, max atom move = 1 0.000146692 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57088 | 0.57088 | 0.57088 | 0.0 | 50.79 Neigh | 0.42354 | 0.42354 | 0.42354 | 0.0 | 37.68 Comm | 0.067726 | 0.067726 | 0.067726 | 0.0 | 6.03 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.04 Other | | 0.06128 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 222 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421788 -2219.4959 -2219.4959 67.180526 -31.726976 9.4225149 223.84604 -2219.4959 0 1421800 -2219.4961 -2219.4961 -6.7378711 -3.1974586 -3.2732971 -13.742858 -2219.4961 0 1421900 -2219.4961 -2219.4961 25.057879 27.868415 30.727005 16.578216 -2219.4961 0 1422000 -2219.4961 -2219.4961 0.28840385 0.26987834 0.39642458 0.19890862 -2219.4961 0 1422100 -2219.4961 -2219.4961 0.019024961 0.13002944 -0.14068949 0.067734937 -2219.4961 0 1422200 -2219.4961 -2219.4961 -0.010217955 -0.013575491 -0.01153416 -0.0055442147 -2219.4961 0 1422297 -2219.4961 -2219.4961 0.016641746 0.018542815 0.0096560664 0.021726357 -2219.4961 0 Loop time of 1.0709 on 1 procs for 509 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 = -2219.49592858 -2219.4961181 -2219.4961181 Force two-norm initial, final = 0.76425 0.000100338 Force max component initial, final = 0.740667 7.18887e-05 Final line search alpha, max atom move = 1 7.18887e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74642 | 0.74642 | 0.74642 | 0.0 | 69.70 Neigh | 0.19102 | 0.19102 | 0.19102 | 0.0 | 17.84 Comm | 0.035277 | 0.035277 | 0.035277 | 0.0 | 3.29 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.06 Other | | 0.09744 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422297 -2219.6151 -2219.6151 -177.54421 87.864653 -22.30925 -598.18804 -2219.6151 0 1422300 -2219.6152 -2219.6152 41.226333 -172.89147 -20.083068 316.65354 -2219.6152 0 1422400 -2219.6163 -2219.6163 -3.7319174 -7.0888541 3.0615768 -7.1684749 -2219.6163 0 1422500 -2219.6163 -2219.6163 0.3460158 -1.3656568 3.0734532 -0.66974899 -2219.6163 0 1422600 -2219.6163 -2219.6163 0.043232844 -0.74571834 -0.28809973 1.1635166 -2219.6163 0 1422700 -2219.6163 -2219.6163 0.064065322 0.12209594 0.015586215 0.054513809 -2219.6163 0 1422800 -2219.6163 -2219.6163 -0.0033881799 0.0094550356 -0.0045002804 -0.015119295 -2219.6163 0 1422900 -2219.6163 -2219.6163 -0.0065708352 -0.0022173208 -0.013155268 -0.0043399171 -2219.6163 0 1423000 -2219.6163 -2219.6163 0.00046470728 -0.0058583933 0.0035653204 0.0036871948 -2219.6163 0 1423100 -2219.6163 -2219.6163 6.316985e-07 3.0068528e-07 9.0840142e-07 6.8600878e-07 -2219.6163 0 1423200 -2219.6163 -2219.6163 2.7713696e-08 5.4453743e-08 2.5351508e-08 3.3358375e-09 -2219.6163 0 1423263 -2219.6163 -2219.6163 -2.2771189e-08 2.0942982e-08 -2.2284561e-09 -8.7028095e-08 -2219.6163 0 Loop time of 1.97138 on 1 procs for 966 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.61508448 -2219.61630496 -2219.61630496 Force two-norm initial, final = 2.03729 2.96956e-10 Force max component initial, final = 1.97933 2.87966e-10 Final line search alpha, max atom move = 1 2.87966e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.421 | 1.421 | 1.421 | 0.0 | 72.08 Neigh | 0.27403 | 0.27403 | 0.27403 | 0.0 | 13.90 Comm | 0.067086 | 0.067086 | 0.067086 | 0.0 | 3.40 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.05 Other | | 0.208 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 230 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423263 -2219.8963 -2219.8963 -453.42643 166.16274 -79.885935 -1446.5561 -2219.8963 0 1423300 -2219.9027 -2219.9027 -17.544621 -19.877664 -11.050995 -21.705205 -2219.9027 0 1423400 -2219.9034 -2219.9034 5.7858231 8.8686417 2.2951285 6.193699 -2219.9034 0 1423500 -2219.9034 -2219.9034 2.9466705 -0.83229794 3.401032 6.2712774 -2219.9034 0 1423600 -2219.9034 -2219.9034 0.25136618 0.43114634 0.1005821 0.22237009 -2219.9034 0 1423700 -2219.9034 -2219.9034 0.046775365 0.078055915 -0.0072149207 0.069485102 -2219.9034 0 1423800 -2219.9034 -2219.9034 0.10919468 0.16505116 0.015184917 0.14734798 -2219.9034 0 1423900 -2219.9034 -2219.9034 -0.038537977 -0.040681222 0.018992677 -0.093925385 -2219.9034 0 1424000 -2219.9034 -2219.9034 0.084546325 0.14197158 0.052024437 0.05964296 -2219.9034 0 1424100 -2219.9034 -2219.9034 0.012387545 0.015774006 0.0073285857 0.014060044 -2219.9034 0 1424195 -2219.9034 -2219.9034 -0.0049410773 -0.0089168265 -0.0020822046 -0.0038242009 -2219.9034 0 Loop time of 2.2866 on 1 procs for 932 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.89625647 -2219.90338148 -2219.90338148 Force two-norm initial, final = 4.90818 3.33263e-05 Force max component initial, final = 4.78626 2.94994e-05 Final line search alpha, max atom move = 1 2.94994e-05 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6377 | 1.6377 | 1.6377 | 0.0 | 71.62 Neigh | 0.32873 | 0.32873 | 0.32873 | 0.0 | 14.38 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 4.65 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.05 Other | | 0.2125 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 236 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424195 -2220.342 -2220.342 -712.95893 238.73594 -118.66047 -2258.9522 -2220.342 0 1424200 -2220.3535 -2220.3535 -581.90317 -103.56446 -199.29843 -1442.8466 -2220.3535 0 1424300 -2220.3595 -2220.3595 -6.2432638 39.11081 -21.22521 -36.615391 -2220.3595 0 1424400 -2220.3597 -2220.3597 18.112973 32.581592 -11.601131 33.358457 -2220.3597 0 1424500 -2220.3597 -2220.3597 4.7898055 4.0456202 6.5898211 3.7339752 -2220.3597 0 1424600 -2220.3597 -2220.3597 0.065698351 0.059943721 0.024534857 0.11261648 -2220.3597 0 1424700 -2220.3597 -2220.3597 -0.12996567 -0.19870704 -0.059761721 -0.13142826 -2220.3597 0 1424800 -2220.3597 -2220.3597 0.013928336 0.036208451 -0.0010460854 0.0066226429 -2220.3597 0 1424900 -2220.3597 -2220.3597 -3.9261851e-05 -8.8858356e-05 -0.00021525227 0.00018632507 -2220.3597 0 1425000 -2220.3597 -2220.3597 -0.00013511372 -0.001242642 0.00097432362 -0.0001370228 -2220.3597 0 1425095 -2220.3597 -2220.3597 2.2057307e-06 2.2549162e-06 2.5385978e-06 1.823678e-06 -2220.3597 0 Loop time of 1.87544 on 1 procs for 900 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 = -2220.34199789 -2220.3597353 -2220.3597353 Force two-norm initial, final = 7.65621 1.87265e-08 Force max component initial, final = 7.47336 8.39707e-09 Final line search alpha, max atom move = 1 8.39707e-09 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2803 | 1.2803 | 1.2803 | 0.0 | 68.27 Neigh | 0.38675 | 0.38675 | 0.38675 | 0.0 | 20.62 Comm | 0.080497 | 0.080497 | 0.080497 | 0.0 | 4.29 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.05 Other | | 0.1267 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 325 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425095 -2220.9561 -2220.9561 -978.15203 284.13487 -171.31122 -3047.2797 -2220.9561 0 1425100 -2220.9776 -2220.9776 -404.73754 225.6981 164.54526 -1604.456 -2220.9776 0 1425200 -2220.9887 -2220.9887 -20.752962 -7.3187953 18.385598 -73.32569 -2220.9887 0 1425300 -2220.9891 -2220.9891 1.5732326 8.5802397 -34.727129 30.866587 -2220.9891 0 1425400 -2220.9891 -2220.9891 -0.8433453 1.2235345 -4.5986602 0.84508987 -2220.9891 0 1425500 -2220.9891 -2220.9891 -1.2998524 -7.8789024 0.92634991 3.0529952 -2220.9891 0 1425600 -2220.9891 -2220.9891 -0.4938936 -1.0795481 0.046799057 -0.44893179 -2220.9891 0 1425700 -2220.9891 -2220.9891 1.0012599 -0.082008421 1.5757748 1.5100131 -2220.9891 0 1425800 -2220.9891 -2220.9891 -0.94573111 -0.81268724 -1.183994 -0.84051212 -2220.9891 0 1425900 -2220.9891 -2220.9891 -0.0033508536 0.013809152 -0.0021449225 -0.02171679 -2220.9891 0 1426000 -2220.9891 -2220.9891 0.00019782835 0.00013269634 0.00022873196 0.00023205676 -2220.9891 0 1426100 -2220.9891 -2220.9891 3.1960366e-06 4.8964774e-06 4.4819123e-06 2.0972008e-07 -2220.9891 0 1426170 -2220.9891 -2220.9891 -3.5529392e-09 -1.0391381e-08 -2.7499619e-09 2.4825251e-09 -2220.9891 0 Loop time of 2.8803 on 1 procs for 1075 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 = -2220.9561495 -2220.98911467 -2220.98911467 Force two-norm initial, final = 10.3177 9.62134e-11 Force max component initial, final = 10.0795 3.43618e-11 Final line search alpha, max atom move = 1 3.43618e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7818 | 1.7818 | 1.7818 | 0.0 | 61.86 Neigh | 0.77184 | 0.77184 | 0.77184 | 0.0 | 26.80 Comm | 0.10256 | 0.10256 | 0.10256 | 0.0 | 3.56 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.04 Other | | 0.2226 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 494 Dangerous builds = 369 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426170 -2221.742 -2221.742 -1235.961 344.95079 -231.5898 -3821.2439 -2221.742 0 1426200 -2221.7887 -2221.7887 -81.443559 -355.11652 273.39905 -162.61321 -2221.7887 0 1426300 -2221.7941 -2221.7941 26.347388 48.279443 20.121283 10.641437 -2221.7941 0 1426400 -2221.7946 -2221.7946 -0.071728937 -12.721924 1.5624821 10.944255 -2221.7946 0 1426500 -2221.7946 -2221.7946 -0.99459526 -0.42439028 -1.3617088 -1.1976867 -2221.7946 0 1426600 -2221.7946 -2221.7946 0.62192934 -0.81138222 1.0002125 1.6769578 -2221.7946 0 1426700 -2221.7946 -2221.7946 0.072210835 0.016556839 -0.3352423 0.53531796 -2221.7946 0 1426800 -2221.7946 -2221.7946 0.10007262 0.16539854 0.2343503 -0.099530975 -2221.7946 0 1426900 -2221.7946 -2221.7946 -0.0029536622 0.025307387 -0.0032004623 -0.030967911 -2221.7946 0 1427000 -2221.7946 -2221.7946 -0.00014547447 -0.0008027993 0.00074064884 -0.00037427294 -2221.7946 0 1427100 -2221.7946 -2221.7946 -5.0641281e-06 2.5974266e-05 -5.386592e-06 -3.5780059e-05 -2221.7946 0 1427192 -2221.7946 -2221.7946 -1.6782079e-07 6.257792e-09 -2.4397175e-07 -2.6574843e-07 -2221.7946 0 Loop time of 3.11432 on 1 procs for 1022 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 = -2221.74201956 -2221.79456747 -2221.79456747 Force two-norm initial, final = 12.9351 2.20391e-09 Force max component initial, final = 12.6363 8.78794e-10 Final line search alpha, max atom move = 1 8.78794e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0425 | 2.0425 | 2.0425 | 0.0 | 65.58 Neigh | 0.71134 | 0.71134 | 0.71134 | 0.0 | 22.84 Comm | 0.10458 | 0.10458 | 0.10458 | 0.0 | 3.36 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.04 Other | | 0.2545 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 356 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427192 -2222.6999 -2222.6999 -1475.3612 366.3461 -264.12527 -4528.3046 -2222.6999 0 1427200 -2222.7498 -2222.7498 67.872362 -139.51719 -89.631615 432.76589 -2222.7498 0 1427300 -2222.7746 -2222.7746 -158.94361 -286.39526 -96.957851 -93.477711 -2222.7746 0 1427400 -2222.7753 -2222.7753 -1.7544398 -25.792845 24.345721 -3.8161946 -2222.7753 0 1427500 -2222.7753 -2222.7753 -4.8134706 -2.4817303 -2.5063876 -9.4522939 -2222.7753 0 1427600 -2222.7753 -2222.7753 1.1981231 3.1504937 -3.1967499 3.6406255 -2222.7753 0 1427700 -2222.7753 -2222.7753 -0.91011518 -1.3187744 -1.0188761 -0.39269503 -2222.7753 0 1427800 -2222.7753 -2222.7753 -0.60906597 -0.72440497 -0.90455259 -0.19824035 -2222.7753 0 1427900 -2222.7753 -2222.7753 0.32375546 0.53726437 -0.042285358 0.47628738 -2222.7753 0 1428000 -2222.7753 -2222.7753 -0.1041111 -0.61803327 -2.1967304 2.5024303 -2222.7753 0 1428100 -2222.7753 -2222.7753 0.074414243 0.0078166525 0.1022435 0.11318258 -2222.7753 0 1428134 -2222.7753 -2222.7753 -0.014395442 -0.0041933624 -0.07038539 0.031392425 -2222.7753 0 Loop time of 2.26747 on 1 procs for 942 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 = -2222.69985932 -2222.77532736 -2222.77532736 Force two-norm initial, final = 15.3137 0.000480502 Force max component initial, final = 14.9695 0.000232597 Final line search alpha, max atom move = 1 0.000232597 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.406 | 1.406 | 1.406 | 0.0 | 62.01 Neigh | 0.57479 | 0.57479 | 0.57479 | 0.0 | 25.35 Comm | 0.083097 | 0.083097 | 0.083097 | 0.0 | 3.66 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.05 Other | | 0.2022 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 464 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428134 -2223.8221 -2223.8221 -1668.4495 391.78644 -298.59534 -5098.5396 -2223.8221 0 1428200 -2223.918 -2223.918 -64.692502 -46.318513 -103.30649 -44.452501 -2223.918 0 1428300 -2223.9206 -2223.9206 2.0301395 -25.671282 19.169181 12.59252 -2223.9206 0 1428400 -2223.9206 -2223.9206 -0.8636914 -1.5050905 -0.018625196 -1.0673585 -2223.9206 0 1428500 -2223.9206 -2223.9206 0.49068834 0.8393596 0.43786867 0.19483674 -2223.9206 0 1428600 -2223.9206 -2223.9206 0.012787904 0.46741187 -0.32494696 -0.1041012 -2223.9206 0 1428700 -2223.9206 -2223.9206 -0.18424361 1.0465545 -0.40059706 -1.1986883 -2223.9206 0 1428800 -2223.9206 -2223.9206 -0.14080296 -0.1439921 -0.1056951 -0.17272166 -2223.9206 0 1428900 -2223.9206 -2223.9206 0.0036325556 0.014697002 0.060795203 -0.064594538 -2223.9206 0 1429000 -2223.9206 -2223.9206 0.0077888288 -0.0092121946 -0.056554636 0.089133317 -2223.9206 0 1429100 -2223.9206 -2223.9206 -0.0033179619 -0.0044428782 -0.0048927542 -0.00061825328 -2223.9206 0 1429200 -2223.9206 -2223.9206 0.0010970716 -0.0061683755 -0.0012963887 0.010755979 -2223.9206 0 1429274 -2223.9206 -2223.9206 6.0685331e-06 1.9786476e-05 1.5758684e-05 -1.733956e-05 -2223.9206 0 Loop time of 2.28997 on 1 procs for 1140 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 = -2223.82207844 -2223.9206145 -2223.9206145 Force two-norm initial, final = 17.2404 1.85064e-07 Force max component initial, final = 16.8481 6.53509e-08 Final line search alpha, max atom move = 1 6.53509e-08 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5492 | 1.5492 | 1.5492 | 0.0 | 67.65 Neigh | 0.44915 | 0.44915 | 0.44915 | 0.0 | 19.61 Comm | 0.091026 | 0.091026 | 0.091026 | 0.0 | 3.97 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.06 Other | | 0.199 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 342 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429274 -2225.083 -2225.083 -1846.9776 361.85635 -306.94426 -5595.8449 -2225.083 0 1429300 -2225.1875 -2225.1875 -129.34184 -92.086444 -296.99337 1.0542882 -2225.1875 0 1429400 -2225.2018 -2225.2018 85.983172 -271.63134 538.8212 -9.2403468 -2225.2018 0 1429500 -2225.2025 -2225.2025 -10.742623 9.1258617 -32.021211 -9.3325189 -2225.2025 0 1429600 -2225.2026 -2225.2026 -3.5927043 -2.5457852 -2.6874334 -5.5448943 -2225.2026 0 1429700 -2225.2026 -2225.2026 -0.1874961 0.35789517 -0.26957411 -0.65080938 -2225.2026 0 1429800 -2225.2026 -2225.2026 0.15768874 0.15572371 0.17289646 0.14444606 -2225.2026 0 1429900 -2225.2026 -2225.2026 0.00082128432 -0.0071524701 0.0029982318 0.0066180913 -2225.2026 0 1429974 -2225.2026 -2225.2026 -0.001390161 0.0043885545 -0.0018096787 -0.0067493589 -2225.2026 0 Loop time of 2.75304 on 1 procs for 700 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 = -2225.08302781 -2225.20255762 -2225.20255762 Force two-norm initial, final = 18.896 2.73794e-05 Force max component initial, final = 18.4834 2.22944e-05 Final line search alpha, max atom move = 1 2.22944e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6095 | 1.6095 | 1.6095 | 0.0 | 58.46 Neigh | 0.79796 | 0.79796 | 0.79796 | 0.0 | 28.98 Comm | 0.11996 | 0.11996 | 0.11996 | 0.0 | 4.36 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.03 Other | | 0.2246 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 408 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429974 -2226.4304 -2226.4304 -1877.1113 332.632 -289.34724 -5674.6188 -2226.4304 0 1430000 -2226.5432 -2226.5432 -212.90836 467.15417 -793.0287 -312.85054 -2226.5432 0 1430100 -2226.5583 -2226.5583 -119.12378 -108.62494 178.27617 -427.02257 -2226.5583 0 1430200 -2226.5591 -2226.5591 -15.353019 -22.043196 -15.745273 -8.2705877 -2226.5591 0 1430300 -2226.5591 -2226.5591 0.66447626 -5.141768 15.109758 -7.9745612 -2226.5591 0 1430400 -2226.5591 -2226.5591 0.39451227 0.031667097 0.64992503 0.50194468 -2226.5591 0 1430500 -2226.5591 -2226.5591 0.20666311 0.38839981 0.032639662 0.19894985 -2226.5591 0 1430600 -2226.5591 -2226.5591 0.16441359 0.026798194 0.28170313 0.18473943 -2226.5591 0 1430700 -2226.5591 -2226.5591 -0.15869754 -0.23733495 -0.071015257 -0.16774241 -2226.5591 0 1430800 -2226.5591 -2226.5591 -0.1163307 0.34433897 -0.36777311 -0.32555794 -2226.5591 0 1430809 -2226.5591 -2226.5591 0.15491251 0.288203 0.24434605 -0.06781153 -2226.5591 0 Loop time of 2.22205 on 1 procs for 835 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.4304364 -2226.55914993 -2226.55914993 Force two-norm initial, final = 19.1633 0.00135599 Force max component initial, final = 18.7348 0.000950944 Final line search alpha, max atom move = 1 0.000950944 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.556 | 1.556 | 1.556 | 0.0 | 70.03 Neigh | 0.40329 | 0.40329 | 0.40329 | 0.0 | 18.15 Comm | 0.076042 | 0.076042 | 0.076042 | 0.0 | 3.42 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.05 Other | | 0.1854 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 312 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430809 -2227.7631 -2227.7631 -1817.3001 222.27779 -227.40298 -5446.7752 -2227.7631 0 1430900 -2227.881 -2227.881 -12.237023 -147.30328 52.063809 58.528402 -2227.881 0 1431000 -2227.8824 -2227.8824 -115.98313 -125.67173 -134.72404 -87.553609 -2227.8824 0 1431100 -2227.8825 -2227.8825 8.5557299 22.187353 7.6863217 -4.2064846 -2227.8825 0 1431200 -2227.8825 -2227.8825 -13.128346 -24.512419 1.2548023 -16.127421 -2227.8825 0 1431300 -2227.8825 -2227.8825 -0.042667074 -1.4845852 1.705397 -0.34881307 -2227.8825 0 1431400 -2227.8825 -2227.8825 0.26045506 0.1421503 0.23365206 0.40556283 -2227.8825 0 1431500 -2227.8825 -2227.8825 -0.0023951635 -0.0029957538 -0.0050497484 0.00086001156 -2227.8825 0 1431600 -2227.8825 -2227.8825 -3.2183444e-07 -9.4569415e-08 2.3935757e-06 -3.2645096e-06 -2227.8825 0 1431700 -2227.8825 -2227.8825 2.6101e-06 2.4068597e-06 2.8626602e-06 2.5607802e-06 -2227.8825 0 1431714 -2227.8825 -2227.8825 -7.8633161e-09 -5.5798149e-08 -4.6873278e-08 7.9081478e-08 -2227.8825 0 Loop time of 2.37566 on 1 procs for 905 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 = -2227.76309561 -2227.88252643 -2227.88252643 Force two-norm initial, final = 18.3698 5.24547e-10 Force max component initial, final = 17.9742 2.60986e-10 Final line search alpha, max atom move = 1 2.60986e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5539 | 1.5539 | 1.5539 | 0.0 | 65.41 Neigh | 0.51768 | 0.51768 | 0.51768 | 0.0 | 21.79 Comm | 0.10408 | 0.10408 | 0.10408 | 0.0 | 4.38 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.05 Other | | 0.1986 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 394 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431714 -2228.9212 -2228.9212 -1603.2593 37.124058 -170.88142 -4676.0206 -2228.9212 0 1431800 -2229.005 -2229.005 183.22101 275.73146 128.47454 145.45703 -2229.005 0 1431900 -2229.0071 -2229.0071 2.3744854 2.0896077 2.178301 2.8555473 -2229.0071 0 1432000 -2229.0072 -2229.0072 -18.307903 -11.981189 -26.051976 -16.890543 -2229.0072 0 1432100 -2229.0072 -2229.0072 -1.8840008 -2.4655315 -0.87105746 -2.3154133 -2229.0072 0 1432200 -2229.0072 -2229.0072 0.6259589 0.83647731 0.021994733 1.0194047 -2229.0072 0 1432300 -2229.0072 -2229.0072 0.18442397 0.66756513 -0.056025518 -0.058267695 -2229.0072 0 1432400 -2229.0072 -2229.0072 -0.70337202 -0.72250397 -1.5142804 0.12666836 -2229.0072 0 1432500 -2229.0072 -2229.0072 -0.002449957 -0.003752311 -0.0026776967 -0.00091986327 -2229.0072 0 1432600 -2229.0072 -2229.0072 0.003107242 0.0044711989 0.0027948267 0.0020557005 -2229.0072 0 1432700 -2229.0072 -2229.0072 -3.2181164e-06 3.4147362e-05 3.6797682e-05 -8.0599394e-05 -2229.0072 0 1432800 -2229.0072 -2229.0072 -5.484529e-06 -7.9663398e-06 -4.4989882e-06 -3.988259e-06 -2229.0072 0 1432828 -2229.0072 -2229.0072 4.5556015e-06 4.6099357e-06 4.6224514e-06 4.4344175e-06 -2229.0072 0 Loop time of 2.71063 on 1 procs for 1114 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 = -2228.92116577 -2229.00724754 -2229.00724754 Force two-norm initial, final = 15.7468 5.85704e-08 Force max component initial, final = 15.424 1.52425e-08 Final line search alpha, max atom move = 1 1.52425e-08 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8362 | 1.8362 | 1.8362 | 0.0 | 67.74 Neigh | 0.53134 | 0.53134 | 0.53134 | 0.0 | 19.60 Comm | 0.096649 | 0.096649 | 0.096649 | 0.0 | 3.57 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 0.05 Other | | 0.2448 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 404 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432828 -2229.6997 -2229.6997 -1034.1612 -104.08023 15.593867 -3013.9971 -2229.6997 0 1432900 -2229.7342 -2229.7342 94.048931 55.264975 96.397528 130.48429 -2229.7342 0 1433000 -2229.7355 -2229.7355 0.86660785 -2.9602544 0.0087685436 5.5513094 -2229.7355 0 1433100 -2229.7355 -2229.7355 0.11829235 0.10137235 -1.4522175 1.7057222 -2229.7355 0 1433200 -2229.7355 -2229.7355 -0.032163885 -0.016536532 -0.044764829 -0.035190294 -2229.7355 0 1433300 -2229.7355 -2229.7355 0.00306225 0.0038905673 -0.026926741 0.032222924 -2229.7355 0 1433400 -2229.7355 -2229.7355 0.0039708138 0.0090053681 0.0024704926 0.00043658062 -2229.7355 0 1433500 -2229.7355 -2229.7355 -3.5414148e-06 0.00034021522 -0.00031919565 -3.1643815e-05 -2229.7355 0 1433580 -2229.7355 -2229.7355 -2.0850263e-05 -2.6221131e-05 -1.8652513e-05 -1.7677145e-05 -2229.7355 0 Loop time of 1.60335 on 1 procs for 752 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 = -2229.69971508 -2229.73554978 -2229.73554978 Force two-norm initial, final = 10.155 1.21301e-07 Force max component initial, final = 9.93818 8.64352e-08 Final line search alpha, max atom move = 1 8.64352e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0231 | 1.0231 | 1.0231 | 0.0 | 63.81 Neigh | 0.37351 | 0.37351 | 0.37351 | 0.0 | 23.30 Comm | 0.071632 | 0.071632 | 0.071632 | 0.0 | 4.47 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.05 Other | | 0.134 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 302 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433580 -2229.9122 -2229.9122 -273.56666 -309.52669 239.70464 -750.87794 -2229.9122 0 1433600 -2229.9141 -2229.9141 -31.814467 43.926942 -106.21464 -33.155703 -2229.9141 0 1433700 -2229.9143 -2229.9143 7.5779569 -12.191313 19.090792 15.834392 -2229.9143 0 1433800 -2229.9143 -2229.9143 -2.1135995 -3.6181521 -2.2546829 -0.4679636 -2229.9143 0 1433900 -2229.9143 -2229.9143 0.54826848 0.54723111 0.10769172 0.98988261 -2229.9143 0 1434000 -2229.9143 -2229.9143 -1.9205623 -0.6249464 -3.3323165 -1.8044239 -2229.9143 0 1434100 -2229.9143 -2229.9143 0.030078103 -0.013645696 -0.001611834 0.10549184 -2229.9143 0 1434158 -2229.9143 -2229.9143 -0.01903567 -0.023030405 -0.031923379 -0.0021532268 -2229.9143 0 Loop time of 1.22816 on 1 procs for 578 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 = -2229.91217801 -2229.91434374 -2229.91434374 Force two-norm initial, final = 2.83908 0.000149783 Force max component initial, final = 2.47535 0.000105229 Final line search alpha, max atom move = 1 0.000105229 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80312 | 0.80312 | 0.80312 | 0.0 | 65.39 Neigh | 0.26154 | 0.26154 | 0.26154 | 0.0 | 21.30 Comm | 0.057219 | 0.057219 | 0.057219 | 0.0 | 4.66 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.05 Other | | 0.1055 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 252 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434158 -2229.5131 -2229.5131 551.6809 -536.29631 477.11916 1714.2198 -2229.5131 0 1434200 -2229.5235 -2229.5235 -38.581448 -10.746296 -21.69503 -83.303018 -2229.5235 0 1434300 -2229.5241 -2229.5241 13.857855 -4.5597811 33.400794 12.732553 -2229.5241 0 1434400 -2229.5241 -2229.5241 -3.4044879 -3.4168828 -0.032428438 -6.7641525 -2229.5241 0 1434500 -2229.5241 -2229.5241 -0.64268773 -0.19391989 -0.76541209 -0.96873123 -2229.5241 0 1434600 -2229.5241 -2229.5241 -0.92044557 -1.1097456 -0.47373333 -1.1778578 -2229.5241 0 1434700 -2229.5241 -2229.5241 -0.23385916 -0.3686882 -0.072741254 -0.26014804 -2229.5241 0 1434737 -2229.5241 -2229.5241 -0.016490901 0.08168139 -0.1175738 -0.013580298 -2229.5241 0 Loop time of 1.5249 on 1 procs for 579 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 = -2229.51307306 -2229.52410665 -2229.52410665 Force two-norm initial, final = 6.24189 0.000600778 Force max component initial, final = 5.6508 0.000387589 Final line search alpha, max atom move = 1 0.000387589 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99453 | 0.99453 | 0.99453 | 0.0 | 65.22 Neigh | 0.37796 | 0.37796 | 0.37796 | 0.0 | 24.79 Comm | 0.059157 | 0.059157 | 0.059157 | 0.0 | 3.88 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.04 Other | | 0.09247 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 248 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434737 -2228.6409 -2228.6409 1306.8453 -614.20418 677.64272 3857.0973 -2228.6409 0 1434800 -2228.6897 -2228.6897 16.3393 159.20875 -24.269327 -85.921525 -2228.6897 0 1434900 -2228.692 -2228.692 21.501198 -0.95208349 44.921593 20.534084 -2228.692 0 1435000 -2228.6922 -2228.6922 -1.8006651 -1.7189209 -1.4140675 -2.2690068 -2228.6922 0 1435100 -2228.6922 -2228.6922 1.2706807 6.5595987 -5.293197 2.5456405 -2228.6922 0 1435200 -2228.6922 -2228.6922 2.2592175 0.86370926 5.8429524 0.070991008 -2228.6922 0 1435300 -2228.6922 -2228.6922 -0.075476625 0.011682116 -0.11502517 -0.12308683 -2228.6922 0 1435400 -2228.6922 -2228.6922 -0.046089299 -0.086654667 0.013309118 -0.064922349 -2228.6922 0 1435500 -2228.6922 -2228.6922 0.00088117436 0.025021282 -0.031980799 0.0096030399 -2228.6922 0 1435544 -2228.6922 -2228.6922 0.0058492207 0.0016772431 0.0040492117 0.011821207 -2228.6922 0 Loop time of 1.75127 on 1 procs for 807 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 = -2228.64086846 -2228.69222206 -2228.69222206 Force two-norm initial, final = 13.333 5.63782e-05 Force max component initial, final = 12.7161 3.89696e-05 Final line search alpha, max atom move = 1 3.89696e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0894 | 1.0894 | 1.0894 | 0.0 | 62.21 Neigh | 0.43878 | 0.43878 | 0.43878 | 0.0 | 25.05 Comm | 0.082688 | 0.082688 | 0.082688 | 0.0 | 4.72 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.06 Other | | 0.1392 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 384 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435544 -2227.5208 -2227.5208 1766.6577 -671.06237 748.29198 5222.7435 -2227.5208 0 1435600 -2227.606 -2227.606 -75.3045 -209.28388 -49.801277 33.171656 -2227.606 0 1435700 -2227.6096 -2227.6096 -3.8709701 14.827337 -2.7462643 -23.693983 -2227.6096 0 1435800 -2227.6099 -2227.6099 3.4734326 6.54294 -6.7508029 10.628161 -2227.6099 0 1435900 -2227.6099 -2227.6099 -1.5314079 -0.77722938 -1.1104315 -2.7065629 -2227.6099 0 1436000 -2227.6099 -2227.6099 -2.5232196 -0.72627173 -3.1170121 -3.726375 -2227.6099 0 1436100 -2227.6099 -2227.6099 -0.13069571 -0.42251386 0.17362397 -0.14319723 -2227.6099 0 1436200 -2227.6099 -2227.6099 -0.12340479 0.21047625 -0.20579962 -0.37489099 -2227.6099 0 1436300 -2227.6099 -2227.6099 -0.11127598 -0.090025988 -0.067015875 -0.17678606 -2227.6099 0 1436400 -2227.6099 -2227.6099 -0.0043183273 -0.0012719353 -0.0082373816 -0.0034456651 -2227.6099 0 1436500 -2227.6099 -2227.6099 2.788577e-05 -4.3343503e-05 0.00014450065 -1.7499836e-05 -2227.6099 0 1436600 -2227.6099 -2227.6099 -2.3354552e-08 -8.9978573e-08 1.9683832e-08 2.3108552e-10 -2227.6099 0 1436700 -2227.6099 -2227.6099 -2.1345184e-07 5.4259144e-07 3.1154808e-07 -1.494495e-06 -2227.6099 0 1436767 -2227.6099 -2227.6099 1.6697411e-08 3.707738e-08 3.1105608e-08 -1.8090756e-08 -2227.6099 0 Loop time of 3.21833 on 1 procs for 1223 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 = -2227.52078658 -2227.60990148 -2227.60990148 Force two-norm initial, final = 17.8885 2.68034e-10 Force max component initial, final = 17.2228 1.2233e-10 Final line search alpha, max atom move = 1 1.2233e-10 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1694 | 2.1694 | 2.1694 | 0.0 | 67.41 Neigh | 0.64656 | 0.64656 | 0.64656 | 0.0 | 20.09 Comm | 0.12404 | 0.12404 | 0.12404 | 0.0 | 3.85 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.04 Other | | 0.2767 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 334 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436767 -2226.3482 -2226.3482 1879.1539 -747.13101 740.22912 5644.3637 -2226.3482 0 1436800 -2226.4449 -2226.4449 -53.306728 -79.082841 -55.790604 -25.046738 -2226.4449 0 1436900 -2226.451 -2226.451 -113.10155 -206.79194 -94.416515 -38.096187 -2226.451 0 1437000 -2226.4512 -2226.4512 3.3353154 8.5462027 -2.5842623 4.044006 -2226.4512 0 1437100 -2226.4512 -2226.4512 0.55033731 0.45677021 0.29678989 0.89745182 -2226.4512 0 1437200 -2226.4512 -2226.4512 12.409006 7.3017962 36.549868 -6.624647 -2226.4512 0 1437300 -2226.4512 -2226.4512 0.21800121 0.26136883 0.18331623 0.20931858 -2226.4512 0 1437400 -2226.4512 -2226.4512 -0.098684198 -0.19391534 0.26986927 -0.37200653 -2226.4512 0 1437500 -2226.4512 -2226.4512 -0.027608434 -0.034414473 -0.026645169 -0.021765659 -2226.4512 0 1437600 -2226.4512 -2226.4512 -2.8843221e-05 -0.00038116286 -0.00026891288 0.00056354608 -2226.4512 0 1437700 -2226.4512 -2226.4512 -1.286179e-06 -6.1572108e-06 1.7064117e-05 -1.4765443e-05 -2226.4512 0 1437762 -2226.4512 -2226.4512 -1.9007169e-06 3.4483633e-06 -6.8378249e-06 -2.3126891e-06 -2226.4512 0 Loop time of 2.99071 on 1 procs for 995 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 = -2226.34819653 -2226.45123766 -2226.45123766 Force two-norm initial, final = 19.3197 2.67081e-08 Force max component initial, final = 18.6197 2.25635e-08 Final line search alpha, max atom move = 1 2.25635e-08 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7992 | 1.7992 | 1.7992 | 0.0 | 60.16 Neigh | 0.78633 | 0.78633 | 0.78633 | 0.0 | 26.29 Comm | 0.14546 | 0.14546 | 0.14546 | 0.0 | 4.86 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.04 Other | | 0.2582 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 388 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437762 -2225.2399 -2225.2399 1890.0623 -637.0679 682.6925 5624.5623 -2225.2399 0 1437800 -2225.3328 -2225.3328 23.702274 -134.16582 55.816743 149.4559 -2225.3328 0 1437900 -2225.3371 -2225.3371 -4.6427758 11.024017 -18.174245 -6.7780995 -2225.3371 0 1438000 -2225.338 -2225.338 0.79768559 1.0694777 0.53526899 0.78831004 -2225.338 0 1438100 -2225.3381 -2225.3381 0.2693881 0.45186681 0.73723776 -0.38094028 -2225.3381 0 1438200 -2225.3381 -2225.3381 -0.12428391 -0.13355186 -0.15574289 -0.08355699 -2225.3381 0 1438300 -2225.3381 -2225.3381 0.16076354 0.54166697 0.020004001 -0.079380354 -2225.3381 0 1438400 -2225.3381 -2225.3381 -0.059266137 0.0040658311 -0.045832967 -0.13603128 -2225.3381 0 1438468 -2225.3381 -2225.3381 0.0063214992 0.03254359 0.022318707 -0.0358978 -2225.3381 0 Loop time of 2.15921 on 1 procs for 706 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 = -2225.23985762 -2225.33807809 -2225.33807809 Force two-norm initial, final = 19.1744 0.000229583 Force max component initial, final = 18.5614 0.00011846 Final line search alpha, max atom move = 1 0.00011846 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2001 | 1.2001 | 1.2001 | 0.0 | 55.58 Neigh | 0.6873 | 0.6873 | 0.6873 | 0.0 | 31.83 Comm | 0.0828 | 0.0828 | 0.0828 | 0.0 | 3.83 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.04 Other | | 0.188 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 377 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438468 -2224.2628 -2224.2628 1663.5003 -613.30355 588.73274 5015.0716 -2224.2628 0 1438500 -2224.3356 -2224.3356 192.05881 -13.062367 340.02884 249.20995 -2224.3356 0 1438600 -2224.342 -2224.342 25.015095 85.523535 -14.685039 4.2067886 -2224.342 0 1438700 -2224.3421 -2224.3421 1.3753578 7.3488175 -21.079039 17.856295 -2224.3421 0 1438800 -2224.3421 -2224.3421 -0.21301373 -1.4172808 -0.20283146 0.98107109 -2224.3421 0 1438900 -2224.3422 -2224.3422 -1.0560707 -0.11585085 -1.8111328 -1.2412285 -2224.3422 0 1439000 -2224.3422 -2224.3422 0.026890296 0.11741402 0.14205028 -0.17879341 -2224.3422 0 1439100 -2224.3422 -2224.3422 -0.16402467 -0.29164842 -0.44051217 0.24008657 -2224.3422 0 1439200 -2224.3422 -2224.3422 0.017611174 0.12355481 0.039679791 -0.11040108 -2224.3422 0 1439300 -2224.3422 -2224.3422 0.023832247 0.025364617 0.0094169338 0.036715189 -2224.3422 0 1439378 -2224.3422 -2224.3422 0.00026739632 0.0011025605 -5.2563789e-05 -0.00024780773 -2224.3422 0 Loop time of 2.16303 on 1 procs for 910 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 = -2224.26282597 -2224.34215017 -2224.34215017 Force two-norm initial, final = 17.1141 6.57704e-06 Force max component initial, final = 16.5565 3.64153e-06 Final line search alpha, max atom move = 1 3.64153e-06 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.385 | 1.385 | 1.385 | 0.0 | 64.03 Neigh | 0.51186 | 0.51186 | 0.51186 | 0.0 | 23.66 Comm | 0.084811 | 0.084811 | 0.084811 | 0.0 | 3.92 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.05 Other | | 0.1801 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 390 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439378 -2223.4427 -2223.4427 1412.2849 -515.92923 480.6578 4272.1263 -2223.4427 0 1439400 -2223.4936 -2223.4936 -380.37812 -685.61727 977.87305 -1433.3902 -2223.4936 0 1439500 -2223.4995 -2223.4995 10.207909 -52.175448 24.531688 58.267486 -2223.4995 0 1439600 -2223.5003 -2223.5003 -8.6914526 6.5617864 -25.061176 -7.5749685 -2223.5003 0 1439700 -2223.5003 -2223.5003 1.8205137 -1.4285435 6.9172143 -0.027129814 -2223.5003 0 1439800 -2223.5003 -2223.5003 0.1506111 -0.21668748 -0.050122109 0.7186429 -2223.5003 0 1439900 -2223.5003 -2223.5003 -0.1587281 -0.20518106 -0.048981236 -0.22202199 -2223.5003 0 1440000 -2223.5003 -2223.5003 0.014458328 0.0025435476 0.019706606 0.021124829 -2223.5003 0 1440100 -2223.5003 -2223.5003 0.091104616 0.058114789 0.045594889 0.16960417 -2223.5003 0 1440200 -2223.5003 -2223.5003 0.035841754 0.046299956 -0.074787582 0.13601289 -2223.5003 0 1440300 -2223.5003 -2223.5003 0.014171687 -0.019748474 0.0089004507 0.053363084 -2223.5003 0 1440400 -2223.5003 -2223.5003 0.006794933 0.0094264737 0.0083107596 0.0026475656 -2223.5003 0 1440500 -2223.5003 -2223.5003 -0.0031477834 0.01378619 -0.01185799 -0.01137155 -2223.5003 0 1440600 -2223.5003 -2223.5003 0.00085909128 0.0030720607 0.00095289098 -0.0014476778 -2223.5003 0 1440700 -2223.5003 -2223.5003 -6.9499673e-06 0.0014588939 -0.00058135967 -0.00089838411 -2223.5003 0 1440800 -2223.5003 -2223.5003 7.7942614e-05 0.0015209068 -0.0018153316 0.00052825269 -2223.5003 0 1440828 -2223.5003 -2223.5003 0.00030503333 0.00020608916 0.00023070033 0.00047831051 -2223.5003 0 Loop time of 2.5026 on 1 procs for 1450 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 = -2223.4427089 -2223.50031755 -2223.50031755 Force two-norm initial, final = 14.5679 1.9466e-06 Force max component initial, final = 14.1089 1.57961e-06 Final line search alpha, max atom move = 1 1.57961e-06 Iterations, force evaluations = 1450 2900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8191 | 1.8191 | 1.8191 | 0.0 | 72.69 Neigh | 0.35355 | 0.35355 | 0.35355 | 0.0 | 14.13 Comm | 0.09744 | 0.09744 | 0.09744 | 0.0 | 3.89 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.06 Other | | 0.2306 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 350 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440828 -2222.7926 -2222.7926 1123.4527 -414.46905 377.35148 3407.4756 -2222.7926 0 1440900 -2222.8282 -2222.8282 93.795391 454.21745 27.068284 -199.89957 -2222.8282 0 1441000 -2222.8295 -2222.8295 -25.504862 -55.986497 -16.664278 -3.8638114 -2222.8295 0 1441100 -2222.8295 -2222.8295 3.6727629 7.8495231 1.0334298 2.1353357 -2222.8295 0 1441200 -2222.8295 -2222.8295 1.2680798 1.0534611 0.46355764 2.2872207 -2222.8295 0 1441300 -2222.8295 -2222.8295 -1.7425455 -0.85332622 -1.0148094 -3.3595007 -2222.8295 0 1441400 -2222.8295 -2222.8295 -0.082476431 -0.42656284 0.17156178 0.0075717649 -2222.8295 0 1441500 -2222.8295 -2222.8295 0.12131378 0.21112259 0.2323655 -0.079546745 -2222.8295 0 1441600 -2222.8295 -2222.8295 -0.0017226113 0.013766859 -0.016356694 -0.0025779984 -2222.8295 0 1441641 -2222.8295 -2222.8295 0.00014736812 0.00015688049 0.00013834181 0.00014688205 -2222.8295 0 Loop time of 1.70765 on 1 procs for 813 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 = -2222.79255655 -2222.82954061 -2222.82954061 Force two-norm initial, final = 11.6191 3.10597e-06 Force max component initial, final = 11.2568 6.51413e-07 Final line search alpha, max atom move = 1 6.51413e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0469 | 1.0469 | 1.0469 | 0.0 | 61.31 Neigh | 0.45141 | 0.45141 | 0.45141 | 0.0 | 26.43 Comm | 0.071525 | 0.071525 | 0.071525 | 0.0 | 4.19 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.05 Other | | 0.1367 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 412 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441641 -2222.3147 -2222.3147 819.1172 -316.86356 270.61169 2503.6035 -2222.3147 0 1441700 -2222.334 -2222.334 12.82477 74.33307 21.383815 -57.242575 -2222.334 0 1441800 -2222.3349 -2222.3349 3.3521603 7.4101987 -15.875301 18.521583 -2222.3349 0 1441900 -2222.335 -2222.335 1.0065523 -0.66179179 2.2634316 1.418017 -2222.335 0 1442000 -2222.335 -2222.335 -0.012962191 0.011227982 0.023561798 -0.073676353 -2222.335 0 1442100 -2222.335 -2222.335 0.053835252 -0.063360168 0.21845332 0.0064125996 -2222.335 0 1442200 -2222.335 -2222.335 0.087974314 0.13106805 0.1275558 0.0052990967 -2222.335 0 1442300 -2222.335 -2222.335 0.039393985 -0.015845947 0.082956666 0.051071236 -2222.335 0 1442400 -2222.335 -2222.335 -0.00089005471 -0.0015410706 8.7001527e-05 -0.0012160951 -2222.335 0 1442500 -2222.335 -2222.335 0.0018934194 0.0028544126 0.000268101 0.0025577446 -2222.335 0 1442600 -2222.335 -2222.335 0.0043414954 0.0011610088 0.0069197858 0.0049436916 -2222.335 0 1442700 -2222.335 -2222.335 0.0023520015 -0.00075016075 0.0049524779 0.0028536873 -2222.335 0 1442800 -2222.335 -2222.335 -1.7835977e-06 -1.8065086e-06 -2.8889412e-06 -6.5534323e-07 -2222.335 0 1442894 -2222.335 -2222.335 1.7758469e-07 2.0602204e-07 2.0524381e-07 1.2148823e-07 -2222.335 0 Loop time of 2.17724 on 1 procs for 1253 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 = -2222.31471828 -2222.33497923 -2222.33497923 Force two-norm initial, final = 8.53969 1.14846e-09 Force max component initial, final = 8.27294 6.8093e-10 Final line search alpha, max atom move = 1 6.8093e-10 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5525 | 1.5525 | 1.5525 | 0.0 | 71.30 Neigh | 0.3331 | 0.3331 | 0.3331 | 0.0 | 15.30 Comm | 0.091631 | 0.091631 | 0.091631 | 0.0 | 4.21 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.07 Other | | 0.1983 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 270 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442894 -2222.0117 -2222.0117 524.31629 -236.60532 172.44121 1637.113 -2222.0117 0 1442900 -2222.0172 -2222.0172 -408.8068 -677.34897 -574.03064 24.959192 -2222.0172 0 1443000 -2222.0201 -2222.0201 -5.9586336 -9.7106772 7.9233338 -16.088557 -2222.0201 0 1443100 -2222.0201 -2222.0201 0.42078785 1.8230747 -1.9182711 1.3575599 -2222.0201 0 1443200 -2222.0201 -2222.0201 -0.6890961 0.3801847 -0.95001657 -1.4974564 -2222.0201 0 1443300 -2222.0201 -2222.0201 -0.016704735 0.013940776 -0.0012714848 -0.062783495 -2222.0201 0 1443400 -2222.0201 -2222.0201 -0.16743452 -0.046685336 -0.20153349 -0.25408475 -2222.0201 0 1443461 -2222.0201 -2222.0201 -0.038206554 0.07665057 -0.048953426 -0.14231681 -2222.0201 0 Loop time of 1.07777 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.01172998 -2222.02010978 -2222.02010978 Force two-norm initial, final = 5.59017 0.000586734 Force max component initial, final = 5.41075 0.000470362 Final line search alpha, max atom move = 1 0.000470362 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68184 | 0.68184 | 0.68184 | 0.0 | 63.26 Neigh | 0.26071 | 0.26071 | 0.26071 | 0.0 | 24.19 Comm | 0.046702 | 0.046702 | 0.046702 | 0.0 | 4.33 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.06 Other | | 0.08769 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 254 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443461 -2221.8815 -2221.8815 229.81857 -66.6748 61.262797 694.86772 -2221.8815 0 1443500 -2221.883 -2221.883 -17.534634 -43.173244 5.4930527 -14.923709 -2221.883 0 1443600 -2221.8831 -2221.8831 -1.1290501 -1.3971994 2.7150268 -4.7049776 -2221.8831 0 1443700 -2221.8831 -2221.8831 -0.98495583 -3.0372534 0.25996841 -0.17758251 -2221.8831 0 1443800 -2221.8831 -2221.8831 -0.21902079 0.14196094 -0.30411976 -0.49490354 -2221.8831 0 1443900 -2221.8831 -2221.8831 0.25221383 0.2328465 0.26936337 0.25443161 -2221.8831 0 1444000 -2221.8831 -2221.8831 -0.20129492 -0.19869439 -0.36355425 -0.041636116 -2221.8831 0 1444100 -2221.8831 -2221.8831 -0.12602707 0.046001288 -0.24289464 -0.18118786 -2221.8831 0 1444200 -2221.8831 -2221.8831 -0.10548074 0.16690769 -0.17177432 -0.31157558 -2221.8831 0 1444228 -2221.8831 -2221.8831 0.039957325 -0.012747584 0.069412924 0.063206635 -2221.8831 0 Loop time of 1.5294 on 1 procs for 767 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 = -2221.88151317 -2221.88311903 -2221.88311903 Force two-norm initial, final = 2.35787 0.000354848 Force max component initial, final = 2.29686 0.000229454 Final line search alpha, max atom move = 1 0.000229454 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1207 | 1.1207 | 1.1207 | 0.0 | 73.28 Neigh | 0.2316 | 0.2316 | 0.2316 | 0.0 | 15.14 Comm | 0.054425 | 0.054425 | 0.054425 | 0.0 | 3.56 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.06 Other | | 0.1216 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 224 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444228 -2221.9232 -2221.9232 -95.686526 14.389259 -62.554472 -238.89437 -2221.9232 0 1444300 -2221.9233 -2221.9233 1.8215515 2.8253474 0.98131401 1.6579931 -2221.9233 0 1444400 -2221.9233 -2221.9233 -0.54764854 -1.2371046 -0.19187291 -0.21396807 -2221.9233 0 1444500 -2221.9233 -2221.9233 0.33235168 1.0378543 -0.22208743 0.18128821 -2221.9233 0 1444600 -2221.9233 -2221.9233 0.011835724 0.068696983 -0.014910251 -0.01827956 -2221.9233 0 1444635 -2221.9233 -2221.9233 0.015147095 0.0020575355 0.044104085 -0.00072033661 -2221.9233 0 Loop time of 1.2011 on 1 procs for 407 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 = -2221.92318974 -2221.92333894 -2221.92333894 Force two-norm initial, final = 0.827367 0.000174567 Force max component initial, final = 0.789703 0.000145791 Final line search alpha, max atom move = 1 0.000145791 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89539 | 0.89539 | 0.89539 | 0.0 | 74.55 Neigh | 0.18353 | 0.18353 | 0.18353 | 0.0 | 15.28 Comm | 0.028501 | 0.028501 | 0.028501 | 0.0 | 2.37 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.04 Other | | 0.09309 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444635 -2222.1378 -2222.1378 -337.7739 155.4867 -116.39157 -1052.4168 -2222.1378 0 1444700 -2222.1414 -2222.1414 -29.283316 -66.652834 16.054631 -37.251743 -2222.1414 0 1444800 -2222.1416 -2222.1416 -5.2636418 -13.983351 -0.82754394 -0.98003075 -2222.1416 0 1444900 -2222.1416 -2222.1416 -0.30745505 0.6830719 -0.5066855 -1.0987516 -2222.1416 0 1445000 -2222.1416 -2222.1416 -0.21809089 -0.72564288 0.057319992 0.014050211 -2222.1416 0 1445100 -2222.1416 -2222.1416 -0.071383493 -0.040810594 -0.11153514 -0.061804748 -2222.1416 0 1445200 -2222.1416 -2222.1416 0.0050631485 -0.042066071 0.013093257 0.04416226 -2222.1416 0 1445253 -2222.1416 -2222.1416 -0.011547855 -0.006738713 -0.014750835 -0.013154016 -2222.1416 0 Loop time of 1.14788 on 1 procs for 618 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 = -2222.13780761 -2222.14158966 -2222.14158966 Force two-norm initial, final = 3.59994 6.95269e-05 Force max component initial, final = 3.47885 4.87565e-05 Final line search alpha, max atom move = 1 4.87565e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77058 | 0.77058 | 0.77058 | 0.0 | 67.13 Neigh | 0.21841 | 0.21841 | 0.21841 | 0.0 | 19.03 Comm | 0.045758 | 0.045758 | 0.045758 | 0.0 | 3.99 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.012352 | 0.012352 | 0.012352 | 0.0 | 1.08 Other | | 0.1006 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 226 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445253 -2222.5253 -2222.5253 -631.14938 247.3444 -205.90549 -1934.8871 -2222.5253 0 1445300 -2222.5369 -2222.5369 -82.728033 79.14307 -143.73367 -183.59351 -2222.5369 0 1445400 -2222.5378 -2222.5378 -8.6550694 -12.163346 -8.7221673 -5.0796947 -2222.5378 0 1445500 -2222.5379 -2222.5379 1.5753747 2.5894797 0.57178458 1.5648599 -2222.5379 0 1445600 -2222.5379 -2222.5379 4.4996452 6.7397527 6.3704403 0.38874267 -2222.5379 0 1445700 -2222.5379 -2222.5379 -0.27704104 -0.59772327 -0.11695366 -0.1164462 -2222.5379 0 1445800 -2222.5379 -2222.5379 -0.00053593762 0.0024780633 0.0021891226 -0.0062749987 -2222.5379 0 1445900 -2222.5379 -2222.5379 -0.0002228082 -0.00030908124 -0.00026745264 -9.1890709e-05 -2222.5379 0 1446000 -2222.5379 -2222.5379 -5.6360883e-07 1.1286725e-05 -7.5982233e-06 -5.3793279e-06 -2222.5379 0 1446080 -2222.5379 -2222.5379 6.6675269e-09 6.9838636e-09 -1.5292818e-09 1.4547999e-08 -2222.5379 0 Loop time of 1.58143 on 1 procs for 827 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 = -2222.52531187 -2222.53786893 -2222.53786893 Force two-norm initial, final = 6.59348 7.06896e-11 Force max component initial, final = 6.3954 4.80859e-11 Final line search alpha, max atom move = 1 4.80859e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0454 | 1.0454 | 1.0454 | 0.0 | 66.11 Neigh | 0.33731 | 0.33731 | 0.33731 | 0.0 | 21.33 Comm | 0.064754 | 0.064754 | 0.064754 | 0.0 | 4.09 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.06 Other | | 0.1327 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 330 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446080 -2223.0862 -2223.0862 -876.01168 330.7267 -286.18275 -2672.579 -2223.0862 0 1446100 -2223.1081 -2223.1081 -113.35154 -228.56885 206.12134 -317.6071 -2223.1081 0 1446200 -2223.1114 -2223.1114 13.300009 24.0498 18.675359 -2.8251313 -2223.1114 0 1446300 -2223.1116 -2223.1116 -1.5632568 -1.7853743 0.25957792 -3.1639739 -2223.1116 0 1446400 -2223.1116 -2223.1116 9.9914028 11.896732 10.479477 7.598 -2223.1116 0 1446500 -2223.1117 -2223.1117 -0.80967545 -1.1249389 -0.2037067 -1.1003807 -2223.1117 0 1446600 -2223.1117 -2223.1117 -0.055397539 0.0060669302 0.032972386 -0.20523193 -2223.1117 0 1446689 -2223.1117 -2223.1117 0.0070159954 -0.0031558188 0.034987837 -0.010784032 -2223.1117 0 Loop time of 2.07851 on 1 procs for 609 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 = -2223.08615362 -2223.11165033 -2223.11165033 Force two-norm initial, final = 9.11189 0.000193978 Force max component initial, final = 8.83231 0.000115604 Final line search alpha, max atom move = 1 0.000115604 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3077 | 1.3077 | 1.3077 | 0.0 | 62.91 Neigh | 0.5131 | 0.5131 | 0.5131 | 0.0 | 24.69 Comm | 0.072953 | 0.072953 | 0.072953 | 0.0 | 3.51 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.03 Other | | 0.184 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 346 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446689 -2223.8181 -2223.8181 -1132.9809 386.02012 -375.43981 -3409.5232 -2223.8181 0 1446700 -2223.8527 -2223.8527 37.051178 73.870318 218.05991 -180.77669 -2223.8527 0 1446800 -2223.8604 -2223.8604 77.807197 164.11881 -44.805588 114.10837 -2223.8604 0 1446900 -2223.8606 -2223.8606 -3.4141221 -5.0519951 -3.7197964 -1.4705746 -2223.8606 0 1447000 -2223.8606 -2223.8606 2.0585871 1.6719737 2.5242071 1.9795805 -2223.8606 0 1447100 -2223.8606 -2223.8606 0.20070023 0.076996997 0.47128252 0.053821157 -2223.8606 0 1447126 -2223.8606 -2223.8606 0.050913354 0.038072323 0.035252275 0.079415465 -2223.8606 0 Loop time of 1.0605 on 1 procs for 437 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 = -2223.81812219 -2223.8606364 -2223.8606364 Force two-norm initial, final = 11.6147 0.000468146 Force max component initial, final = 11.2653 0.000262397 Final line search alpha, max atom move = 1 0.000262397 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55381 | 0.55381 | 0.55381 | 0.0 | 52.22 Neigh | 0.36711 | 0.36711 | 0.36711 | 0.0 | 34.62 Comm | 0.078149 | 0.078149 | 0.078149 | 0.0 | 7.37 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.04 Other | | 0.06086 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 346 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447126 -2224.7138 -2224.7138 -1321.616 503.73817 -431.95458 -4036.6315 -2224.7138 0 1447200 -2224.7735 -2224.7735 -23.996014 -11.831812 -20.491448 -39.664783 -2224.7735 0 1447300 -2224.775 -2224.775 -0.95410022 -0.19721438 3.3074594 -5.9725457 -2224.775 0 1447400 -2224.775 -2224.775 -1.9161313 -0.57073083 -1.2802616 -3.8974014 -2224.775 0 1447500 -2224.775 -2224.775 0.72771036 0.57732309 1.6372101 -0.031402115 -2224.775 0 1447600 -2224.775 -2224.775 -0.012239335 0.041798515 -0.049910693 -0.028605827 -2224.775 0 1447700 -2224.775 -2224.775 0.0089058475 0.0097845617 -0.012541348 0.029474328 -2224.775 0 1447791 -2224.775 -2224.775 -0.0011436753 -0.0059774183 0.00042872001 0.0021176723 -2224.775 0 Loop time of 1.34534 on 1 procs for 665 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 = -2224.71380215 -2224.77500555 -2224.77500555 Force two-norm initial, final = 13.7664 3.95588e-05 Force max component initial, final = 13.3335 1.97364e-05 Final line search alpha, max atom move = 1 1.97364e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80588 | 0.80588 | 0.80588 | 0.0 | 59.90 Neigh | 0.38966 | 0.38966 | 0.38966 | 0.0 | 28.96 Comm | 0.054579 | 0.054579 | 0.054579 | 0.0 | 4.06 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.05 Other | | 0.09443 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 356 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447791 -2225.7503 -2225.7503 -1509.8496 550.56584 -516.04826 -4564.0665 -2225.7503 0 1447800 -2225.8035 -2225.8035 -342.46348 -111.831 -123.26813 -792.2913 -2225.8035 0 1447900 -2225.829 -2225.829 24.936955 58.225873 -27.754284 44.339275 -2225.829 0 1448000 -2225.8299 -2225.8299 5.7626147 10.215889 37.973291 -30.901336 -2225.8299 0 1448100 -2225.8299 -2225.8299 -1.0906983 -1.1712208 1.1816776 -3.2825519 -2225.8299 0 1448200 -2225.8299 -2225.8299 0.49382885 1.1176313 -0.031094043 0.39494932 -2225.8299 0 1448300 -2225.8299 -2225.8299 -0.024552432 -0.16934982 0.46640479 -0.37071226 -2225.8299 0 1448400 -2225.8299 -2225.8299 -0.50646647 -0.71755392 -0.21432056 -0.58752493 -2225.8299 0 1448477 -2225.8299 -2225.8299 0.013406163 0.017000302 0.017973656 0.0052445305 -2225.8299 0 Loop time of 1.95365 on 1 procs for 686 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 = -2225.75034107 -2225.82990716 -2225.82990716 Force two-norm initial, final = 15.5653 9.89825e-05 Force max component initial, final = 15.0707 5.93306e-05 Final line search alpha, max atom move = 1 5.93306e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1935 | 1.1935 | 1.1935 | 0.0 | 61.09 Neigh | 0.52197 | 0.52197 | 0.52197 | 0.0 | 26.72 Comm | 0.076181 | 0.076181 | 0.076181 | 0.0 | 3.90 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.04 Other | | 0.161 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 390 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448477 -2226.8837 -2226.8837 -1651.6754 559.04229 -609.56898 -4904.4995 -2226.8837 0 1448500 -2226.965 -2226.965 -293.76719 -181.72513 575.99089 -1275.5673 -2226.965 0 1448600 -2226.9747 -2226.9747 -7.7711085 -22.429328 -8.2959461 7.4119487 -2226.9747 0 1448700 -2226.9757 -2226.9757 -11.545646 47.46702 -27.769721 -54.334237 -2226.9757 0 1448800 -2226.9759 -2226.9759 0.6673764 1.1791138 1.1166201 -0.2936047 -2226.9759 0 1448900 -2226.9759 -2226.9759 -0.65889409 -0.52619575 0.080217092 -1.5307036 -2226.9759 0 1449000 -2226.9759 -2226.9759 -0.099207978 -0.67272821 0.78043667 -0.4053324 -2226.9759 0 1449100 -2226.9759 -2226.9759 0.11526344 -0.27017764 0.63834926 -0.022381296 -2226.9759 0 1449200 -2226.9759 -2226.9759 -0.17042374 -0.96779617 0.1326774 0.32384755 -2226.9759 0 1449300 -2226.9759 -2226.9759 0.028782929 0.025382516 -0.1326223 0.19358857 -2226.9759 0 1449389 -2226.9759 -2226.9759 0.011284361 0.026126722 -0.0009230111 0.008649371 -2226.9759 0 Loop time of 1.71426 on 1 procs for 912 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 = -2226.8836701 -2226.97587375 -2226.97587375 Force two-norm initial, final = 16.7283 9.38953e-05 Force max component initial, final = 16.1888 8.61952e-05 Final line search alpha, max atom move = 1 8.61952e-05 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1084 | 1.1084 | 1.1084 | 0.0 | 64.66 Neigh | 0.39813 | 0.39813 | 0.39813 | 0.0 | 23.22 Comm | 0.077935 | 0.077935 | 0.077935 | 0.0 | 4.55 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.05 Other | | 0.1287 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 409 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449389 -2228.0297 -2228.0297 -1604.9644 589.58858 -634.92317 -4769.5587 -2228.0297 0 1449400 -2228.1024 -2228.1024 -125.9878 -515.01272 -724.98222 862.03155 -2228.1024 0 1449500 -2228.1179 -2228.1179 -101.93818 -118.8979 -94.244087 -92.672538 -2228.1179 0 1449600 -2228.1194 -2228.1194 -2.30347 -1.8075801 -3.0935946 -2.0092354 -2228.1194 0 1449700 -2228.1195 -2228.1195 -1.3237353 0.68111162 -3.7758942 -0.87642319 -2228.1195 0 1449800 -2228.1195 -2228.1195 -5.7177641 -1.7254168 -7.6891631 -7.7387125 -2228.1195 0 1449900 -2228.1195 -2228.1195 -0.023573366 -0.072591088 0.05520642 -0.053335431 -2228.1195 0 1450000 -2228.1195 -2228.1195 0.0016345877 -0.021946688 0.038554757 -0.011704305 -2228.1195 0 1450100 -2228.1195 -2228.1195 7.72688e-05 -0.0020316734 -0.0012327682 0.003496248 -2228.1195 0 1450192 -2228.1195 -2228.1195 -3.0064839e-05 -0.00037107955 0.00045578315 -0.00017489812 -2228.1195 0 Loop time of 1.56266 on 1 procs for 803 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 = -2228.02969669 -2228.11952038 -2228.11952038 Force two-norm initial, final = 16.3092 2.10595e-06 Force max component initial, final = 15.7372 1.50342e-06 Final line search alpha, max atom move = 1 1.50342e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99905 | 0.99905 | 0.99905 | 0.0 | 63.93 Neigh | 0.37077 | 0.37077 | 0.37077 | 0.0 | 23.73 Comm | 0.075055 | 0.075055 | 0.075055 | 0.0 | 4.80 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.06 Other | | 0.1167 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 383 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450192 -2229.0464 -2229.0464 -1433.5129 538.79252 -647.48573 -4191.8454 -2229.0464 0 1450200 -2229.0916 -2229.0916 104.97662 69.425513 55.5421 189.96225 -2229.0916 0 1450300 -2229.1138 -2229.1138 -852.03029 -1120.4566 -183.70641 -1251.9279 -2229.1138 0 1450400 -2229.1149 -2229.1149 -10.15078 -0.87348977 -14.91288 -14.665971 -2229.1149 0 1450500 -2229.1149 -2229.1149 -6.9195154 0.62874972 -14.017591 -7.3697046 -2229.1149 0 1450600 -2229.1149 -2229.1149 -0.14062376 -0.11191011 -0.2712259 -0.038735259 -2229.1149 0 1450700 -2229.1149 -2229.1149 0.043850575 -0.6071315 0.05688164 0.68180159 -2229.1149 0 1450800 -2229.1149 -2229.1149 -0.062668328 0.03491001 0.028786598 -0.25170159 -2229.1149 0 1450900 -2229.1149 -2229.1149 -0.1650974 -0.40557038 -0.11451678 0.024794959 -2229.1149 0 1451000 -2229.1149 -2229.1149 -0.056365916 -0.29718828 -0.033193369 0.1612839 -2229.1149 0 1451100 -2229.1149 -2229.1149 -0.02267779 0.021994265 -0.1290079 0.038980267 -2229.1149 0 1451200 -2229.1149 -2229.1149 0.029391985 -0.089308018 0.031865275 0.1456187 -2229.1149 0 1451300 -2229.1149 -2229.1149 0.0099690693 0.016565993 0.0044710008 0.0088702136 -2229.1149 0 1451360 -2229.1149 -2229.1149 0.00028407859 0.00022741337 0.00027124902 0.00035357338 -2229.1149 0 Loop time of 1.87323 on 1 procs for 1168 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 = -2229.04643168 -2229.11486822 -2229.11486822 Force two-norm initial, final = 14.3765 1.96817e-06 Force max component initial, final = 13.8258 1.16626e-06 Final line search alpha, max atom move = 1 1.16626e-06 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.362 | 1.362 | 1.362 | 0.0 | 72.71 Neigh | 0.27439 | 0.27439 | 0.27439 | 0.0 | 14.65 Comm | 0.07188 | 0.07188 | 0.07188 | 0.0 | 3.84 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.02 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.06 Other | | 0.1635 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 293 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451360 -2229.7429 -2229.7429 -943.99963 497.87173 -561.85579 -2768.0148 -2229.7429 0 1451400 -2229.7701 -2229.7701 66.867036 -16.224642 108.10003 108.72573 -2229.7701 0 1451500 -2229.7729 -2229.7729 -3.8912116 50.415265 2.5297892 -64.618689 -2229.7729 0 1451600 -2229.7731 -2229.7731 -0.88293398 0.12185008 -2.4954544 -0.27519756 -2229.7731 0 1451700 -2229.7731 -2229.7731 -1.1164371 0.65300926 -1.7715422 -2.2307784 -2229.7731 0 1451800 -2229.7731 -2229.7731 -0.035600749 0.34919208 -0.30340192 -0.15259241 -2229.7731 0 1451900 -2229.7731 -2229.7731 -0.116458 -0.1120397 -0.42681243 0.18947814 -2229.7731 0 1452000 -2229.7731 -2229.7731 0.062054509 -0.14252922 0.25628454 0.072408211 -2229.7731 0 1452060 -2229.7731 -2229.7731 0.059897491 0.24697221 -0.075901729 0.008621994 -2229.7731 0 Loop time of 1.71153 on 1 procs for 700 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 = -2229.74285459 -2229.77308596 -2229.77308596 Force two-norm initial, final = 9.6431 0.000918272 Force max component initial, final = 9.12674 0.000814044 Final line search alpha, max atom move = 1 0.000814044 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1412 | 1.1412 | 1.1412 | 0.0 | 66.68 Neigh | 0.38361 | 0.38361 | 0.38361 | 0.0 | 22.41 Comm | 0.054359 | 0.054359 | 0.054359 | 0.0 | 3.18 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.04 Other | | 0.1314 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 300 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452060 -2229.917 -2229.917 -189.87959 421.04846 -366.06876 -624.61848 -2229.917 0 1452100 -2229.9185 -2229.9185 -1.5540621 0.58201757 0.28877951 -5.5329834 -2229.9185 0 1452200 -2229.9186 -2229.9186 2.6206057 3.3740378 8.9211466 -4.4333674 -2229.9186 0 1452300 -2229.9186 -2229.9186 -2.3270121 -4.4104172 -1.4916241 -1.078995 -2229.9186 0 1452390 -2229.9186 -2229.9186 -0.025740392 0.061098247 -0.026507098 -0.11181233 -2229.9186 0 Loop time of 0.620483 on 1 procs for 330 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 = -2229.91697928 -2229.91863251 -2229.91863251 Force two-norm initial, final = 2.79633 0.000652673 Force max component initial, final = 2.05909 0.000368602 Final line search alpha, max atom move = 1 0.000368602 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39226 | 0.39226 | 0.39226 | 0.0 | 63.22 Neigh | 0.15783 | 0.15783 | 0.15783 | 0.0 | 25.44 Comm | 0.024835 | 0.024835 | 0.024835 | 0.0 | 4.00 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.05 Other | | 0.04516 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 168 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452390 -2229.4702 -2229.4702 672.17046 244.71387 -142.36107 1914.1586 -2229.4702 0 1452400 -2229.4795 -2229.4795 -225.94642 -900.60715 -465.02476 687.79266 -2229.4795 0 1452500 -2229.4832 -2229.4832 7.4847677 18.050961 4.4720266 -0.068684607 -2229.4832 0 1452600 -2229.4833 -2229.4833 -6.6711017 -7.8549619 -9.5313004 -2.6270428 -2229.4833 0 1452700 -2229.4833 -2229.4833 -0.38381562 -0.8910641 -0.95538868 0.69500593 -2229.4833 0 1452800 -2229.4833 -2229.4833 -0.11559183 -0.32302379 -0.077300313 0.053548607 -2229.4833 0 1452900 -2229.4833 -2229.4833 -0.083458956 -0.15831214 0.065703232 -0.15776796 -2229.4833 0 1453000 -2229.4833 -2229.4833 -0.03776091 0.032386676 -0.17117604 0.025506639 -2229.4833 0 1453100 -2229.4833 -2229.4833 -0.24791476 -0.22907184 -0.19176875 -0.32290368 -2229.4833 0 1453200 -2229.4833 -2229.4833 -0.11584511 -0.057686574 -0.086770933 -0.20307783 -2229.4833 0 1453271 -2229.4833 -2229.4833 0.0096687132 0.011135821 0.01152908 0.0063412382 -2229.4833 0 Loop time of 1.48097 on 1 procs for 881 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 = -2229.47015054 -2229.48330923 -2229.48330923 Force two-norm initial, final = 6.5123 8.24203e-05 Force max component initial, final = 6.30987 3.80103e-05 Final line search alpha, max atom move = 1 3.80103e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0223 | 1.0223 | 1.0223 | 0.0 | 69.03 Neigh | 0.27088 | 0.27088 | 0.27088 | 0.0 | 18.29 Comm | 0.058209 | 0.058209 | 0.058209 | 0.0 | 3.93 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.06 Other | | 0.1284 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 274 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453271 -2228.4902 -2228.4902 1493.2387 71.498689 94.597331 4313.6201 -2228.4902 0 1453300 -2228.5485 -2228.5485 92.53765 60.378195 101.64936 115.58539 -2228.5485 0 1453400 -2228.5529 -2228.5529 -12.72964 -54.590078 -69.656388 86.057545 -2228.5529 0 1453500 -2228.5534 -2228.5534 -4.3641486 23.441321 -4.1435675 -32.390199 -2228.5534 0 1453600 -2228.5534 -2228.5534 -12.223811 -21.561364 -14.973102 -0.13696833 -2228.5534 0 1453700 -2228.5534 -2228.5534 6.9644572 -4.5440322 14.996909 10.440494 -2228.5534 0 1453800 -2228.5534 -2228.5534 0.20544318 0.29614219 0.23988535 0.080301986 -2228.5534 0 1453900 -2228.5534 -2228.5534 -0.0080352366 -0.067133128 0.030130512 0.012896906 -2228.5534 0 1454000 -2228.5534 -2228.5534 0.023275987 0.016912893 0.058066363 -0.0051512953 -2228.5534 0 1454100 -2228.5534 -2228.5534 -0.0022179728 -0.002843077 -0.002322119 -0.0014887224 -2228.5534 0 1454200 -2228.5534 -2228.5534 -0.0093635068 -0.010961326 -0.0093505528 -0.0077786413 -2228.5534 0 1454300 -2228.5534 -2228.5534 -0.00081847781 -0.010727082 -0.0091329806 0.017404629 -2228.5534 0 1454400 -2228.5534 -2228.5534 4.0715615e-05 2.750343e-05 6.1304625e-05 3.333879e-05 -2228.5534 0 1454500 -2228.5534 -2228.5534 6.3574479e-08 1.8763129e-06 -1.1080616e-06 -5.7752786e-07 -2228.5534 0 1454538 -2228.5534 -2228.5534 2.5372037e-08 4.3635687e-08 1.616254e-08 1.6317885e-08 -2228.5534 0 Loop time of 2.16563 on 1 procs for 1267 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 = -2228.49015491 -2228.55342032 -2228.55342032 Force two-norm initial, final = 14.5285 1.87048e-10 Force max component initial, final = 14.2214 1.43915e-10 Final line search alpha, max atom move = 1 1.43915e-10 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5075 | 1.5075 | 1.5075 | 0.0 | 69.61 Neigh | 0.35834 | 0.35834 | 0.35834 | 0.0 | 16.55 Comm | 0.083192 | 0.083192 | 0.083192 | 0.0 | 3.84 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.06 Other | | 0.2149 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 377 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454538 -2227.1991 -2227.1991 2026.916 -189.13452 262.16178 6007.7208 -2227.1991 0 1454600 -2227.31 -2227.31 -125.3816 -350.40795 -19.059554 -6.6772936 -2227.31 0 1454700 -2227.315 -2227.315 21.223636 19.881531 17.076047 26.713329 -2227.315 0 1454800 -2227.3155 -2227.3155 6.9040448 20.91546 -2.0102509 1.8069257 -2227.3155 0 1454900 -2227.3155 -2227.3155 0.89584065 -1.2606152 1.2577398 2.6903973 -2227.3155 0 1455000 -2227.3155 -2227.3155 -1.3277024 -3.0104693 0.20670831 -1.179346 -2227.3155 0 1455100 -2227.3155 -2227.3155 0.30126448 0.69928494 0.47725445 -0.27274595 -2227.3155 0 1455200 -2227.3155 -2227.3155 0.0024610379 0.17725485 -0.12943455 -0.040437186 -2227.3155 0 1455300 -2227.3155 -2227.3155 -0.12571931 -0.40385541 0.13426525 -0.10756776 -2227.3155 0 1455400 -2227.3155 -2227.3155 -0.10175969 0.059646672 -0.167635 -0.19729075 -2227.3155 0 1455500 -2227.3155 -2227.3155 -0.0074878987 -0.0035033496 -0.011112774 -0.0078475724 -2227.3155 0 1455600 -2227.3155 -2227.3155 -2.9347072e-06 -0.00015637157 0.00012430126 2.3266192e-05 -2227.3155 0 1455700 -2227.3155 -2227.3155 -1.0620685e-05 1.4723293e-05 -2.9841482e-05 -1.6743867e-05 -2227.3155 0 1455785 -2227.3155 -2227.3155 -2.2141182e-08 -3.5688547e-07 4.2725434e-08 2.4773649e-07 -2227.3155 0 Loop time of 2.61289 on 1 procs for 1247 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 = -2227.19909164 -2227.31554047 -2227.31554047 Force two-norm initial, final = 20.2514 1.8548e-09 Force max component initial, final = 19.8124 1.17757e-09 Final line search alpha, max atom move = 1 1.17757e-09 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7362 | 1.7362 | 1.7362 | 0.0 | 66.45 Neigh | 0.54832 | 0.54832 | 0.54832 | 0.0 | 20.99 Comm | 0.12165 | 0.12165 | 0.12165 | 0.0 | 4.66 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.05 Other | | 0.2052 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 416 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455785 -2225.8138 -2225.8138 2290.2558 -287.76665 355.83883 6802.6953 -2225.8138 0 1455800 -2225.9307 -2225.9307 -582.92096 -826.53865 -798.2597 -123.96453 -2225.9307 0 1455900 -2225.9579 -2225.9579 -75.538585 -199.33954 -92.572879 65.296669 -2225.9579 0 1456000 -2225.9584 -2225.9584 3.128054 -0.063134537 8.2740623 1.1732342 -2225.9584 0 1456100 -2225.9585 -2225.9585 -1.7191116 -2.2692553 -0.42854342 -2.459536 -2225.9585 0 1456200 -2225.9585 -2225.9585 -1.8110485 -4.5621852 2.1948351 -3.0657952 -2225.9585 0 1456300 -2225.9585 -2225.9585 0.13450054 0.020380365 0.080572372 0.30254889 -2225.9585 0 1456307 -2225.9585 -2225.9585 0.037352186 -0.17798152 -0.018552245 0.30859033 -2225.9585 0 Loop time of 1.11811 on 1 procs for 522 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 = -2225.81381356 -2225.95848524 -2225.95848524 Force two-norm initial, final = 22.9485 0.00136026 Force max component initial, final = 22.443 0.00101801 Final line search alpha, max atom move = 1 0.00101801 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64984 | 0.64984 | 0.64984 | 0.0 | 58.12 Neigh | 0.3461 | 0.3461 | 0.3461 | 0.0 | 30.95 Comm | 0.047023 | 0.047023 | 0.047023 | 0.0 | 4.21 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.05 Other | | 0.07442 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48362 ave 48362 max 48362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48362 Ave neighs/atom = 416.914 Neighbor list builds = 348 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456307 -2224.4782 -2224.4782 2260.4665 -428.70389 377.33435 6832.7691 -2224.4782 0 1456400 -2224.6204 -2224.6204 11.081516 -8.6755709 10.493447 31.426672 -2224.6204 0 1456500 -2224.6217 -2224.6217 13.04795 28.041734 -9.895234 20.99735 -2224.6217 0 1456600 -2224.622 -2224.622 0.69522766 -2.1020316 4.2577352 -0.070020713 -2224.622 0 1456700 -2224.622 -2224.622 -0.026518912 0.51422797 -0.5276384 -0.066146303 -2224.622 0 1456800 -2224.622 -2224.622 -0.022741084 0.62789059 -1.748431 1.0523171 -2224.622 0 1456900 -2224.622 -2224.622 0.0036472475 -0.11166223 -0.1296446 0.25224857 -2224.622 0 1457000 -2224.622 -2224.622 0.27331775 1.3675036 -0.5969226 0.049372276 -2224.622 0 1457100 -2224.622 -2224.622 -0.0024498377 0.15697218 -0.060050903 -0.10427079 -2224.622 0 1457200 -2224.622 -2224.622 -0.17793589 -0.17842667 -0.064067403 -0.29131359 -2224.622 0 1457300 -2224.622 -2224.622 0.010332475 0.049241755 -0.087627395 0.069383064 -2224.622 0 1457400 -2224.622 -2224.622 0.013863053 0.0047774485 0.027984585 0.0088271257 -2224.622 0 1457500 -2224.622 -2224.622 0.018467716 0.015506562 0.033659483 0.0062371018 -2224.622 0 1457600 -2224.622 -2224.622 0.0035017577 0.0036945037 0.0039739233 0.0028368461 -2224.622 0 1457700 -2224.622 -2224.622 0.0012294745 0.00088836187 0.0011947778 0.0016052837 -2224.622 0 1457729 -2224.622 -2224.622 -0.00020006021 -0.00057916965 -0.00081546671 0.00079445573 -2224.622 0 Loop time of 2.277 on 1 procs for 1422 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 = -2224.478226 -2224.62198153 -2224.62198153 Force two-norm initial, final = 23.0791 4.61446e-06 Force max component initial, final = 22.5526 2.69267e-06 Final line search alpha, max atom move = 1 2.69267e-06 Iterations, force evaluations = 1422 2844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6161 | 1.6161 | 1.6161 | 0.0 | 70.98 Neigh | 0.36556 | 0.36556 | 0.36556 | 0.0 | 16.05 Comm | 0.091364 | 0.091364 | 0.091364 | 0.0 | 4.01 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.01 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.06 Other | | 0.2023 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 395 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457729 -2225.2205 -2225.2205 -927.69042 -201.36356 225.60737 -2807.3151 -2225.2205 0 1457800 -2225.2489 -2225.2489 -103.9518 -248.25346 140.12543 -203.72737 -2225.2489 0 1457900 -2225.2495 -2225.2495 2.6303978 8.0512048 -4.1383238 3.9783125 -2225.2495 0 1458000 -2225.2495 -2225.2495 -1.8367908 2.0701825 -1.8600176 -5.7205372 -2225.2495 0 1458100 -2225.2495 -2225.2495 -2.9949094 -2.5615672 -6.068982 -0.35417892 -2225.2495 0 1458200 -2225.2495 -2225.2495 1.6149742 1.8210349 1.4807083 1.5431795 -2225.2495 0 1458300 -2225.2495 -2225.2495 -0.061310815 -0.39477268 -0.011148656 0.22198889 -2225.2495 0 1458400 -2225.2495 -2225.2495 -0.011906994 -0.026602821 0.074930749 -0.084048908 -2225.2495 0 1458500 -2225.2495 -2225.2495 0.030626596 -0.0018290643 0.14771559 -0.054006736 -2225.2495 0 1458600 -2225.2495 -2225.2495 -0.0010238376 -0.0081145719 -0.0001355163 0.0051785754 -2225.2495 0 1458620 -2225.2495 -2225.2495 0.0015375739 -0.0026380637 -0.0023600203 0.0096108058 -2225.2495 0 Loop time of 1.50956 on 1 procs for 891 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 = -2225.22054473 -2225.24947681 -2225.24947681 Force two-norm initial, final = 9.50367 3.49301e-05 Force max component initial, final = 9.27031 3.17375e-05 Final line search alpha, max atom move = 1 3.17375e-05 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.036 | 1.036 | 1.036 | 0.0 | 68.63 Neigh | 0.28086 | 0.28086 | 0.28086 | 0.0 | 18.61 Comm | 0.062207 | 0.062207 | 0.062207 | 0.0 | 4.12 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.06 Other | | 0.1293 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 288 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458620 -2223.9144 -2223.9144 2062.4605 -540.42259 463.24222 6264.5619 -2223.9144 0 1458700 -2224.0329 -2224.0329 15.870301 77.858098 37.751919 -67.999112 -2224.0329 0 1458800 -2224.0349 -2224.0349 4.3430963 2.0794407 2.4602299 8.4896182 -2224.0349 0 1458900 -2224.0352 -2224.0352 0.35893085 1.6890226 -0.086805368 -0.52542472 -2224.0352 0 1459000 -2224.0352 -2224.0352 -0.11930808 -1.413832 1.396392 -0.34048423 -2224.0352 0 1459100 -2224.0352 -2224.0352 -2.0835456 -3.2940859 -1.5900401 -1.3665108 -2224.0352 0 1459200 -2224.0352 -2224.0352 0.090825704 0.084466696 0.014291517 0.1737189 -2224.0352 0 1459300 -2224.0352 -2224.0352 0.050082401 0.13054651 0.040827569 -0.021126881 -2224.0352 0 1459317 -2224.0352 -2224.0352 -0.013780561 -0.032701078 -0.017347261 0.0087066537 -2224.0352 0 Loop time of 1.34407 on 1 procs for 697 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 = -2223.91443683 -2224.0352456 -2224.0352456 Force two-norm initial, final = 21.2159 0.000148244 Force max component initial, final = 20.6822 0.00010802 Final line search alpha, max atom move = 1 0.00010802 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79642 | 0.79642 | 0.79642 | 0.0 | 59.25 Neigh | 0.38865 | 0.38865 | 0.38865 | 0.0 | 28.92 Comm | 0.057957 | 0.057957 | 0.057957 | 0.0 | 4.31 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.05 Other | | 0.1002 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 388 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459317 -2222.8637 -2222.8637 1812.2024 -540.10806 398.49681 5578.2185 -2222.8637 0 1459400 -2222.9578 -2222.9578 -364.82714 -643.27504 -610.66019 159.4538 -2222.9578 0 1459500 -2222.9599 -2222.9599 5.2728159 0.9757435 4.9576991 9.885005 -2222.9599 0 1459600 -2222.9599 -2222.9599 -2.8237446 -5.4856067 25.699636 -28.685263 -2222.9599 0 1459700 -2222.96 -2222.96 -0.56299965 -0.93570194 -0.34642504 -0.40687198 -2222.96 0 1459800 -2222.96 -2222.96 -0.096171037 0.016105331 -0.26797546 -0.036642984 -2222.96 0 1459900 -2222.96 -2222.96 -0.0057580003 -0.010734667 -0.0043078875 -0.0022314462 -2222.96 0 1460000 -2222.96 -2222.96 -0.009647156 -0.020643762 -0.011669682 0.0033719756 -2222.96 0 1460100 -2222.96 -2222.96 4.0705484e-05 0.00048279723 -0.00050848965 0.00014780888 -2222.96 0 1460200 -2222.96 -2222.96 -1.2591416e-05 -0.0002694001 0.00010539753 0.00012622832 -2222.96 0 1460300 -2222.96 -2222.96 -1.3829447e-07 1.2931403e-08 -3.1279606e-07 -1.1501875e-07 -2222.96 0 1460309 -2222.96 -2222.96 1.6549316e-06 1.4392427e-06 1.7150654e-06 1.8104868e-06 -2222.96 0 Loop time of 2.12109 on 1 procs for 992 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 = -2222.86372827 -2222.95995547 -2222.95995547 Force two-norm initial, final = 18.9109 9.60085e-09 Force max component initial, final = 18.4244 5.97975e-09 Final line search alpha, max atom move = 1 5.97975e-09 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4685 | 1.4685 | 1.4685 | 0.0 | 69.23 Neigh | 0.40118 | 0.40118 | 0.40118 | 0.0 | 18.91 Comm | 0.068666 | 0.068666 | 0.068666 | 0.0 | 3.24 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.05 Other | | 0.1815 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 324 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460309 -2221.9784 -2221.9784 1560.9116 -451.56726 341.43317 4792.869 -2221.9784 0 1460400 -2222.0479 -2222.0479 -405.201 -349.65958 -471.91102 -394.0324 -2222.0479 0 1460500 -2222.0491 -2222.0491 -94.031144 -112.33785 -82.22069 -87.534897 -2222.0491 0 1460600 -2222.0493 -2222.0493 6.4273467 6.3460982 4.3047687 8.6311731 -2222.0493 0 1460700 -2222.0493 -2222.0493 0.11381619 0.84297135 0.48066126 -0.98218406 -2222.0493 0 1460800 -2222.0493 -2222.0493 -0.73531459 -1.1173962 0.73906824 -1.8276158 -2222.0493 0 1460900 -2222.0493 -2222.0493 3.9165549 4.9785579 5.1268881 1.6442188 -2222.0493 0 1461000 -2222.0493 -2222.0493 0.098045545 0.051638409 0.18487083 0.057627392 -2222.0493 0 1461100 -2222.0493 -2222.0493 0.21308122 0.049768633 0.052074888 0.53740013 -2222.0493 0 1461138 -2222.0493 -2222.0493 0.065929963 0.018862931 0.19593733 -0.017010373 -2222.0493 0 Loop time of 1.99798 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 = -2221.97842455 -2222.04927386 -2222.04927386 Force two-norm initial, final = 16.2418 0.000661193 Force max component initial, final = 15.8368 0.000647631 Final line search alpha, max atom move = 1 0.000647631 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2638 | 1.2638 | 1.2638 | 0.0 | 63.25 Neigh | 0.46781 | 0.46781 | 0.46781 | 0.0 | 23.41 Comm | 0.080577 | 0.080577 | 0.080577 | 0.0 | 4.03 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.05 Other | | 0.1847 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 370 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461138 -2221.2658 -2221.2658 1261.0885 -397.85709 269.96483 3911.1578 -2221.2658 0 1461200 -2221.311 -2221.311 -222.47974 -533.45598 -198.70113 64.717875 -2221.311 0 1461300 -2221.3128 -2221.3128 -18.376034 3.6569322 -55.175977 -3.6090559 -2221.3128 0 1461400 -2221.3129 -2221.3129 0.059597667 -1.3904902 1.1911327 0.37815045 -2221.3129 0 1461500 -2221.3129 -2221.3129 0.40919953 0.55621141 0.28241719 0.38896999 -2221.3129 0 1461600 -2221.3129 -2221.3129 -0.023664682 0.1576844 0.11315151 -0.34182995 -2221.3129 0 1461700 -2221.3129 -2221.3129 -0.017743271 0.17418115 0.038464729 -0.26587569 -2221.3129 0 1461800 -2221.3129 -2221.3129 -0.14027532 -0.23711724 -0.0014013634 -0.18230736 -2221.3129 0 1461892 -2221.3129 -2221.3129 -0.0050952251 0.0012691479 -0.0011088839 -0.015445939 -2221.3129 0 Loop time of 1.57976 on 1 procs for 754 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 = -2221.26576418 -2221.31293757 -2221.31293757 Force two-norm initial, final = 13.2593 7.07535e-05 Force max component initial, final = 12.928 5.1055e-05 Final line search alpha, max atom move = 1 5.1055e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0293 | 1.0293 | 1.0293 | 0.0 | 65.15 Neigh | 0.34463 | 0.34463 | 0.34463 | 0.0 | 21.82 Comm | 0.064857 | 0.064857 | 0.064857 | 0.0 | 4.11 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.06 Other | | 0.1399 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 298 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461892 -2220.7248 -2220.7248 941.47114 -327.58653 196.83831 2955.1616 -2220.7248 0 1461900 -2220.7432 -2220.7432 -106.07212 -43.048765 -51.428626 -223.73896 -2220.7432 0 1462000 -2220.7521 -2220.7521 83.804328 127.8897 47.442064 76.081222 -2220.7521 0 1462100 -2220.7523 -2220.7523 -2.5091775 8.1961932 -13.459221 -2.2645048 -2220.7523 0 1462200 -2220.7523 -2220.7523 -5.8427029 -8.0299983 -5.9941932 -3.5039173 -2220.7523 0 1462300 -2220.7523 -2220.7523 -0.2655894 -0.1281738 -0.019641334 -0.64895308 -2220.7523 0 1462400 -2220.7523 -2220.7523 0.34373806 0.181603 0.57528597 0.2743252 -2220.7523 0 1462500 -2220.7523 -2220.7523 0.094211878 0.38842086 0.03314124 -0.13892646 -2220.7523 0 1462600 -2220.7523 -2220.7523 -0.064036164 -0.28801864 0.67481759 -0.57890744 -2220.7523 0 1462698 -2220.7523 -2220.7523 0.021152139 0.034168934 0.004848364 0.024439121 -2220.7523 0 Loop time of 1.69858 on 1 procs for 806 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 = -2220.72477259 -2220.75229325 -2220.75229325 Force two-norm initial, final = 10.0285 0.000299179 Force max component initial, final = 9.77094 0.000113005 Final line search alpha, max atom move = 1 0.000113005 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1042 | 1.1042 | 1.1042 | 0.0 | 65.01 Neigh | 0.37312 | 0.37312 | 0.37312 | 0.0 | 21.97 Comm | 0.068901 | 0.068901 | 0.068901 | 0.0 | 4.06 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.06 Other | | 0.1511 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 298 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462698 -2220.3522 -2220.3522 632.53745 -261.14135 134.6563 2024.0974 -2220.3522 0 1462700 -2220.3529 -2220.3529 -17.442168 91.885712 81.607474 -225.81969 -2220.3529 0 1462800 -2220.3652 -2220.3652 15.949868 -1.7923405 46.663737 2.9782077 -2220.3652 0 1462900 -2220.3653 -2220.3653 0.24965152 -1.3437127 11.928265 -9.8355975 -2220.3653 0 1463000 -2220.3653 -2220.3653 1.2977684 1.4891466 -2.3978216 4.8019801 -2220.3653 0 1463100 -2220.3653 -2220.3653 -0.93144043 -0.74013655 -1.2170695 -0.83711531 -2220.3653 0 1463200 -2220.3653 -2220.3653 0.28047084 0.55523884 -0.28511241 0.57128608 -2220.3653 0 1463224 -2220.3653 -2220.3653 -0.334128 -0.4242575 -0.39654048 -0.18158602 -2220.3653 0 Loop time of 1.23381 on 1 procs for 526 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 = -2220.35216166 -2220.36531312 -2220.36531312 Force two-norm initial, final = 6.88391 0.00201565 Force max component initial, final = 6.69398 0.00140333 Final line search alpha, max atom move = 1 0.00140333 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72938 | 0.72938 | 0.72938 | 0.0 | 59.12 Neigh | 0.35377 | 0.35377 | 0.35377 | 0.0 | 28.67 Comm | 0.052047 | 0.052047 | 0.052047 | 0.0 | 4.22 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.05 Other | | 0.09781 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 294 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463224 -2220.1461 -2220.1461 379.73439 -93.069269 84.336209 1147.9362 -2220.1461 0 1463300 -2220.1501 -2220.1501 -8.3993963 1.0453081 4.2681793 -30.511677 -2220.1501 0 1463400 -2220.1502 -2220.1502 -4.879292 -1.3560892 -1.5248295 -11.756957 -2220.1502 0 1463500 -2220.1502 -2220.1502 -1.100608 -3.7693628 1.7965789 -1.32904 -2220.1502 0 1463600 -2220.1502 -2220.1502 0.19545367 -0.15847162 0.3781239 0.36670872 -2220.1502 0 1463700 -2220.1502 -2220.1502 0.24836702 0.29451631 0.079022921 0.37156183 -2220.1502 0 1463800 -2220.1502 -2220.1502 0.29759653 0.36338497 0.16293343 0.36647119 -2220.1502 0 1463900 -2220.1502 -2220.1502 0.12823175 0.098292846 0.14708629 0.1393161 -2220.1502 0 1464000 -2220.1502 -2220.1502 -0.034589317 -0.038952659 0.0017060157 -0.066521309 -2220.1502 0 1464100 -2220.1502 -2220.1502 -0.078118031 -0.15287481 -0.16739839 0.085919106 -2220.1502 0 1464161 -2220.1502 -2220.1502 0.019018725 0.038438297 -0.0056375988 0.024255477 -2220.1502 0 Loop time of 1.8154 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.14606432 -2220.15024584 -2220.15024584 Force two-norm initial, final = 3.88497 0.000165002 Force max component initial, final = 3.79699 0.000127154 Final line search alpha, max atom move = 1 0.000127154 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2646 | 1.2646 | 1.2646 | 0.0 | 69.66 Neigh | 0.30063 | 0.30063 | 0.30063 | 0.0 | 16.56 Comm | 0.074667 | 0.074667 | 0.074667 | 0.0 | 4.11 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.06 Other | | 0.1741 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 276 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464161 -2220.104 -2220.104 59.901278 -46.378088 10.977685 215.10424 -2220.104 0 1464200 -2220.1042 -2220.1042 -50.266634 -109.30246 -42.777704 1.2802621 -2220.1042 0 1464300 -2220.1042 -2220.1042 8.011998 5.2097553 3.4994295 15.326809 -2220.1042 0 1464400 -2220.1042 -2220.1042 0.070740494 -0.041945865 -0.41892526 0.67309261 -2220.1042 0 1464500 -2220.1042 -2220.1042 0.011467117 0.3941173 -0.030345543 -0.32937041 -2220.1042 0 1464600 -2220.1042 -2220.1042 0.15524858 0.17979962 0.19189017 0.094055952 -2220.1042 0 1464700 -2220.1042 -2220.1042 -0.041252375 -0.034281002 -0.072192763 -0.01728336 -2220.1042 0 1464734 -2220.1042 -2220.1042 -0.11009536 -0.10055409 -0.097451559 -0.13228044 -2220.1042 0 Loop time of 1.12403 on 1 procs for 573 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 = -2220.10402255 -2220.10419894 -2220.10419894 Force two-norm initial, final = 0.743814 0.000643602 Force max component initial, final = 0.71156 0.00043758 Final line search alpha, max atom move = 1 0.00043758 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79337 | 0.79337 | 0.79337 | 0.0 | 70.58 Neigh | 0.17133 | 0.17133 | 0.17133 | 0.0 | 15.24 Comm | 0.052102 | 0.052102 | 0.052102 | 0.0 | 4.64 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.06 Other | | 0.1064 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 140 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464734 -2220.2272 -2220.2272 -177.41684 106.43094 -29.568592 -609.11288 -2220.2272 0 1464800 -2220.2284 -2220.2284 -49.715012 -34.208456 -73.222042 -41.714538 -2220.2284 0 1464900 -2220.2285 -2220.2285 -0.0013143788 -0.964138 0.11658141 0.84361345 -2220.2285 0 1465000 -2220.2285 -2220.2285 0.27714029 0.15825035 0.47298286 0.20018765 -2220.2285 0 1465100 -2220.2285 -2220.2285 0.12893266 0.15066385 0.087946541 0.1481876 -2220.2285 0 1465200 -2220.2285 -2220.2285 0.028295448 -0.0048527205 0.05529592 0.034443143 -2220.2285 0 1465300 -2220.2285 -2220.2285 0.068348919 0.14773975 0.069075281 -0.011768277 -2220.2285 0 1465400 -2220.2285 -2220.2285 0.013780309 0.025323556 0.0045105383 0.011506832 -2220.2285 0 1465500 -2220.2285 -2220.2285 0.093434327 -0.2129712 0.1394753 0.35379888 -2220.2285 0 1465511 -2220.2285 -2220.2285 0.00013991879 0.031463325 -0.13371241 0.10266884 -2220.2285 0 Loop time of 1.61884 on 1 procs for 777 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 = -2220.22718204 -2220.22845177 -2220.22845177 Force two-norm initial, final = 2.08404 0.000577726 Force max component initial, final = 2.01496 0.000442306 Final line search alpha, max atom move = 1 0.000442306 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1468 | 1.1468 | 1.1468 | 0.0 | 70.84 Neigh | 0.2885 | 0.2885 | 0.2885 | 0.0 | 17.82 Comm | 0.062122 | 0.062122 | 0.062122 | 0.0 | 3.84 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.05 Other | | 0.1204 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 158 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465511 -2220.515 -2220.515 -461.34932 174.79374 -97.948691 -1460.893 -2220.515 0 1465600 -2220.5221 -2220.5221 11.727682 13.942348 -2.8127825 24.053481 -2220.5221 0 1465700 -2220.5223 -2220.5223 -1.1596465 -0.28645562 -0.8093908 -2.383093 -2220.5223 0 1465800 -2220.5223 -2220.5223 0.08542961 0.64223774 -0.14348351 -0.2424654 -2220.5223 0 1465900 -2220.5223 -2220.5223 0.013684508 -0.32726251 0.1384974 0.22981864 -2220.5223 0 1466000 -2220.5223 -2220.5223 -0.04123706 -0.026948491 -0.020222793 -0.076539895 -2220.5223 0 1466100 -2220.5223 -2220.5223 -0.11296608 -0.15392745 -0.17964884 -0.0053219478 -2220.5223 0 1466200 -2220.5223 -2220.5223 -0.044236099 -0.038820341 -0.029511582 -0.064376373 -2220.5223 0 1466300 -2220.5223 -2220.5223 0.016229509 -0.03256012 0.068075878 0.013172769 -2220.5223 0 1466338 -2220.5223 -2220.5223 0.010746529 0.017979168 0.0043291045 0.0099313131 -2220.5223 0 Loop time of 1.51506 on 1 procs for 827 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 = -2220.51495992 -2220.52225821 -2220.52225821 Force two-norm initial, final = 4.96265 7.40147e-05 Force max component initial, final = 4.83245 5.94649e-05 Final line search alpha, max atom move = 1 5.94649e-05 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0838 | 1.0838 | 1.0838 | 0.0 | 71.53 Neigh | 0.23563 | 0.23563 | 0.23563 | 0.0 | 15.55 Comm | 0.055254 | 0.055254 | 0.055254 | 0.0 | 3.65 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.06 Other | | 0.1393 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 197 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466338 -2220.9696 -2220.9696 -728.27351 243.04129 -152.96656 -2274.8952 -2220.9696 0 1466400 -2220.9868 -2220.9868 51.319486 179.48362 -476.29641 450.77125 -2220.9868 0 1466500 -2220.9877 -2220.9877 -33.792682 -34.077302 -41.541338 -25.759406 -2220.9877 0 1466600 -2220.9877 -2220.9877 1.1434942 1.6643261 -0.85914135 2.6252977 -2220.9877 0 1466700 -2220.9877 -2220.9877 -0.34866384 -0.38050408 -0.13881569 -0.52667175 -2220.9877 0 1466800 -2220.9877 -2220.9877 0.24176593 0.7999329 0.48495881 -0.55959394 -2220.9877 0 1466900 -2220.9877 -2220.9877 0.037741943 0.1318079 0.52983185 -0.54841392 -2220.9877 0 1467000 -2220.9877 -2220.9877 -0.0092751198 -0.01069494 -0.0072378253 -0.0098925937 -2220.9877 0 1467100 -2220.9877 -2220.9877 0.00036938233 0.00034473745 0.00044573411 0.00031767542 -2220.9877 0 1467137 -2220.9877 -2220.9877 2.09784e-06 -3.9171886e-05 -2.5434093e-05 7.0899499e-05 -2220.9877 0 Loop time of 1.59696 on 1 procs for 799 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 = -2220.96964143 -2220.98770761 -2220.98770761 Force two-norm initial, final = 7.7173 2.83392e-07 Force max component initial, final = 7.52416 2.34499e-07 Final line search alpha, max atom move = 1 2.34499e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0947 | 1.0947 | 1.0947 | 0.0 | 68.55 Neigh | 0.32348 | 0.32348 | 0.32348 | 0.0 | 20.26 Comm | 0.056694 | 0.056694 | 0.056694 | 0.0 | 3.55 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.06 Other | | 0.1211 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 254 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467137 -2221.5944 -2221.5944 -999.48486 305.49502 -222.11481 -3081.8348 -2221.5944 0 1467200 -2221.6269 -2221.6269 24.282188 -99.759466 121.33743 51.268604 -2221.6269 0 1467300 -2221.6279 -2221.6279 3.3132892 6.154239 -5.5339316 9.3195602 -2221.6279 0 1467400 -2221.6279 -2221.6279 -3.2484808 -1.7154687 -13.996081 5.9661075 -2221.6279 0 1467500 -2221.6279 -2221.6279 -0.95586443 -1.1656986 -1.118664 -0.58323072 -2221.6279 0 1467600 -2221.6279 -2221.6279 0.97264871 3.0357645 -3.6518451 3.5340268 -2221.6279 0 1467700 -2221.6279 -2221.6279 0.20016718 -0.12618268 1.5088067 -0.78212251 -2221.6279 0 1467800 -2221.6279 -2221.6279 -0.12057823 -0.1294873 -0.070973685 -0.16127369 -2221.6279 0 1467803 -2221.6279 -2221.6279 -0.02316124 -0.0085583553 0.012324186 -0.073249549 -2221.6279 0 Loop time of 1.49433 on 1 procs for 666 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 = -2221.59442508 -2221.62794919 -2221.62794919 Force two-norm initial, final = 10.4475 0.000330278 Force max component initial, final = 10.1912 0.000242226 Final line search alpha, max atom move = 1 0.000242226 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88484 | 0.88484 | 0.88484 | 0.0 | 59.21 Neigh | 0.4323 | 0.4323 | 0.4323 | 0.0 | 28.93 Comm | 0.069936 | 0.069936 | 0.069936 | 0.0 | 4.68 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.05 Other | | 0.1063 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 404 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467803 -2222.3911 -2222.3911 -1249.9042 356.1456 -272.37647 -3833.4818 -2222.3911 0 1467900 -2222.4432 -2222.4432 -155.54964 -304.97299 -73.053739 -88.622194 -2222.4432 0 1468000 -2222.444 -2222.444 -5.5845593 -15.115004 7.2734998 -8.9121737 -2222.444 0 1468100 -2222.4441 -2222.4441 -1.7276994 0.32361573 -5.0556559 -0.45105807 -2222.4441 0 1468200 -2222.4441 -2222.4441 -0.16163539 -0.05005493 -0.13757874 -0.29727251 -2222.4441 0 1468300 -2222.4441 -2222.4441 -0.013892929 0.0076453834 -0.074722587 0.025398417 -2222.4441 0 1468400 -2222.4441 -2222.4441 -0.046110163 -0.075045778 -0.023432153 -0.039852558 -2222.4441 0 1468500 -2222.4441 -2222.4441 -0.0074517074 -0.0071891445 -0.0003540071 -0.01481197 -2222.4441 0 1468600 -2222.4441 -2222.4441 3.2549426e-05 2.7086239e-05 3.0046681e-05 4.0515358e-05 -2222.4441 0 1468678 -2222.4441 -2222.4441 -7.8364097e-06 -7.9031324e-06 -8.4275702e-06 -7.1785263e-06 -2222.4441 0 Loop time of 1.68 on 1 procs for 875 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 = -2222.39112734 -2222.44414837 -2222.44414837 Force two-norm initial, final = 12.9866 4.50793e-08 Force max component initial, final = 12.6734 2.78533e-08 Final line search alpha, max atom move = 1 2.78533e-08 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.111 | 1.111 | 1.111 | 0.0 | 66.13 Neigh | 0.34646 | 0.34646 | 0.34646 | 0.0 | 20.62 Comm | 0.069047 | 0.069047 | 0.069047 | 0.0 | 4.11 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.06 Other | | 0.1523 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 323 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468678 -2223.3575 -2223.3575 -1455.9852 415.91893 -311.00488 -4472.8698 -2223.3575 0 1468700 -2223.4232 -2223.4232 -295.35544 -77.124686 -1003.0652 194.12352 -2223.4232 0 1468800 -2223.4311 -2223.4311 111.2261 194.02918 169.39081 -29.741697 -2223.4311 0 1468900 -2223.4317 -2223.4317 9.2535435 19.525279 -1.1123444 9.3476963 -2223.4317 0 1469000 -2223.4319 -2223.4319 2.3895143 23.414167 11.030516 -27.27614 -2223.4319 0 1469100 -2223.4319 -2223.4319 -3.0418249 -11.127314 4.2105472 -2.2087078 -2223.4319 0 1469200 -2223.4319 -2223.4319 0.1832604 -0.05786799 0.44438275 0.16326644 -2223.4319 0 1469300 -2223.4319 -2223.4319 0.65512102 1.6112265 -0.15843544 0.51257197 -2223.4319 0 1469400 -2223.4319 -2223.4319 -0.0015042353 0.17739121 -0.35771262 0.1758087 -2223.4319 0 1469500 -2223.4319 -2223.4319 0.079678476 0.071635345 0.29457889 -0.12717881 -2223.4319 0 1469567 -2223.4319 -2223.4319 -0.10961041 -0.21788352 -0.21495838 0.10401066 -2223.4319 0 Loop time of 1.85772 on 1 procs for 889 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 = -2223.35745404 -2223.43191085 -2223.43191085 Force two-norm initial, final = 15.1547 0.00121683 Force max component initial, final = 14.7824 0.000719771 Final line search alpha, max atom move = 1 0.000719771 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1238 | 1.1238 | 1.1238 | 0.0 | 60.49 Neigh | 0.51082 | 0.51082 | 0.51082 | 0.0 | 27.50 Comm | 0.076707 | 0.076707 | 0.076707 | 0.0 | 4.13 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.06 Other | | 0.1451 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 426 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469567 -2224.4773 -2224.4773 -1649.9802 432.9614 -353.54669 -5029.3554 -2224.4773 0 1469600 -2224.5633 -2224.5633 -281.11558 524.82381 -988.42473 -379.74583 -2224.5633 0 1469700 -2224.5726 -2224.5726 20.026577 -12.201094 -88.106381 160.38721 -2224.5726 0 1469800 -2224.5736 -2224.5736 6.144377 -0.87836534 -12.822591 32.134087 -2224.5736 0 1469900 -2224.5736 -2224.5736 -1.6733555 -1.8458926 -0.4132166 -2.7609574 -2224.5736 0 1470000 -2224.5736 -2224.5736 -0.24344336 0.60621206 -0.47349607 -0.86304606 -2224.5736 0 1470100 -2224.5736 -2224.5736 -0.16682505 0.01485647 -0.18911662 -0.32621501 -2224.5736 0 1470200 -2224.5736 -2224.5736 0.018221255 0.13257513 -0.024180557 -0.053730811 -2224.5736 0 1470300 -2224.5736 -2224.5736 -0.4465647 -0.73443175 -0.77943243 0.17417006 -2224.5736 0 1470311 -2224.5736 -2224.5736 0.095808299 0.11472917 0.050043377 0.12265235 -2224.5736 0 Loop time of 2.00863 on 1 procs for 744 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 = -2224.47726913 -2224.57359606 -2224.57359606 Force two-norm initial, final = 17.0308 0.000613028 Force max component initial, final = 16.6153 0.000405215 Final line search alpha, max atom move = 1 0.000405215 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3425 | 1.3425 | 1.3425 | 0.0 | 66.84 Neigh | 0.44525 | 0.44525 | 0.44525 | 0.0 | 22.17 Comm | 0.061486 | 0.061486 | 0.061486 | 0.0 | 3.06 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.04 Other | | 0.1584 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 338 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470311 -2225.7192 -2225.7192 -1786.4447 418.72618 -395.22816 -5382.8322 -2225.7192 0 1470400 -2225.8293 -2225.8293 -15.054936 -10.432323 -4.900316 -29.832168 -2225.8293 0 1470500 -2225.8323 -2225.8323 -5.3202735 5.1705335 -5.4737091 -15.657645 -2225.8323 0 1470600 -2225.8323 -2225.8323 -2.7555365 -2.8808172 -5.9166472 0.53085479 -2225.8323 0 1470700 -2225.8323 -2225.8323 1.1279307 -0.18308082 1.7985169 1.768356 -2225.8323 0 1470800 -2225.8323 -2225.8323 -0.029617765 -0.14284866 0.097924831 -0.04392947 -2225.8323 0 Loop time of 1.62379 on 1 procs for 489 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.71918121 -2225.83232111 -2225.83232111 Force two-norm initial, final = 18.2216 0.0011172 Force max component initial, final = 17.7755 0.000471463 Final line search alpha, max atom move = 1 0.000471463 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84804 | 0.84804 | 0.84804 | 0.0 | 52.23 Neigh | 0.5959 | 0.5959 | 0.5959 | 0.0 | 36.70 Comm | 0.07368 | 0.07368 | 0.07368 | 0.0 | 4.54 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.04 Other | | 0.1055 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 402 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470800 -2227.0145 -2227.0145 -1799.3869 386.86545 -364.16443 -5420.8618 -2227.0145 0 1470900 -2227.1297 -2227.1297 1.2933023 -0.81802175 -55.121657 59.819585 -2227.1297 0 1471000 -2227.1315 -2227.1315 -31.191336 -20.556558 -91.733 18.715549 -2227.1315 0 1471100 -2227.1317 -2227.1317 -6.6695074 -8.6329093 -15.30188 3.9262669 -2227.1317 0 1471200 -2227.1317 -2227.1317 -0.7773753 -0.14762539 -3.2121434 1.0276428 -2227.1317 0 1471300 -2227.1317 -2227.1317 -4.375193 -5.2921374 -1.7470079 -6.0864338 -2227.1317 0 1471400 -2227.1317 -2227.1317 0.65399039 -0.48867396 1.0811183 1.3695268 -2227.1317 0 1471500 -2227.1317 -2227.1317 -0.10370222 -0.17604823 0.10933252 -0.24439094 -2227.1317 0 1471600 -2227.1317 -2227.1317 0.0065365778 0.041787532 -0.02969479 0.0075169911 -2227.1317 0 1471647 -2227.1317 -2227.1317 -0.0006348708 0.00099512392 0.0010113259 -0.0039110623 -2227.1317 0 Loop time of 2.29879 on 1 procs for 847 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 = -2227.01448034 -2227.13169647 -2227.13169647 Force two-norm initial, final = 18.3361 2.37221e-05 Force max component initial, final = 17.8931 1.29104e-05 Final line search alpha, max atom move = 1 1.29104e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2972 | 1.2972 | 1.2972 | 0.0 | 56.43 Neigh | 0.72693 | 0.72693 | 0.72693 | 0.0 | 31.62 Comm | 0.08416 | 0.08416 | 0.08416 | 0.0 | 3.66 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.04 Other | | 0.1894 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 453 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471647 -2228.2439 -2228.2439 -1676.7268 303.10346 -340.31506 -4992.9689 -2228.2439 0 1471700 -2228.3401 -2228.3401 25.920603 -38.459718 62.873916 53.347611 -2228.3401 0 1471800 -2228.3438 -2228.3438 6.3758951 9.7985775 61.740697 -52.411589 -2228.3438 0 1471900 -2228.344 -2228.344 3.6319177 6.7153125 1.6152368 2.565204 -2228.344 0 1472000 -2228.344 -2228.344 0.68170567 11.878103 -4.5479949 -5.2849915 -2228.344 0 1472100 -2228.344 -2228.344 0.45974296 0.88118106 0.12102192 0.3770259 -2228.344 0 1472200 -2228.344 -2228.344 -0.099031448 -0.21114852 0.0018343801 -0.087780203 -2228.344 0 1472300 -2228.344 -2228.344 -0.025045811 -0.060142213 0.041063573 -0.056058792 -2228.344 0 1472400 -2228.344 -2228.344 0.0065382062 -0.00010515816 0.01613993 0.003579847 -2228.344 0 1472500 -2228.344 -2228.344 0.00016818262 -0.00030946586 0.00060847559 0.00020553814 -2228.344 0 1472522 -2228.344 -2228.344 0.00025046868 -0.00050286537 0.0010438928 0.00021037864 -2228.344 0 Loop time of 1.80117 on 1 procs for 875 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 = -2228.24386387 -2228.3439853 -2228.3439853 Force two-norm initial, final = 16.879 5.76485e-06 Force max component initial, final = 16.4735 3.44302e-06 Final line search alpha, max atom move = 1 3.44302e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1944 | 1.1944 | 1.1944 | 0.0 | 66.31 Neigh | 0.41372 | 0.41372 | 0.41372 | 0.0 | 22.97 Comm | 0.067973 | 0.067973 | 0.067973 | 0.0 | 3.77 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.05 Other | | 0.124 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 Neighbor list builds = 410 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472522 -2229.2282 -2229.2282 -1349.4575 136.7128 -246.88518 -3938.2002 -2229.2282 0 1472600 -2229.2876 -2229.2876 32.963588 -6.4755505 106.06623 -0.69991122 -2229.2876 0 1472700 -2229.2891 -2229.2891 -4.730888 -6.2870245 -6.5655672 -1.3400722 -2229.2891 0 1472800 -2229.2892 -2229.2892 3.7440496 19.041902 -8.5104892 0.70073608 -2229.2892 0 1472900 -2229.2892 -2229.2892 -0.3912425 -0.84229898 3.0079558 -3.3393843 -2229.2892 0 1473000 -2229.2892 -2229.2892 -3.0190313 -3.7224436 -6.1286161 0.79396574 -2229.2892 0 1473100 -2229.2892 -2229.2892 0.012820005 0.0053831677 0.024460928 0.0086159196 -2229.2892 0 1473200 -2229.2892 -2229.2892 -0.00011830092 0.00025111199 -1.349388e-05 -0.00059252087 -2229.2892 0 1473300 -2229.2892 -2229.2892 1.4379821e-06 1.94215e-06 2.1899305e-06 1.8186586e-07 -2229.2892 0 1473316 -2229.2892 -2229.2892 -6.8643399e-08 -6.8235055e-08 -4.9771117e-08 -8.7924025e-08 -2229.2892 0 Loop time of 1.51811 on 1 procs for 794 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.22818443 -2229.28918775 -2229.28918775 Force two-norm initial, final = 13.2883 4.92481e-10 Force max component initial, final = 12.9884 2.89997e-10 Final line search alpha, max atom move = 1 2.89997e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93769 | 0.93769 | 0.93769 | 0.0 | 61.77 Neigh | 0.39786 | 0.39786 | 0.39786 | 0.0 | 26.21 Comm | 0.06325 | 0.06325 | 0.06325 | 0.0 | 4.17 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.05 Other | | 0.1183 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 Neighbor list builds = 416 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473316 -2229.7581 -2229.7581 -704.5436 -7.0008455 -62.874865 -2043.7551 -2229.7581 0 1473400 -2229.774 -2229.774 -0.41838394 10.354787 -5.6131422 -5.9967967 -2229.774 0 1473500 -2229.7742 -2229.7742 0.47345837 0.5874368 0.94614082 -0.11320251 -2229.7742 0 1473600 -2229.7743 -2229.7743 -1.3954566 3.5890953 -5.8185365 -1.9569286 -2229.7743 0 1473700 -2229.7743 -2229.7743 -1.3365526 -1.1728088 -2.301792 -0.53505709 -2229.7743 0 1473800 -2229.7743 -2229.7743 0.05294078 -0.0076346599 0.11960509 0.046851908 -2229.7743 0 1473801 -2229.7743 -2229.7743 -0.098222597 -0.087780812 -0.089737727 -0.11714925 -2229.7743 0 Loop time of 0.94114 on 1 procs for 485 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.75805153 -2229.77425284 -2229.77425284 Force two-norm initial, final = 6.88493 0.000699363 Force max component initial, final = 6.73838 0.000386263 Final line search alpha, max atom move = 1 0.000386263 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54418 | 0.54418 | 0.54418 | 0.0 | 57.82 Neigh | 0.28784 | 0.28784 | 0.28784 | 0.0 | 30.58 Comm | 0.041852 | 0.041852 | 0.041852 | 0.0 | 4.45 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.05 Other | | 0.06665 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 Neighbor list builds = 300 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473801 -2229.6856 -2229.6856 136.4022 -161.76795 176.64478 394.32977 -2229.6856 0 1473900 -2229.6862 -2229.6862 9.5640518 13.579156 4.5478626 10.565137 -2229.6862 0 1474000 -2229.6862 -2229.6862 -0.65259038 -1.0010547 -0.22211962 -0.73459677 -2229.6862 0 1474100 -2229.6862 -2229.6862 0.01011934 -0.73969725 0.081446684 0.68860858 -2229.6862 0 1474200 -2229.6862 -2229.6862 -0.12928295 -0.31714479 -0.28074765 0.21004359 -2229.6862 0 1474300 -2229.6862 -2229.6862 -0.22510299 -0.17563023 -0.2439373 -0.25574143 -2229.6862 0 1474332 -2229.6862 -2229.6862 -0.036263297 -0.07974637 -0.026830851 -0.0022126714 -2229.6862 0 Loop time of 0.864671 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.68564095 -2229.68622176 -2229.68622176 Force two-norm initial, final = 1.54389 0.000356649 Force max component initial, final = 1.29994 0.000262905 Final line search alpha, max atom move = 1 0.000262905 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62156 | 0.62156 | 0.62156 | 0.0 | 71.88 Neigh | 0.13139 | 0.13139 | 0.13139 | 0.0 | 15.20 Comm | 0.033742 | 0.033742 | 0.033742 | 0.0 | 3.90 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.06 Other | | 0.07731 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474332 -2229.0318 -2229.0318 938.28403 -396.9398 396.52681 2815.2651 -2229.0318 0 1474400 -2229.0595 -2229.0595 63.988988 156.78447 -98.050365 133.23286 -2229.0595 0 1474500 -2229.0602 -2229.0602 -17.486353 -18.244983 -2.4838728 -31.730204 -2229.0602 0 1474600 -2229.0602 -2229.0602 -0.48202187 3.788551 1.4378977 -6.6725143 -2229.0602 0 1474700 -2229.0602 -2229.0602 -0.0066876991 0.76951384 -0.080271214 -0.70930572 -2229.0602 0 1474800 -2229.0602 -2229.0602 0.0060775772 -0.37749538 0.28739273 0.10833539 -2229.0602 0 1474900 -2229.0602 -2229.0602 0.03409455 0.037521465 -0.0013602477 0.066122433 -2229.0602 0 1474931 -2229.0602 -2229.0602 -0.055397095 0.0019119466 -0.021305895 -0.14679734 -2229.0602 0 Loop time of 1.16896 on 1 procs for 599 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 = -2229.03183861 -2229.06019035 -2229.06019035 Force two-norm initial, final = 9.66126 0.000550812 Force max component initial, final = 9.28097 0.000483915 Final line search alpha, max atom move = 1 0.000483915 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74956 | 0.74956 | 0.74956 | 0.0 | 64.12 Neigh | 0.27256 | 0.27256 | 0.27256 | 0.0 | 23.32 Comm | 0.046216 | 0.046216 | 0.046216 | 0.0 | 3.95 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.06 Other | | 0.09983 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48378 ave 48378 max 48378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48378 Ave neighs/atom = 417.052 Neighbor list builds = 268 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474931 -2227.9836 -2227.9836 1613.7041 -494.16601 561.23293 4774.0452 -2227.9836 0 1475000 -2228.0549 -2228.0549 -30.603622 74.988171 205.0857 -371.88474 -2228.0549 0 1475100 -2228.0587 -2228.0587 0.24615045 3.8219458 6.7271902 -9.8106847 -2228.0587 0 1475200 -2228.059 -2228.059 -6.1977003 6.3309716 -11.65073 -13.273342 -2228.059 0 1475300 -2228.059 -2228.059 -8.5771146 -7.4813458 -4.1486764 -14.101322 -2228.059 0 1475400 -2228.059 -2228.059 -3.6191502 -1.2610064 -5.911445 -3.6849993 -2228.059 0 1475500 -2228.059 -2228.059 -0.2057191 -0.10005452 -0.14559596 -0.37150681 -2228.059 0 1475584 -2228.059 -2228.059 -0.044244667 -0.050993594 -0.046559642 -0.035180765 -2228.059 0 Loop time of 1.27333 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.98357117 -2228.0590398 -2228.0590398 Force two-norm initial, final = 16.2563 0.000292584 Force max component initial, final = 15.7414 0.000168218 Final line search alpha, max atom move = 1 0.000168218 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75903 | 0.75903 | 0.75903 | 0.0 | 59.61 Neigh | 0.36417 | 0.36417 | 0.36417 | 0.0 | 28.60 Comm | 0.053842 | 0.053842 | 0.053842 | 0.0 | 4.23 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.05 Other | | 0.09549 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 380 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475584 -2226.7673 -2226.7673 1963.0904 -546.03437 643.4404 5791.8653 -2226.7673 0 1475600 -2226.859 -2226.859 -1225.1891 1181.6984 -3152.0172 -1705.2485 -2226.859 0 1475700 -2226.8746 -2226.8746 -4.5756401 -4.165945 1.8812959 -11.442271 -2226.8746 0 1475800 -2226.8752 -2226.8752 0.31088536 -6.5455144 -12.149606 19.627776 -2226.8752 0 1475900 -2226.8752 -2226.8752 2.5815465 2.9053028 2.6751422 2.1641945 -2226.8752 0 1476000 -2226.8752 -2226.8752 0.54025962 0.96834876 0.95557648 -0.30314638 -2226.8752 0 1476100 -2226.8752 -2226.8752 1.6026814 1.3226071 2.2910151 1.1944219 -2226.8752 0 1476200 -2226.8752 -2226.8752 0.012631858 0.171318 0.084819811 -0.21824223 -2226.8752 0 1476300 -2226.8752 -2226.8752 -0.017555222 0.11096347 0.10499188 -0.26862102 -2226.8752 0 1476400 -2226.8752 -2226.8752 0.0043870507 -0.010718547 0.018817825 0.0050618739 -2226.8752 0 1476500 -2226.8752 -2226.8752 0.00024970823 0.00047986224 0.00017734421 9.1918242e-05 -2226.8752 0 1476572 -2226.8752 -2226.8752 4.8929638e-05 -0.00010761229 0.00011407695 0.00014032426 -2226.8752 0 Loop time of 1.73766 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.76733441 -2226.87524958 -2226.87524958 Force two-norm initial, final = 19.6943 6.95878e-07 Force max component initial, final = 19.1034 4.62804e-07 Final line search alpha, max atom move = 1 4.62804e-07 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1658 | 1.1658 | 1.1658 | 0.0 | 67.09 Neigh | 0.35353 | 0.35353 | 0.35353 | 0.0 | 20.35 Comm | 0.069886 | 0.069886 | 0.069886 | 0.0 | 4.02 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.06 Other | | 0.1471 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48342 ave 48342 max 48342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48342 Ave neighs/atom = 416.741 Neighbor list builds = 378 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476572 -2225.5511 -2225.5511 1984.7316 -662.02493 619.7195 5996.5001 -2225.5511 0 1476600 -2225.6559 -2225.6559 -876.35217 -1197.6413 -649.69136 -781.72389 -2225.6559 0 1476700 -2225.665 -2225.665 -109.17198 -94.065031 -229.87956 -3.5713521 -2225.665 0 1476800 -2225.6655 -2225.6655 -1.6164961 25.439216 -23.69318 -6.5955243 -2225.6655 0 1476900 -2225.6655 -2225.6655 2.0792289 15.689465 -11.066266 1.6144876 -2225.6655 0 1477000 -2225.6656 -2225.6656 -1.6662214 -3.0470526 -0.91801049 -1.0336011 -2225.6656 0 1477100 -2225.6656 -2225.6656 0.89197883 -0.34598937 1.011729 2.0101969 -2225.6656 0 1477200 -2225.6656 -2225.6656 0.17687153 -0.098861062 0.56424231 0.065233336 -2225.6656 0 1477300 -2225.6656 -2225.6656 -0.016787129 0.0075107199 0.053727779 -0.11159989 -2225.6656 0 1477400 -2225.6656 -2225.6656 -0.0018797608 -0.073514422 0.048299082 0.019576058 -2225.6656 0 1477500 -2225.6656 -2225.6656 -0.016180167 0.001130578 0.017815391 -0.06748647 -2225.6656 0 1477600 -2225.6656 -2225.6656 0.00079931797 0.012018527 -0.014441431 0.0048208575 -2225.6656 0 1477700 -2225.6656 -2225.6656 9.6578044e-05 0.00010004236 0.00010423475 8.5457023e-05 -2225.6656 0 1477800 -2225.6656 -2225.6656 4.697591e-08 -1.7803671e-06 1.924232e-06 -2.9371723e-09 -2225.6656 0 1477821 -2225.6656 -2225.6656 -1.308417e-07 -4.6237846e-07 -7.8569655e-07 8.5554991e-07 -2225.6656 0 Loop time of 2.1542 on 1 procs for 1249 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 = -2225.55105083 -2225.66556041 -2225.66556041 Force two-norm initial, final = 20.4108 4.52208e-09 Force max component initial, final = 19.7861 2.82283e-09 Final line search alpha, max atom move = 1 2.82283e-09 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4723 | 1.4723 | 1.4723 | 0.0 | 68.35 Neigh | 0.40924 | 0.40924 | 0.40924 | 0.0 | 19.00 Comm | 0.086669 | 0.086669 | 0.086669 | 0.0 | 4.02 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Modify | 0.0013361 | 0.0013361 | 0.0013361 | 0.0 | 0.06 Other | | 0.1843 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 408 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477821 -2224.4309 -2224.4309 1920.7747 -593.77139 568.13053 5787.9649 -2224.4309 0 1477900 -2224.5315 -2224.5315 183.10008 211.16394 152.47348 185.66282 -2224.5315 0 1478000 -2224.534 -2224.534 -12.837787 -10.331263 -5.4126379 -22.76946 -2224.534 0 1478100 -2224.5341 -2224.5341 -2.2364819 -1.0218639 -2.9949364 -2.6926456 -2224.5341 0 1478200 -2224.5341 -2224.5341 10.629754 20.408641 0.80695517 10.673666 -2224.5341 0 1478300 -2224.5341 -2224.5341 0.75725922 -0.34004987 0.43850022 2.1733273 -2224.5341 0 1478400 -2224.5341 -2224.5341 0.051215375 -0.18481858 0.027135506 0.3113292 -2224.5341 0 1478483 -2224.5341 -2224.5341 0.026223057 0.073406657 -0.0026693199 0.0079318352 -2224.5341 0 Loop time of 1.35737 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.43087463 -2224.53413086 -2224.53413086 Force two-norm initial, final = 19.6656 0.000389627 Force max component initial, final = 19.1059 0.000242434 Final line search alpha, max atom move = 1 0.000242434 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79065 | 0.79065 | 0.79065 | 0.0 | 58.25 Neigh | 0.40655 | 0.40655 | 0.40655 | 0.0 | 29.95 Comm | 0.05784 | 0.05784 | 0.05784 | 0.0 | 4.26 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.05 Other | | 0.1015 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 411 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478483 -2223.4561 -2223.4561 1677.8912 -560.60554 490.84307 5103.4359 -2223.4561 0 1478500 -2223.5275 -2223.5275 -51.375931 -18.564316 -300.60231 165.03884 -2223.5275 0 1478600 -2223.5373 -2223.5373 -2.2704201 -4.3820214 15.696668 -18.125907 -2223.5373 0 1478700 -2223.5374 -2223.5374 -3.5849365 -3.2071315 -8.3801567 0.83247852 -2223.5374 0 1478800 -2223.5374 -2223.5374 -0.97530102 -3.0866396 0.078372978 0.082363585 -2223.5374 0 1478900 -2223.5374 -2223.5374 -0.3726283 -0.37876943 -0.32869503 -0.41042045 -2223.5374 0 1479000 -2223.5374 -2223.5374 -0.12292726 0.025224972 -0.24906159 -0.14494515 -2223.5374 0 1479100 -2223.5374 -2223.5374 0.098890883 0.035970747 0.091139957 0.16956195 -2223.5374 0 1479200 -2223.5374 -2223.5374 -0.00082585764 -0.018086411 0.03388334 -0.018274502 -2223.5374 0 1479300 -2223.5374 -2223.5374 0.00082067953 0.00029911405 0.0033699889 -0.0012070644 -2223.5374 0 1479400 -2223.5374 -2223.5374 7.6894119e-05 0.00010033917 4.8509448e-05 8.1833738e-05 -2223.5374 0 1479500 -2223.5374 -2223.5374 3.8108216e-06 6.507844e-06 -8.3574985e-06 1.3282119e-05 -2223.5374 0 1479572 -2223.5374 -2223.5374 3.9147713e-08 7.837403e-07 1.2981896e-06 -1.9644868e-06 -2223.5374 0 Loop time of 1.93787 on 1 procs for 1089 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 = -2223.45609699 -2223.53736701 -2223.53736701 Force two-norm initial, final = 17.355 8.3087e-09 Force max component initial, final = 16.8531 6.48718e-09 Final line search alpha, max atom move = 1 6.48718e-09 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3701 | 1.3701 | 1.3701 | 0.0 | 70.70 Neigh | 0.32198 | 0.32198 | 0.32198 | 0.0 | 16.62 Comm | 0.073227 | 0.073227 | 0.073227 | 0.0 | 3.78 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.06 Other | | 0.1712 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 332 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479572 -2222.6451 -2222.6451 1409.5753 -475.80406 400.0464 4304.4835 -2222.6451 0 1479600 -2222.6967 -2222.6967 161.64986 640.86442 271.61885 -427.5337 -2222.6967 0 1479700 -2222.7029 -2222.7029 -168.9355 -175.843 -205.44767 -125.51582 -2222.7029 0 1479800 -2222.7031 -2222.7031 -1.9850564 18.188362 -2.9743374 -21.169194 -2222.7031 0 1479900 -2222.7031 -2222.7031 4.7515353 7.0515815 7.5783953 -0.37537098 -2222.7031 0 1480000 -2222.7031 -2222.7031 1.4372464 -4.523068 5.8042892 3.0305179 -2222.7031 0 1480100 -2222.7031 -2222.7031 -0.022853173 -0.095485422 -0.074934241 0.10186014 -2222.7031 0 1480200 -2222.7031 -2222.7031 0.0099220061 0.035783516 -0.013626645 0.0076091478 -2222.7031 0 1480300 -2222.7031 -2222.7031 -0.016310888 0.046961689 -0.055435476 -0.040458876 -2222.7031 0 1480311 -2222.7031 -2222.7031 0.058476251 0.063874317 0.13292984 -0.021375407 -2222.7031 0 Loop time of 1.37907 on 1 procs for 739 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 = -2222.64511493 -2222.7030742 -2222.7030742 Force two-norm initial, final = 14.6343 0.000498279 Force max component initial, final = 14.22 0.000439261 Final line search alpha, max atom move = 1 0.000439261 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86705 | 0.86705 | 0.86705 | 0.0 | 62.87 Neigh | 0.34538 | 0.34538 | 0.34538 | 0.0 | 25.04 Comm | 0.056653 | 0.056653 | 0.056653 | 0.0 | 4.11 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.06 Other | | 0.109 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 352 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480311 -2222.0056 -2222.0056 1113.8804 -384.34243 314.52501 3411.4588 -2222.0056 0 1480400 -2222.0417 -2222.0417 -108.90778 -142.12645 -90.908231 -93.688666 -2222.0417 0 1480500 -2222.0423 -2222.0423 -8.9870091 3.5970043 -32.867618 2.3095866 -2222.0423 0 1480600 -2222.0424 -2222.0424 -0.59197482 -0.97170951 -0.21081561 -0.59339934 -2222.0424 0 1480700 -2222.0424 -2222.0424 1.3748205 0.49503708 2.1563296 1.4730946 -2222.0424 0 1480800 -2222.0424 -2222.0424 0.07426257 0.0022039992 0.047773901 0.17280981 -2222.0424 0 1480900 -2222.0424 -2222.0424 0.08566862 0.013688016 0.2003401 0.042977746 -2222.0424 0 1480927 -2222.0424 -2222.0424 -0.044562742 -0.039694439 -0.036725236 -0.057268549 -2222.0424 0 Loop time of 1.18211 on 1 procs for 616 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 = -2222.00555838 -2222.0423778 -2222.0423778 Force two-norm initial, final = 11.6008 0.00035017 Force max component initial, final = 11.2734 0.000189246 Final line search alpha, max atom move = 1 0.000189246 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70918 | 0.70918 | 0.70918 | 0.0 | 59.99 Neigh | 0.33252 | 0.33252 | 0.33252 | 0.0 | 28.13 Comm | 0.050572 | 0.050572 | 0.050572 | 0.0 | 4.28 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.06 Other | | 0.08905 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 346 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480927 -2221.5381 -2221.5381 807.58517 -315.87009 224.68969 2513.9359 -2221.5381 0 1481000 -2221.5575 -2221.5575 14.747143 -44.629518 36.36212 52.508827 -2221.5575 0 1481100 -2221.5581 -2221.5581 -10.048062 -0.10699104 -21.367733 -8.6694631 -2221.5581 0 1481200 -2221.5581 -2221.5581 0.09027047 0.51694503 0.51837561 -0.76450924 -2221.5581 0 1481300 -2221.5581 -2221.5581 -0.068760831 -0.079269288 -0.046016822 -0.080996383 -2221.5581 0 1481379 -2221.5581 -2221.5581 0.24137974 0.22212973 0.39602297 0.10598652 -2221.5581 0 Loop time of 1.0724 on 1 procs for 452 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 = -2221.53811616 -2221.55807664 -2221.55807664 Force two-norm initial, final = 8.55724 0.00159396 Force max component initial, final = 8.30964 0.00130925 Final line search alpha, max atom move = 1 0.00130925 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66475 | 0.66475 | 0.66475 | 0.0 | 61.99 Neigh | 0.27978 | 0.27978 | 0.27978 | 0.0 | 26.09 Comm | 0.038043 | 0.038043 | 0.038043 | 0.0 | 3.55 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.04 Other | | 0.08927 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 274 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481379 -2221.2425 -2221.2425 520.78144 -190.93029 152.30869 1600.9659 -2221.2425 0 1481400 -2221.2494 -2221.2494 -21.122116 -56.099103 103.33916 -110.60641 -2221.2494 0 1481500 -2221.2506 -2221.2506 -0.4882022 3.2256735 2.82842 -7.5187001 -2221.2506 0 1481600 -2221.2506 -2221.2506 -6.9071729 -5.683492 -4.0043002 -11.033727 -2221.2506 0 1481700 -2221.2506 -2221.2506 1.1119527 2.8362022 0.037036834 0.46261909 -2221.2506 0 1481800 -2221.2506 -2221.2506 -0.041819266 -0.11729851 -0.014010093 0.0058508066 -2221.2506 0 1481900 -2221.2506 -2221.2506 0.039938451 0.031893886 0.029089558 0.058831909 -2221.2506 0 1482000 -2221.2506 -2221.2506 -0.0026584711 -0.0018739227 -0.02364287 0.017541379 -2221.2506 0 1482100 -2221.2506 -2221.2506 0.00090880934 0.0008869073 0.00036404142 0.0014754793 -2221.2506 0 1482200 -2221.2506 -2221.2506 -0.00020460177 -0.00017505881 -0.00016710224 -0.00027164426 -2221.2506 0 1482285 -2221.2506 -2221.2506 -8.1126529e-06 -1.0725709e-05 -8.747908e-06 -4.8643419e-06 -2221.2506 0 Loop time of 1.65131 on 1 procs for 906 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 = -2221.24247488 -2221.25064065 -2221.25064065 Force two-norm initial, final = 5.44741 4.93256e-08 Force max component initial, final = 5.29289 3.54648e-08 Final line search alpha, max atom move = 1 3.54648e-08 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.15 | 1.15 | 1.15 | 0.0 | 69.64 Neigh | 0.26156 | 0.26156 | 0.26156 | 0.0 | 15.84 Comm | 0.070517 | 0.070517 | 0.070517 | 0.0 | 4.27 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.06 Other | | 0.1681 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 288 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482285 -2221.1161 -2221.1161 240.59448 -45.249215 74.243928 692.78874 -2221.1161 0 1482300 -2221.1173 -2221.1173 -34.692449 36.163073 -98.11304 -42.127378 -2221.1173 0 1482400 -2221.1176 -2221.1176 2.8484037 8.3022466 1.6113453 -1.3683808 -2221.1176 0 1482500 -2221.1177 -2221.1177 -9.9930804 -7.5838709 -10.105899 -12.289472 -2221.1177 0 1482600 -2221.1177 -2221.1177 1.3730113 1.6227388 1.1119633 1.3843316 -2221.1177 0 1482700 -2221.1177 -2221.1177 -0.096651791 -0.12043941 -0.12617935 -0.043336614 -2221.1177 0 1482800 -2221.1177 -2221.1177 -0.0074623593 0.068691348 -0.034955621 -0.056122805 -2221.1177 0 1482806 -2221.1177 -2221.1177 0.015234897 -0.050255261 0.14990246 -0.053942503 -2221.1177 0 Loop time of 1.31782 on 1 procs for 521 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 = -2221.11611607 -2221.11767156 -2221.11767156 Force two-norm initial, final = 2.34882 0.000602343 Force max component initial, final = 2.29069 0.000495676 Final line search alpha, max atom move = 1 0.000495676 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95166 | 0.95166 | 0.95166 | 0.0 | 72.22 Neigh | 0.20894 | 0.20894 | 0.20894 | 0.0 | 15.85 Comm | 0.038553 | 0.038553 | 0.038553 | 0.0 | 2.93 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.04 Other | | 0.118 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 212 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482806 -2221.1588 -2221.1588 -81.364396 4.0955386 -23.192916 -224.99581 -2221.1588 0 1482900 -2221.1589 -2221.1589 -20.445325 -19.551655 -18.429887 -23.354433 -2221.1589 0 1483000 -2221.1589 -2221.1589 0.056652056 0.25102051 0.67988138 -0.76094572 -2221.1589 0 1483100 -2221.1589 -2221.1589 0.12103693 -0.19878309 -0.1933872 0.75528109 -2221.1589 0 1483154 -2221.1589 -2221.1589 0.0055263477 -0.020064516 0.021659696 0.014983863 -2221.1589 0 Loop time of 0.625168 on 1 procs for 348 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.15877529 -2221.15892153 -2221.15892153 Force two-norm initial, final = 0.758894 0.000151009 Force max component initial, final = 0.743987 7.16202e-05 Final line search alpha, max atom move = 1 7.16202e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41306 | 0.41306 | 0.41306 | 0.0 | 66.07 Neigh | 0.13313 | 0.13313 | 0.13313 | 0.0 | 21.29 Comm | 0.025866 | 0.025866 | 0.025866 | 0.0 | 4.14 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.06 Other | | 0.05268 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483154 -2221.3705 -2221.3705 -330.28938 150.42978 -92.423118 -1048.8748 -2221.3705 0 1483200 -2221.374 -2221.374 107.68715 86.28421 144.8336 91.943636 -2221.374 0 1483300 -2221.3742 -2221.3742 -1.426088 -1.8164013 -1.6031425 -0.85872028 -2221.3742 0 1483400 -2221.3742 -2221.3742 -1.0786435 -1.5081588 0.11363357 -1.8414052 -2221.3742 0 1483500 -2221.3742 -2221.3742 0.11991338 0.17193214 -0.43381815 0.62162614 -2221.3742 0 1483600 -2221.3742 -2221.3742 0.028058873 0.017082203 0.053102053 0.013992363 -2221.3742 0 1483673 -2221.3742 -2221.3742 -0.00099579676 -0.0016895715 -0.0010281866 -0.00026963215 -2221.3742 0 Loop time of 0.943108 on 1 procs for 519 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 = -2221.37047016 -2221.37424474 -2221.37424474 Force two-norm initial, final = 3.5794 1.32934e-05 Force max component initial, final = 3.46822 5.58622e-06 Final line search alpha, max atom move = 1 5.58622e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61415 | 0.61415 | 0.61415 | 0.0 | 65.12 Neigh | 0.2111 | 0.2111 | 0.2111 | 0.0 | 22.38 Comm | 0.039039 | 0.039039 | 0.039039 | 0.0 | 4.14 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.06 Other | | 0.07816 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 216 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483673 -2221.7524 -2221.7524 -620.90468 229.33559 -184.71163 -1907.338 -2221.7524 0 1483700 -2221.7633 -2221.7633 -14.24712 -192.46702 -78.529924 228.25559 -2221.7633 0 1483800 -2221.7647 -2221.7647 71.480872 87.264569 49.281965 77.896082 -2221.7647 0 1483900 -2221.7648 -2221.7648 -1.6141347 -5.101372 2.5638342 -2.3048664 -2221.7648 0 1484000 -2221.7648 -2221.7648 0.053444823 2.418274 2.1070797 -4.3650192 -2221.7648 0 1484100 -2221.7649 -2221.7649 5.3270111 4.878917 5.4000355 5.7020808 -2221.7649 0 1484200 -2221.7649 -2221.7649 0.0840927 0.18902718 0.071549489 -0.0082985657 -2221.7649 0 1484300 -2221.7649 -2221.7649 -0.0734145 0.1597875 0.11609364 -0.49612464 -2221.7649 0 1484400 -2221.7649 -2221.7649 -5.6107464e-05 -0.00039901534 -0.00013278742 0.00036348036 -2221.7649 0 1484500 -2221.7649 -2221.7649 8.8505484e-06 -0.00029874184 0.00036160689 -3.6313409e-05 -2221.7649 0 1484600 -2221.7649 -2221.7649 4.5382652e-08 4.7518668e-08 8.0800919e-08 7.8283678e-09 -2221.7649 0 1484670 -2221.7649 -2221.7649 -1.0055036e-09 2.0172917e-08 7.7598846e-08 -1.0078827e-07 -2221.7649 0 Loop time of 2.42781 on 1 procs for 997 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 = -2221.75239379 -2221.76485115 -2221.76485115 Force two-norm initial, final = 6.49173 4.49632e-10 Force max component initial, final = 6.30629 3.3324e-10 Final line search alpha, max atom move = 1 3.3324e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8047 | 1.8047 | 1.8047 | 0.0 | 74.33 Neigh | 0.27216 | 0.27216 | 0.27216 | 0.0 | 11.21 Comm | 0.082167 | 0.082167 | 0.082167 | 0.0 | 3.38 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.05 Other | | 0.2674 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 280 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484670 -2222.3056 -2222.3056 -880.95444 307.60699 -242.9694 -2707.5009 -2222.3056 0 1484700 -2222.3286 -2222.3286 -81.64689 -187.98641 18.914801 -75.869061 -2222.3286 0 1484800 -2222.3313 -2222.3313 -20.014288 59.986539 -75.252745 -44.776658 -2222.3313 0 1484900 -2222.3314 -2222.3314 -0.41989103 0.5462082 0.55457319 -2.3604545 -2222.3314 0 1485000 -2222.3314 -2222.3314 -2.8825039 2.9065866 -6.5407128 -5.0133856 -2222.3314 0 1485100 -2222.3314 -2222.3314 -1.4429874 -2.2309865 -0.037063924 -2.0609117 -2222.3314 0 1485200 -2222.3314 -2222.3314 0.13119892 0.89410417 0.17532413 -0.67583156 -2222.3314 0 1485300 -2222.3314 -2222.3314 -0.015572826 -0.1474501 0.2069114 -0.10617977 -2222.3314 0 1485400 -2222.3314 -2222.3314 0.12080175 0.07522002 0.29664518 -0.0094599412 -2222.3314 0 1485500 -2222.3314 -2222.3314 0.0058432527 0.068902207 -0.030157555 -0.021214894 -2222.3314 0 1485600 -2222.3314 -2222.3314 -0.0033375543 0.0086077531 0.0044496778 -0.023070094 -2222.3314 0 1485613 -2222.3314 -2222.3314 0.0080002765 0.010467419 0.010866447 0.0026669637 -2222.3314 0 Loop time of 2.15434 on 1 procs for 943 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 = -2222.30562686 -2222.331411 -2222.331411 Force two-norm initial, final = 9.20327 5.59712e-05 Force max component initial, final = 8.95048 3.5915e-05 Final line search alpha, max atom move = 1 3.5915e-05 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4029 | 1.4029 | 1.4029 | 0.0 | 65.12 Neigh | 0.48388 | 0.48388 | 0.48388 | 0.0 | 22.46 Comm | 0.082649 | 0.082649 | 0.082649 | 0.0 | 3.84 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.05 Other | | 0.1835 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 388 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485613 -2223.0311 -2223.0311 -1129.7599 363.45681 -314.46373 -3438.2727 -2223.0311 0 1485700 -2223.0728 -2223.0728 -104.80878 -88.94625 34.265725 -259.74582 -2223.0728 0 1485800 -2223.0739 -2223.0739 -18.694766 -37.173695 9.6208444 -28.531449 -2223.0739 0 1485900 -2223.0739 -2223.0739 2.643244 8.4326831 -7.2732105 6.7702595 -2223.0739 0 1486000 -2223.0739 -2223.0739 -8.725696 -4.953939 -6.9080509 -14.315098 -2223.0739 0 1486100 -2223.0739 -2223.0739 0.87152484 5.0075545 -1.5262806 -0.86669943 -2223.0739 0 1486200 -2223.0739 -2223.0739 -0.004348176 0.0013573099 -0.0081916101 -0.0062102277 -2223.0739 0 1486300 -2223.0739 -2223.0739 -0.00016305831 -0.00037700639 -1.4997742e-05 -9.7170798e-05 -2223.0739 0 1486400 -2223.0739 -2223.0739 3.3293986e-07 3.247215e-07 6.203591e-07 5.3738985e-08 -2223.0739 0 1486500 -2223.0739 -2223.0739 -1.8440836e-08 -8.0363547e-08 -1.3672511e-07 1.6176614e-07 -2223.0739 0 1486513 -2223.0739 -2223.0739 -3.1770714e-09 -1.7386848e-09 -1.4462295e-08 6.6697656e-09 -2223.0739 0 Loop time of 2.05678 on 1 procs for 900 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 = -2223.0311344 -2223.07392703 -2223.07392703 Force two-norm initial, final = 11.6821 9.05767e-11 Force max component initial, final = 11.3637 4.77864e-11 Final line search alpha, max atom move = 1 4.77864e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2885 | 1.2885 | 1.2885 | 0.0 | 62.65 Neigh | 0.49573 | 0.49573 | 0.49573 | 0.0 | 24.10 Comm | 0.080557 | 0.080557 | 0.080557 | 0.0 | 3.92 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.06 Other | | 0.1906 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 376 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486513 -2223.924 -2223.924 -1342.3679 449.47437 -375.0039 -4101.5743 -2223.924 0 1486600 -2223.9861 -2223.9861 -14.983015 -28.869199 7.8214057 -23.901253 -2223.9861 0 1486700 -2223.9867 -2223.9867 -2.8830205 -2.5713168 -2.8024078 -3.275337 -2223.9867 0 1486800 -2223.9867 -2223.9867 -16.822995 -7.9992693 -28.111623 -14.358094 -2223.9867 0 1486900 -2223.9867 -2223.9867 -0.78049006 -2.9632245 0.80351516 -0.18176082 -2223.9867 0 1487000 -2223.9867 -2223.9867 0.045289238 0.037245616 0.037668567 0.060953533 -2223.9867 0 1487100 -2223.9867 -2223.9867 0.020215701 -0.0041996431 0.02425644 0.040590308 -2223.9867 0 1487200 -2223.9867 -2223.9867 0.077951992 0.051959478 0.11092723 0.070969263 -2223.9867 0 1487300 -2223.9867 -2223.9867 0.00040165622 0.00044072724 0.00024160339 0.00052263803 -2223.9867 0 1487400 -2223.9867 -2223.9867 -3.8339945e-06 -7.0448971e-06 0.0001900074 -0.00019446449 -2223.9867 0 1487481 -2223.9867 -2223.9867 -5.2267904e-07 -6.1780794e-07 -8.5710308e-07 -9.3126102e-08 -2223.9867 0 Loop time of 2.14815 on 1 procs for 968 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 = -2223.92404731 -2223.98672488 -2223.98672488 Force two-norm initial, final = 13.9428 1.01669e-08 Force max component initial, final = 13.5521 2.83111e-09 Final line search alpha, max atom move = 1 2.83111e-09 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4494 | 1.4494 | 1.4494 | 0.0 | 67.47 Neigh | 0.41767 | 0.41767 | 0.41767 | 0.0 | 19.44 Comm | 0.085973 | 0.085973 | 0.085973 | 0.0 | 4.00 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.06 Other | | 0.1936 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 304 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487481 -2224.9685 -2224.9685 -1525.2461 498.2201 -426.54859 -4647.4097 -2224.9685 0 1487500 -2225.0389 -2225.0389 -14.255213 -74.544759 -44.818247 76.597366 -2225.0389 0 1487600 -2225.0506 -2225.0506 -15.068927 -26.308432 16.773997 -35.672348 -2225.0506 0 1487700 -2225.0509 -2225.0509 -2.0658673 7.6617908 -16.930253 3.0708602 -2225.0509 0 1487800 -2225.0509 -2225.0509 -2.2752582 -3.4023804 0.28871997 -3.7121142 -2225.0509 0 1487900 -2225.0509 -2225.0509 0.46027085 -5.60823 2.7661974 4.2228451 -2225.0509 0 1488000 -2225.0509 -2225.0509 -0.040429089 -0.11403434 0.080607187 -0.08786011 -2225.0509 0 1488100 -2225.0509 -2225.0509 -0.012749303 0.00039315922 -0.028444338 -0.010196729 -2225.0509 0 1488134 -2225.0509 -2225.0509 -0.00080288957 -0.0081069386 0.0062287241 -0.00053045427 -2225.0509 0 Loop time of 1.57189 on 1 procs for 653 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 = -2224.96849686 -2225.05090394 -2225.05090394 Force two-norm initial, final = 15.7963 3.50206e-05 Force max component initial, final = 15.3503 2.67646e-05 Final line search alpha, max atom move = 1 2.67646e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96918 | 0.96918 | 0.96918 | 0.0 | 61.66 Neigh | 0.37503 | 0.37503 | 0.37503 | 0.0 | 23.86 Comm | 0.074023 | 0.074023 | 0.074023 | 0.0 | 4.71 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.05 Other | | 0.1526 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 314 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488134 -2226.1293 -2226.1293 -1685.2431 508.10216 -479.07356 -5084.758 -2226.1293 0 1488200 -2226.2252 -2226.2252 24.780667 159.29542 297.56294 -382.51637 -2226.2252 0 1488300 -2226.2277 -2226.2277 28.813731 52.484576 56.051344 -22.094726 -2226.2277 0 1488400 -2226.228 -2226.228 4.6229373 2.8927057 3.3429827 7.6331235 -2226.228 0 1488500 -2226.228 -2226.228 5.7990803 1.6204172 9.4328911 6.3439325 -2226.228 0 1488600 -2226.228 -2226.228 -0.091124834 0.058597871 -0.57236897 0.2403966 -2226.228 0 1488700 -2226.228 -2226.228 0.30423988 4.1103073 -5.6146529 2.4170653 -2226.228 0 1488800 -2226.228 -2226.228 0.18939177 0.29338752 0.3922468 -0.11745899 -2226.228 0 1488900 -2226.228 -2226.228 -0.06317206 -0.14470953 -0.019687094 -0.025119551 -2226.228 0 1489000 -2226.228 -2226.228 -0.020293153 -0.07151892 0.00097388288 0.0096655793 -2226.228 0 1489064 -2226.228 -2226.228 -0.019709275 -0.011800304 -0.033345546 -0.013981974 -2226.228 0 Loop time of 2.16842 on 1 procs for 930 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 = -2226.12934473 -2226.22799222 -2226.22799222 Force two-norm initial, final = 17.2656 0.000203515 Force max component initial, final = 16.7884 0.000110059 Final line search alpha, max atom move = 1 0.000110059 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.318 | 1.318 | 1.318 | 0.0 | 60.78 Neigh | 0.58703 | 0.58703 | 0.58703 | 0.0 | 27.07 Comm | 0.088226 | 0.088226 | 0.088226 | 0.0 | 4.07 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.05 Other | | 0.1737 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 468 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489064 -2227.3391 -2227.3391 -1720.7463 488.3087 -537.22413 -5113.3233 -2227.3391 0 1489100 -2227.4324 -2227.4324 -17.695832 15.231005 5.5882899 -73.906791 -2227.4324 0 1489200 -2227.4412 -2227.4412 30.019088 -12.702488 94.647128 8.1126236 -2227.4412 0 1489300 -2227.4415 -2227.4415 -6.3510247 -5.1086125 -4.9869676 -8.9574938 -2227.4415 0 1489400 -2227.4415 -2227.4415 0.0076957135 1.7946076 4.2575022 -6.0290227 -2227.4415 0 1489500 -2227.4415 -2227.4415 0.15094633 0.15106452 0.43043087 -0.1286564 -2227.4415 0 1489600 -2227.4415 -2227.4415 -0.24997991 0.16433539 0.22225041 -1.1365255 -2227.4415 0 1489700 -2227.4415 -2227.4415 -0.13401036 -0.28856892 0.049564442 -0.1630266 -2227.4415 0 1489800 -2227.4415 -2227.4415 -0.027381698 -0.037077039 -0.016158251 -0.028909805 -2227.4415 0 1489900 -2227.4415 -2227.4415 0.0063289766 0.0072931371 0.0041127668 0.0075810259 -2227.4415 0 1490000 -2227.4415 -2227.4415 -0.0019557135 -0.0030528556 -0.0013569619 -0.0014573231 -2227.4415 0 1490100 -2227.4415 -2227.4415 0.0011315695 0.0010930718 0.0028639158 -0.00056227892 -2227.4415 0 1490148 -2227.4415 -2227.4415 4.5922464e-07 0.00010274564 -2.6684034e-06 -9.8699558e-05 -2227.4415 0 Loop time of 2.12401 on 1 procs for 1084 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.33906948 -2227.44149076 -2227.44149076 Force two-norm initial, final = 17.3768 1.39503e-06 Force max component initial, final = 16.8758 3.38913e-07 Final line search alpha, max atom move = 1 3.38913e-07 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.463 | 1.463 | 1.463 | 0.0 | 68.88 Neigh | 0.373 | 0.373 | 0.373 | 0.0 | 17.56 Comm | 0.086879 | 0.086879 | 0.086879 | 0.0 | 4.09 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.06 Other | | 0.1995 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 332 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490148 -2228.4769 -2228.4769 -1574.9843 457.98176 -526.94769 -4655.9869 -2228.4769 0 1490200 -2228.5598 -2228.5598 19.299231 101.47424 -47.287278 3.7107361 -2228.5598 0 1490300 -2228.5629 -2228.5629 4.3200302 50.883522 -39.004735 1.0813031 -2228.5629 0 1490400 -2228.5632 -2228.5632 -0.75112994 -1.4318556 -2.629619 1.8080848 -2228.5632 0 1490500 -2228.5632 -2228.5632 -3.2143802 -1.3819047 -3.0280745 -5.2331613 -2228.5632 0 1490600 -2228.5632 -2228.5632 -0.62102676 -0.61118432 -1.0176636 -0.23423233 -2228.5632 0 1490700 -2228.5632 -2228.5632 0.021911523 0.18687088 -0.55743724 0.43630092 -2228.5632 0 1490800 -2228.5632 -2228.5632 -0.28688573 0.029620848 -0.32406615 -0.56621189 -2228.5632 0 1490900 -2228.5632 -2228.5632 0.0751617 0.13688419 -0.070322811 0.15892372 -2228.5632 0 1491000 -2228.5632 -2228.5632 0.0019725068 0.0048208594 -0.00094536671 0.0020420277 -2228.5632 0 1491100 -2228.5632 -2228.5632 0.00084409922 0.00094723457 -0.00047907508 0.0020641382 -2228.5632 0 1491200 -2228.5632 -2228.5632 0.00031632403 -0.00017857106 0.00035855733 0.00076898583 -2228.5632 0 1491300 -2228.5632 -2228.5632 7.0071948e-08 2.1378622e-08 1.0705151e-07 8.1785712e-08 -2228.5632 0 1491329 -2228.5632 -2228.5632 -3.9476112e-08 -3.1444423e-08 1.9518164e-08 -1.0650208e-07 -2228.5632 0 Loop time of 3.05064 on 1 procs for 1181 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 = -2228.47689402 -2228.56317469 -2228.56317469 Force two-norm initial, final = 15.8432 8.23212e-10 Force max component initial, final = 15.3601 3.51375e-10 Final line search alpha, max atom move = 1 3.51375e-10 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0513 | 2.0513 | 2.0513 | 0.0 | 67.24 Neigh | 0.58989 | 0.58989 | 0.58989 | 0.0 | 19.34 Comm | 0.117 | 0.117 | 0.117 | 0.0 | 3.84 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0014763 | 0.0014763 | 0.0014763 | 0.0 | 0.05 Other | | 0.2907 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 460 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491329 -2229.365 -2229.365 -1196.049 381.66618 -445.00077 -3524.8123 -2229.365 0 1491400 -2229.4131 -2229.4131 47.77058 -187.26622 435.45704 -104.87908 -2229.4131 0 1491500 -2229.4146 -2229.4146 -2.0488896 -2.1985378 -0.51666436 -3.4314667 -2229.4146 0 1491600 -2229.4146 -2229.4146 3.4261803 3.1121124 7.7929135 -0.626485 -2229.4146 0 1491700 -2229.4146 -2229.4146 -6.6681002 -7.39351 -6.3413928 -6.2693979 -2229.4146 0 1491800 -2229.4146 -2229.4146 -0.27305223 -0.88454321 1.3950134 -1.3296269 -2229.4146 0 1491900 -2229.4146 -2229.4146 -0.086774433 0.22847022 -0.045296049 -0.44349748 -2229.4146 0 1492000 -2229.4146 -2229.4146 -0.040588979 0.0082681135 0.051962068 -0.18199712 -2229.4146 0 1492100 -2229.4146 -2229.4146 -0.051673679 0.0046096917 -0.2057284 0.046097672 -2229.4146 0 1492171 -2229.4146 -2229.4146 -0.0051336115 0.038670581 -0.014057487 -0.040013928 -2229.4146 0 Loop time of 1.94864 on 1 procs for 842 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 = -2229.36501118 -2229.41462262 -2229.41462262 Force two-norm initial, final = 12.0267 0.000282122 Force max component initial, final = 11.6241 0.000131966 Final line search alpha, max atom move = 1 0.000131966 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.32 | 1.32 | 1.32 | 0.0 | 67.74 Neigh | 0.39195 | 0.39195 | 0.39195 | 0.0 | 20.11 Comm | 0.071168 | 0.071168 | 0.071168 | 0.0 | 3.65 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.05 Other | | 0.1644 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 406 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492171 -2229.7941 -2229.7941 -562.79261 258.39181 -281.89651 -1664.8731 -2229.7941 0 1492200 -2229.8038 -2229.8038 -6.4148686 67.356918 5.0120027 -91.613527 -2229.8038 0 1492300 -2229.8047 -2229.8047 -47.171212 -54.527805 -117.91698 30.931152 -2229.8047 0 1492400 -2229.8048 -2229.8048 0.16988814 0.3708007 0.028786575 0.11007714 -2229.8048 0 1492500 -2229.8048 -2229.8048 -2.1309295 -2.0550799 -3.0161227 -1.321586 -2229.8048 0 1492600 -2229.8048 -2229.8048 0.34478717 0.23340736 -0.17175944 0.97271359 -2229.8048 0 1492700 -2229.8048 -2229.8048 0.088474775 -0.025111204 0.20651722 0.084018311 -2229.8048 0 1492800 -2229.8048 -2229.8048 -0.0061542913 -0.010651826 0.0077706954 -0.015581743 -2229.8048 0 1492900 -2229.8048 -2229.8048 0.032410349 0.017285616 0.068520593 0.011424838 -2229.8048 0 1492982 -2229.8048 -2229.8048 0.0030896615 -0.0030362486 0.0028192085 0.0094860245 -2229.8048 0 Loop time of 1.84569 on 1 procs for 811 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 = -2229.79405769 -2229.80481735 -2229.80481735 Force two-norm initial, final = 5.74605 3.46774e-05 Force max component initial, final = 5.48896 3.12758e-05 Final line search alpha, max atom move = 1 3.12758e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1831 | 1.1831 | 1.1831 | 0.0 | 64.10 Neigh | 0.40348 | 0.40348 | 0.40348 | 0.0 | 21.86 Comm | 0.071162 | 0.071162 | 0.071162 | 0.0 | 3.86 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.05 Other | | 0.1868 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 290 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492982 -2229.6184 -2229.6184 278.39902 104.09001 -61.415117 792.52218 -2229.6184 0 1493000 -2229.6204 -2229.6204 -27.151758 -15.361483 -12.692982 -53.400809 -2229.6204 0 1493100 -2229.6207 -2229.6207 -11.245657 4.8179809 -14.784158 -23.770794 -2229.6207 0 1493200 -2229.6207 -2229.6207 0.097548508 -0.1535303 0.090720994 0.35545483 -2229.6207 0 1493300 -2229.6207 -2229.6207 0.080991055 1.2536559 -0.52082411 -0.48985862 -2229.6207 0 1493400 -2229.6207 -2229.6207 -0.0013738076 -0.0072010783 -0.010524226 0.013603881 -2229.6207 0 1493443 -2229.6207 -2229.6207 0.019116925 -0.092415599 0.089434197 0.060332175 -2229.6207 0 Loop time of 0.983888 on 1 procs for 461 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 = -2229.61844836 -2229.62074534 -2229.62074534 Force two-norm initial, final = 2.69777 0.000514696 Force max component initial, final = 2.61258 0.00030467 Final line search alpha, max atom move = 1 0.00030467 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58523 | 0.58523 | 0.58523 | 0.0 | 59.48 Neigh | 0.25946 | 0.25946 | 0.25946 | 0.0 | 26.37 Comm | 0.066451 | 0.066451 | 0.066451 | 0.0 | 6.75 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.05 Other | | 0.07215 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 230 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493443 -2228.8622 -2228.8622 1138.8622 -54.141339 177.7031 3293.0249 -2228.8622 0 1493500 -2228.8979 -2228.8979 9.7403337 47.121275 62.077171 -79.977445 -2228.8979 0 1493600 -2228.8998 -2228.8998 -15.124868 33.254779 -56.746157 -21.883226 -2228.8998 0 1493700 -2228.8999 -2228.8999 1.5670264 6.4038387 -4.0147359 2.3119765 -2228.8999 0 1493800 -2228.8999 -2228.8999 -0.12540094 -0.58622108 -0.18835493 0.39837318 -2228.8999 0 1493900 -2228.8999 -2228.8999 -0.15466701 -0.22590909 4.0147598 -4.2528518 -2228.8999 0 1494000 -2228.8999 -2228.8999 0.08108692 -0.55010685 1.7478915 -0.95452389 -2228.8999 0 1494100 -2228.8999 -2228.8999 0.18294766 -0.10806663 0.31541714 0.34149246 -2228.8999 0 1494200 -2228.8999 -2228.8999 0.001199916 0.0020687446 0.00080920244 0.00072180108 -2228.8999 0 1494300 -2228.8999 -2228.8999 -2.3476889e-05 -2.1852705e-05 -2.4789336e-05 -2.3788627e-05 -2228.8999 0 1494344 -2228.8999 -2228.8999 -1.3704433e-07 1.2635668e-08 -8.4601377e-08 -3.3916729e-07 -2228.8999 0 Loop time of 1.68197 on 1 procs for 901 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 = -2228.86218178 -2228.89988938 -2228.89988938 Force two-norm initial, final = 11.1038 1.36718e-09 Force max component initial, final = 10.8562 1.11808e-09 Final line search alpha, max atom move = 1 1.11808e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1386 | 1.1386 | 1.1386 | 0.0 | 67.70 Neigh | 0.32465 | 0.32465 | 0.32465 | 0.0 | 19.30 Comm | 0.077231 | 0.077231 | 0.077231 | 0.0 | 4.59 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.06 Other | | 0.1402 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 328 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494344 -2227.7149 -2227.7149 1770.369 -279.76267 357.16804 5233.7016 -2227.7149 0 1494400 -2227.8015 -2227.8015 -154.95208 -266.46625 -30.44392 -167.94608 -2227.8015 0 1494500 -2227.8045 -2227.8045 -60.782579 -170.36307 85.997477 -97.982143 -2227.8045 0 1494600 -2227.8049 -2227.8049 -20.672362 -26.104528 5.8949628 -41.807521 -2227.8049 0 1494700 -2227.805 -2227.805 1.7845585 1.9162337 3.2044586 0.23298337 -2227.805 0 1494800 -2227.805 -2227.805 0.62823146 1.1509384 0.95550368 -0.2217477 -2227.805 0 1494900 -2227.805 -2227.805 0.048681115 0.074547997 0.077107376 -0.0056120275 -2227.805 0 1495000 -2227.805 -2227.805 0.044151387 0.021393766 0.0065335538 0.10452684 -2227.805 0 1495100 -2227.805 -2227.805 -0.083164226 -0.0040183326 -0.21559556 -0.029878788 -2227.805 0 1495200 -2227.805 -2227.805 0.00022282968 0.004411912 0.0051332454 -0.0088766683 -2227.805 0 1495300 -2227.805 -2227.805 -0.00020341133 -0.00038310577 -0.00029948724 7.2359034e-05 -2227.805 0 1495400 -2227.805 -2227.805 1.6757647e-08 -1.0933644e-07 3.2176626e-07 -1.6215688e-07 -2227.805 0 1495483 -2227.805 -2227.805 -1.5252747e-07 -2.0925694e-07 -1.5237932e-07 -9.5946166e-08 -2227.805 0 Loop time of 2.11416 on 1 procs for 1139 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 = -2227.71487216 -2227.80498118 -2227.80498118 Force two-norm initial, final = 17.6811 1.00046e-09 Force max component initial, final = 17.2579 6.90348e-10 Final line search alpha, max atom move = 1 6.90348e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4017 | 1.4017 | 1.4017 | 0.0 | 66.30 Neigh | 0.42545 | 0.42545 | 0.42545 | 0.0 | 20.12 Comm | 0.086131 | 0.086131 | 0.086131 | 0.0 | 4.07 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 0.06 Other | | 0.1994 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 414 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495483 -2226.4058 -2226.4058 2119.4232 -375.50076 448.63139 6285.1389 -2226.4058 0 1495500 -2226.5164 -2226.5164 -268.2866 1176.2051 -992.88374 -988.18111 -2226.5164 0 1495600 -2226.5305 -2226.5305 -72.260135 -136.81974 -17.979308 -61.98136 -2226.5305 0 1495700 -2226.5314 -2226.5314 2.1054398 6.3089031 -4.8698954 4.8773115 -2226.5314 0 1495800 -2226.5314 -2226.5314 -0.87912084 -1.8664279 -1.167354 0.39641946 -2226.5314 0 1495900 -2226.5314 -2226.5314 -0.21398275 0.2649415 -0.25968949 -0.64720026 -2226.5314 0 1496000 -2226.5314 -2226.5314 -0.072310455 -0.11495029 -0.11626113 0.014280056 -2226.5314 0 1496100 -2226.5314 -2226.5314 -0.0069091671 -0.023505484 0.017507509 -0.014729527 -2226.5314 0 1496200 -2226.5314 -2226.5314 0.016697749 0.076228214 -0.10501238 0.078877413 -2226.5314 0 1496300 -2226.5314 -2226.5314 -0.00013773904 5.0573495e-07 -2.0899701e-05 -0.00039282315 -2226.5314 0 1496400 -2226.5314 -2226.5314 -1.807522e-05 -4.0374853e-05 -3.2211486e-05 1.8360679e-05 -2226.5314 0 1496461 -2226.5314 -2226.5314 -2.5796775e-07 -9.6559976e-07 5.372971e-07 -3.456006e-07 -2226.5314 0 Loop time of 2.18685 on 1 procs for 978 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 = -2226.40575559 -2226.53141386 -2226.53141386 Force two-norm initial, final = 21.2455 4.01994e-09 Force max component initial, final = 20.7322 3.18691e-09 Final line search alpha, max atom move = 1 3.18691e-09 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4359 | 1.4359 | 1.4359 | 0.0 | 65.66 Neigh | 0.48785 | 0.48785 | 0.48785 | 0.0 | 22.31 Comm | 0.089851 | 0.089851 | 0.089851 | 0.0 | 4.11 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.05 Other | | 0.1719 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 339 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496461 -2225.1036 -2225.1036 2174.815 -485.68363 475.07693 6535.0517 -2225.1036 0 1496500 -2225.2288 -2225.2288 -110.35307 -288.31655 124.16976 -166.91244 -2225.2288 0 1496600 -2225.2367 -2225.2367 8.9414306 2.109058 19.210401 5.5048328 -2225.2367 0 1496700 -2225.2368 -2225.2368 0.31702902 -1.4762208 -0.32691354 2.7542214 -2225.2368 0 1496800 -2225.2368 -2225.2368 -0.073296146 1.3495796 -1.4066811 -0.16278694 -2225.2368 0 1496900 -2225.2368 -2225.2368 -0.12449256 -0.59944824 0.25956969 -0.033599133 -2225.2368 0 1497000 -2225.2368 -2225.2368 0.017815395 -0.010583568 0.36034343 -0.29631367 -2225.2368 0 1497100 -2225.2368 -2225.2368 0.19641062 0.16767534 0.38501404 0.036542473 -2225.2368 0 1497200 -2225.2368 -2225.2368 -0.0094756985 -0.0089804691 -0.0037215414 -0.015725085 -2225.2368 0 1497300 -2225.2368 -2225.2368 0.00016900456 -0.00077117644 0.00079544524 0.00048274489 -2225.2368 0 1497303 -2225.2368 -2225.2368 0.0053972913 0.0036263924 0.00092905337 0.011636428 -2225.2368 0 Loop time of 1.79559 on 1 procs for 842 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 = -2225.10357638 -2225.23680113 -2225.23680113 Force two-norm initial, final = 22.1135 4.05535e-05 Force max component initial, final = 21.5656 3.83981e-05 Final line search alpha, max atom move = 1 3.83981e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1308 | 1.1308 | 1.1308 | 0.0 | 62.98 Neigh | 0.42773 | 0.42773 | 0.42773 | 0.0 | 23.82 Comm | 0.086504 | 0.086504 | 0.086504 | 0.0 | 4.82 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.06 Other | | 0.1494 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 397 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497303 -2225.8851 -2225.8851 -1007.0795 -211.27744 199.82914 -3009.7901 -2225.8851 0 1497400 -2225.9182 -2225.9182 -79.983177 -31.413613 -141.84206 -66.693863 -2225.9182 0 1497500 -2225.9186 -2225.9186 -1.3789496 -1.9721062 -1.1593178 -1.0054249 -2225.9186 0 1497600 -2225.9186 -2225.9186 16.342986 15.452624 19.61926 13.957074 -2225.9186 0 1497700 -2225.9186 -2225.9186 -0.83470969 1.6686954 -3.4118931 -0.76093135 -2225.9186 0 1497800 -2225.9186 -2225.9186 0.94621634 0.68585893 0.85219474 1.3005953 -2225.9186 0 1497900 -2225.9186 -2225.9186 0.16022092 0.29102251 0.19813682 -0.0084965674 -2225.9186 0 1498000 -2225.9186 -2225.9186 0.025495133 0.14037286 0.10181617 -0.16570363 -2225.9186 0 1498100 -2225.9186 -2225.9186 0.0015940869 -0.01106043 -0.0069546501 0.022797341 -2225.9186 0 1498200 -2225.9186 -2225.9186 -0.10091888 -0.097667824 -0.12301043 -0.082078397 -2225.9186 0 1498300 -2225.9186 -2225.9186 -0.00053028014 3.2718264e-05 -0.00019651687 -0.0014270418 -2225.9186 0 1498400 -2225.9186 -2225.9186 -0.00022396915 0.00014716997 -0.00011730758 -0.00070176985 -2225.9186 0 1498500 -2225.9186 -2225.9186 -3.1564416e-06 -2.4377994e-06 -3.2373605e-06 -3.7941648e-06 -2225.9186 0 1498514 -2225.9186 -2225.9186 -4.4738988e-08 1.1500507e-07 2.7239871e-08 -2.764619e-07 -2225.9186 0 Loop time of 2.30409 on 1 procs for 1211 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 = -2225.8850573 -2225.91860498 -2225.91860498 Force two-norm initial, final = 10.1775 1.11733e-09 Force max component initial, final = 9.93675 9.12755e-10 Final line search alpha, max atom move = 1 9.12755e-10 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5454 | 1.5454 | 1.5454 | 0.0 | 67.07 Neigh | 0.4782 | 0.4782 | 0.4782 | 0.0 | 20.75 Comm | 0.084968 | 0.084968 | 0.084968 | 0.0 | 3.69 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.06 Other | | 0.1939 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 374 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498514 -2224.6121 -2224.6121 1974.9044 -631.99844 546.04941 6010.6623 -2224.6121 0 1498600 -2224.7247 -2224.7247 -384.34345 -254.66208 -942.96952 44.60127 -2224.7247 0 1498700 -2224.7259 -2224.7259 -19.43859 -47.754002 -13.319764 2.7579946 -2224.7259 0 1498800 -2224.7259 -2224.7259 -8.6610757 -4.3376744 -6.3765745 -15.268978 -2224.7259 0 1498900 -2224.7259 -2224.7259 0.3172626 -10.265306 -5.4592098 16.676303 -2224.7259 0 1499000 -2224.7259 -2224.7259 0.63393241 1.8039555 -0.10727586 0.20511762 -2224.7259 0 1499100 -2224.7259 -2224.7259 0.019044744 0.037370455 -0.012726376 0.032490152 -2224.7259 0 1499200 -2224.7259 -2224.7259 -0.019734231 -0.0018949849 0.081129484 -0.13843719 -2224.7259 0 1499300 -2224.7259 -2224.7259 -0.0088840013 -0.0097409177 0.010794552 -0.027705638 -2224.7259 0 1499400 -2224.7259 -2224.7259 -0.00030900214 -0.00039572445 -0.00040799066 -0.00012329131 -2224.7259 0 1499500 -2224.7259 -2224.7259 5.5698042e-06 5.5093697e-06 -1.0062394e-05 2.1262437e-05 -2224.7259 0 1499600 -2224.7259 -2224.7259 -3.2589471e-07 2.7477858e-06 2.995001e-06 -6.7204709e-06 -2224.7259 0 1499680 -2224.7259 -2224.7259 6.6419334e-09 -8.2983875e-09 2.0941927e-08 7.2822611e-09 -2224.7259 0 Loop time of 2.07424 on 1 procs for 1166 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 = -2224.61213776 -2224.72594264 -2224.72594264 Force two-norm initial, final = 20.4241 1.07822e-10 Force max component initial, final = 19.8393 6.9148e-11 Final line search alpha, max atom move = 1 6.9148e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4087 | 1.4087 | 1.4087 | 0.0 | 67.91 Neigh | 0.40243 | 0.40243 | 0.40243 | 0.0 | 19.40 Comm | 0.082109 | 0.082109 | 0.082109 | 0.0 | 3.96 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.06 Other | | 0.1796 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 350 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499680 -2223.5617 -2223.5617 1801.6626 -570.57394 485.74238 5489.8193 -2223.5617 0 1499700 -2223.6442 -2223.6442 -218.94724 -421.9461 -244.13375 9.2381283 -2223.6442 0 1499800 -2223.6544 -2223.6544 -124.94355 -146.16708 -194.79298 -33.870587 -2223.6544 0 1499900 -2223.6554 -2223.6554 3.5646157 2.788368 -7.7116109 15.61709 -2223.6554 0 1500000 -2223.6555 -2223.6555 -0.48676095 0.83762469 -0.71207392 -1.5858336 -2223.6555 0 1500100 -2223.6555 -2223.6555 -0.93615007 -2.1759729 -0.67481058 0.042333256 -2223.6555 0 1500200 -2223.6555 -2223.6555 -0.04351365 -0.741828 0.32005391 0.29123314 -2223.6555 0 1500300 -2223.6555 -2223.6555 0.23092164 0.47970287 0.061292032 0.15177001 -2223.6555 0 1500400 -2223.6555 -2223.6555 -0.048597444 -0.0073363974 -0.059848228 -0.078607706 -2223.6555 0 1500500 -2223.6555 -2223.6555 -0.035839604 -0.13561551 0.016826587 0.011270112 -2223.6555 0 1500600 -2223.6555 -2223.6555 -0.12584697 -0.098866398 -0.1871269 -0.091547624 -2223.6555 0 1500682 -2223.6555 -2223.6555 -0.019949859 -0.028699107 -0.023459509 -0.007690962 -2223.6555 0 Loop time of 1.88502 on 1 procs for 1002 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 = -2223.56172748 -2223.65547969 -2223.65547969 Force two-norm initial, final = 18.6463 0.000128862 Force max component initial, final = 18.1279 9.48115e-05 Final line search alpha, max atom move = 1 9.48115e-05 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.247 | 1.247 | 1.247 | 0.0 | 66.15 Neigh | 0.38648 | 0.38648 | 0.38648 | 0.0 | 20.50 Comm | 0.076815 | 0.076815 | 0.076815 | 0.0 | 4.08 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.06 Other | | 0.1733 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 380 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500682 -2222.6708 -2222.6708 1556.6102 -486.10734 412.71156 4743.2263 -2222.6708 0 1500700 -2222.7311 -2222.7311 30.654682 -146.41367 131.66926 106.70846 -2222.7311 0 1500800 -2222.7405 -2222.7405 112.95372 368.74995 15.292772 -45.181564 -2222.7405 0 1500900 -2222.7407 -2222.7407 -1.4148179 -4.7699745 -0.67274724 1.1982679 -2222.7407 0 1501000 -2222.7407 -2222.7407 4.9098034 5.5070519 1.0024999 8.2198584 -2222.7407 0 1501100 -2222.7407 -2222.7407 0.25893986 0.44354831 0.49284078 -0.15956952 -2222.7407 0 1501200 -2222.7407 -2222.7407 -0.26492301 -0.28068184 -0.1613279 -0.3527593 -2222.7407 0 1501300 -2222.7407 -2222.7407 -0.083796028 0.25276352 -0.45170157 -0.052450038 -2222.7407 0 1501400 -2222.7407 -2222.7407 0.2707487 0.28633608 0.45539663 0.070513384 -2222.7407 0 1501500 -2222.7407 -2222.7407 -9.7689407e-05 -0.00010225156 0.00027832734 -0.000469144 -2222.7407 0 1501600 -2222.7407 -2222.7407 -5.9427586e-05 -0.00015010722 -0.00010979607 8.162053e-05 -2222.7407 0 1501675 -2222.7407 -2222.7407 -6.8539327e-07 -7.8091656e-07 -8.451206e-07 -4.3014265e-07 -2222.7407 0 Loop time of 2.42878 on 1 procs for 993 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 = -2222.67077129 -2222.74067457 -2222.74067457 Force two-norm initial, final = 16.1048 4.11889e-09 Force max component initial, final = 15.6687 2.79262e-09 Final line search alpha, max atom move = 1 2.79262e-09 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8073 | 1.8073 | 1.8073 | 0.0 | 74.41 Neigh | 0.35601 | 0.35601 | 0.35601 | 0.0 | 14.66 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 4.19 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.05 Other | | 0.1622 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 331 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501675 -2221.9503 -2221.9503 1253.5315 -425.7486 322.48889 3863.8541 -2221.9503 0 1501700 -2221.9917 -2221.9917 -55.42074 -78.25285 -49.574401 -38.434967 -2221.9917 0 1501800 -2221.9966 -2221.9966 -56.012043 -104.41148 -215.49853 151.87388 -2221.9966 0 1501900 -2221.9972 -2221.9972 -1.9791203 -2.2446509 -1.54927 -2.14344 -2221.9972 0 1502000 -2221.9972 -2221.9972 -0.27553987 -2.8265142 0.85115376 1.1487409 -2221.9972 0 1502100 -2221.9972 -2221.9972 0.61912626 1.0750503 -0.52343361 1.305762 -2221.9972 0 1502200 -2221.9972 -2221.9972 0.18922386 0.15596063 0.1538221 0.25788885 -2221.9972 0 1502300 -2221.9972 -2221.9972 -0.0809497 0.060813351 -0.3235047 0.019842245 -2221.9972 0 1502400 -2221.9972 -2221.9972 0.043160433 0.059179262 0.075189866 -0.0048878299 -2221.9972 0 1502500 -2221.9972 -2221.9972 0.086178777 0.20737634 0.018109438 0.033050552 -2221.9972 0 1502561 -2221.9972 -2221.9972 0.089336698 0.027758782 0.035912537 0.20433878 -2221.9972 0 Loop time of 2.0089 on 1 procs for 886 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 = -2221.95033468 -2221.99717297 -2221.99717297 Force two-norm initial, final = 13.1262 0.000738023 Force max component initial, final = 12.7682 0.000675236 Final line search alpha, max atom move = 1 0.000675236 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3409 | 1.3409 | 1.3409 | 0.0 | 66.75 Neigh | 0.41631 | 0.41631 | 0.41631 | 0.0 | 20.72 Comm | 0.070793 | 0.070793 | 0.070793 | 0.0 | 3.52 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.05 Other | | 0.1796 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 358 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502561 -2221.4022 -2221.4022 963.31623 -335.4894 248.9844 2976.4537 -2221.4022 0 1502600 -2221.4278 -2221.4278 -95.172657 -162.15375 -269.31427 145.95005 -2221.4278 0 1502700 -2221.4296 -2221.4296 -33.255646 -23.512252 1.4165788 -77.671265 -2221.4296 0 1502800 -2221.4299 -2221.4299 2.4405374 -22.994253 11.810539 18.505326 -2221.4299 0 1502900 -2221.4299 -2221.4299 -7.2855949 -4.1622781 -6.8308071 -10.8637 -2221.4299 0 1503000 -2221.4299 -2221.4299 0.29284333 0.03282661 0.20277188 0.6429315 -2221.4299 0 1503100 -2221.4299 -2221.4299 -0.084699756 0.28760625 -0.30500024 -0.23670528 -2221.4299 0 1503200 -2221.4299 -2221.4299 -0.34839323 0.40750485 -0.31518118 -1.1375034 -2221.4299 0 1503300 -2221.4299 -2221.4299 0.004316114 -0.046796196 -0.10070878 0.16045332 -2221.4299 0 1503400 -2221.4299 -2221.4299 -0.052384569 -0.04657754 -0.07389126 -0.036684908 -2221.4299 0 1503500 -2221.4299 -2221.4299 -0.013892316 -0.014891858 0.012867942 -0.039653032 -2221.4299 0 1503600 -2221.4299 -2221.4299 0.0051928011 0.025024908 0.021633981 -0.031080486 -2221.4299 0 1503644 -2221.4299 -2221.4299 0.0035823715 -0.003590809 -0.011652336 0.02599026 -2221.4299 0 Loop time of 2.1664 on 1 procs for 1083 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 = -2221.40220107 -2221.42990981 -2221.42990981 Force two-norm initial, final = 10.1119 9.62384e-05 Force max component initial, final = 9.83863 8.591e-05 Final line search alpha, max atom move = 1 8.591e-05 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.401 | 1.401 | 1.401 | 0.0 | 64.67 Neigh | 0.47614 | 0.47614 | 0.47614 | 0.0 | 21.98 Comm | 0.085319 | 0.085319 | 0.085319 | 0.0 | 3.94 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.06 Other | | 0.2024 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 412 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503644 -2221.025 -2221.025 652.94577 -258.67451 173.97865 2043.5332 -2221.025 0 1503700 -2221.0378 -2221.0378 -92.53234 -144.88695 -164.63277 31.922695 -2221.0378 0 1503800 -2221.0382 -2221.0382 29.088185 26.927382 26.347057 33.990118 -2221.0382 0 1503900 -2221.0382 -2221.0382 -0.52638012 -2.6690963 0.47797926 0.61197672 -2221.0382 0 1504000 -2221.0382 -2221.0382 -0.4152799 0.70951243 -1.2054439 -0.74990825 -2221.0382 0 1504100 -2221.0382 -2221.0382 0.25448284 0.39758882 0.13393179 0.23192791 -2221.0382 0 1504200 -2221.0382 -2221.0382 0.26519945 0.44809765 0.27285115 0.074649558 -2221.0382 0 1504278 -2221.0382 -2221.0382 0.06239547 0.081056328 0.064394841 0.041735242 -2221.0382 0 Loop time of 1.59458 on 1 procs for 634 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.02495418 -2221.0382231 -2221.0382231 Force two-norm initial, final = 6.95454 0.000479063 Force max component initial, final = 6.75641 0.000268039 Final line search alpha, max atom move = 1 0.000268039 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0084 | 1.0084 | 1.0084 | 0.0 | 63.24 Neigh | 0.36062 | 0.36062 | 0.36062 | 0.0 | 22.62 Comm | 0.05149 | 0.05149 | 0.05149 | 0.0 | 3.23 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.05 Other | | 0.1732 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 260 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504278 -2220.8169 -2220.8169 370.54992 -107.63933 92.688084 1126.601 -2220.8169 0 1504300 -2220.8205 -2220.8205 -86.582367 -230.6578 2.1498167 -31.239113 -2220.8205 0 1504400 -2220.821 -2220.821 -15.09121 -20.311189 -23.166997 -1.7954445 -2220.821 0 1504500 -2220.821 -2220.821 0.20219315 2.7412084 -1.6160623 -0.51856663 -2220.821 0 1504600 -2220.821 -2220.821 -3.3498482 -3.1697345 -5.5181443 -1.3616659 -2220.821 0 1504700 -2220.821 -2220.821 -0.3560275 -0.24138422 -0.38542237 -0.44127591 -2220.821 0 1504800 -2220.821 -2220.821 -0.066566232 -0.0093436302 -0.11544917 -0.0749059 -2220.821 0 1504900 -2220.821 -2220.821 0.0011025993 0.0021984824 0.00087574765 0.00023356786 -2220.821 0 1505000 -2220.821 -2220.821 -0.00055149441 -0.00067246888 -0.00050435303 -0.00047766134 -2220.821 0 1505041 -2220.821 -2220.821 -8.7013467e-07 -9.7093998e-07 -5.7256536e-07 -1.0668987e-06 -2220.821 0 Loop time of 1.29294 on 1 procs for 763 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 = -2220.81689943 -2220.82102131 -2220.82102131 Force two-norm initial, final = 3.82125 2.10676e-08 Force max component initial, final = 3.7254 5.00421e-09 Final line search alpha, max atom move = 1 5.00421e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9442 | 0.9442 | 0.9442 | 0.0 | 73.03 Neigh | 0.18971 | 0.18971 | 0.18971 | 0.0 | 14.67 Comm | 0.048982 | 0.048982 | 0.048982 | 0.0 | 3.79 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.06 Other | | 0.1091 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 192 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505041 -2220.7759 -2220.7759 85.144981 -14.488546 31.46549 238.458 -2220.7759 0 1505100 -2220.7761 -2220.7761 -2.2922967 -3.5803928 -3.1093766 -0.18712078 -2220.7761 0 1505200 -2220.7761 -2220.7761 -0.4184744 0.5010516 -1.6012383 -0.15523653 -2220.7761 0 1505300 -2220.7761 -2220.7761 0.5120185 0.62269993 0.47435561 0.43899998 -2220.7761 0 1505400 -2220.7761 -2220.7761 0.0062639218 0.013363563 -0.006996377 0.012424579 -2220.7761 0 1505500 -2220.7761 -2220.7761 0.011755713 -0.011473523 0.024679695 0.022060968 -2220.7761 0 1505568 -2220.7761 -2220.7761 8.8804138e-05 2.5455369e-05 0.00011269132 0.00012826572 -2220.7761 0 Loop time of 1.06786 on 1 procs for 527 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 = -2220.77594165 -2220.77612615 -2220.77612615 Force two-norm initial, final = 0.810434 1.54673e-06 Force max component initial, final = 0.788595 4.24183e-07 Final line search alpha, max atom move = 1 4.24183e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78881 | 0.78881 | 0.78881 | 0.0 | 73.87 Neigh | 0.11856 | 0.11856 | 0.11856 | 0.0 | 11.10 Comm | 0.043607 | 0.043607 | 0.043607 | 0.0 | 4.08 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.06 Other | | 0.1162 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505568 -2220.9029 -2220.9029 -209.74321 79.168104 -56.710559 -651.68718 -2220.9029 0 1505600 -2220.9041 -2220.9041 -5.5365594 -39.693795 3.6714655 19.412651 -2220.9041 0 1505700 -2220.9043 -2220.9043 -5.4698517 -4.1711255 -6.2080732 -6.0303562 -2220.9043 0 1505800 -2220.9043 -2220.9043 0.56802807 0.76272831 0.009483182 0.93187271 -2220.9043 0 1505900 -2220.9043 -2220.9043 -0.043223348 0.055139914 -0.22113546 0.036325507 -2220.9043 0 1506000 -2220.9043 -2220.9043 0.11514059 0.072045252 0.19171193 0.081664597 -2220.9043 0 1506100 -2220.9043 -2220.9043 -0.020414083 0.050643315 -0.081635476 -0.030250089 -2220.9043 0 1506101 -2220.9043 -2220.9043 -0.10746106 -0.11279286 0.017687453 -0.22727777 -2220.9043 0 Loop time of 1.05144 on 1 procs for 533 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 = -2220.90291323 -2220.90429117 -2220.90429117 Force two-norm initial, final = 2.21545 0.000843912 Force max component initial, final = 2.15521 0.000751638 Final line search alpha, max atom move = 1 0.000751638 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67445 | 0.67445 | 0.67445 | 0.0 | 64.15 Neigh | 0.24148 | 0.24148 | 0.24148 | 0.0 | 22.97 Comm | 0.045699 | 0.045699 | 0.045699 | 0.0 | 4.35 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.06 Other | | 0.08901 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 226 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506101 -2221.1977 -2221.1977 -469.74341 184.66218 -118.86955 -1475.0229 -2221.1977 0 1506200 -2221.205 -2221.205 -70.827719 -94.018013 -102.93488 -15.530264 -2221.205 0 1506300 -2221.2052 -2221.2052 11.791439 14.588434 5.2211959 15.564688 -2221.2052 0 1506400 -2221.2052 -2221.2052 -0.47934189 2.2222752 -2.1910922 -1.4692087 -2221.2052 0 1506500 -2221.2052 -2221.2052 -0.82383352 -0.42700344 -0.37418679 -1.6703103 -2221.2052 0 1506600 -2221.2052 -2221.2052 0.63921542 1.0707147 -0.11337797 0.96030953 -2221.2052 0 1506700 -2221.2052 -2221.2052 -0.15774579 -0.23536491 -0.12944669 -0.10842578 -2221.2052 0 1506800 -2221.2052 -2221.2052 -0.085230404 -0.17455257 -0.0399498 -0.041188844 -2221.2052 0 1506889 -2221.2052 -2221.2052 -0.0012297475 -0.012188751 -0.00039674163 0.0088962499 -2221.2052 0 Loop time of 1.33807 on 1 procs for 788 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.19769414 -2221.2051685 -2221.2051685 Force two-norm initial, final = 5.01836 5.39671e-05 Force max component initial, final = 4.87784 4.03022e-05 Final line search alpha, max atom move = 1 4.03022e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8726 | 0.8726 | 0.8726 | 0.0 | 65.21 Neigh | 0.30277 | 0.30277 | 0.30277 | 0.0 | 22.63 Comm | 0.055228 | 0.055228 | 0.055228 | 0.0 | 4.13 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.06 Other | | 0.1065 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 286 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506889 -2221.6622 -2221.6622 -755.16818 251.86614 -204.63248 -2312.7382 -2221.6622 0 1506900 -2221.6772 -2221.6772 138.85169 161.06396 48.636646 206.85448 -2221.6772 0 1507000 -2221.6806 -2221.6806 41.478469 21.190742 20.551194 82.693471 -2221.6806 0 1507100 -2221.6807 -2221.6807 -43.201578 -3.336391 -61.522243 -64.746098 -2221.6807 0 1507200 -2221.6807 -2221.6807 -2.9063152 -7.9639055 -5.9426429 5.1876028 -2221.6807 0 1507300 -2221.6807 -2221.6807 0.42676719 0.82443038 0.81211104 -0.35623985 -2221.6807 0 1507400 -2221.6807 -2221.6807 -0.1732951 -0.083349513 -0.15064691 -0.28588887 -2221.6807 0 1507500 -2221.6807 -2221.6807 0.0043686518 -0.30639125 -0.020802615 0.34029982 -2221.6807 0 1507600 -2221.6807 -2221.6807 0.095900732 0.090542493 0.15909495 0.038064754 -2221.6807 0 1507700 -2221.6807 -2221.6807 0.061315923 0.19006789 0.11706576 -0.12318588 -2221.6807 0 1507722 -2221.6807 -2221.6807 0.043360879 0.068963986 0.13979672 -0.078678073 -2221.6807 0 Loop time of 1.28909 on 1 procs for 833 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.66218427 -2221.68069893 -2221.68069893 Force two-norm initial, final = 7.85682 0.000822963 Force max component initial, final = 7.6472 0.000462165 Final line search alpha, max atom move = 1 0.000462165 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85413 | 0.85413 | 0.85413 | 0.0 | 66.26 Neigh | 0.28285 | 0.28285 | 0.28285 | 0.0 | 21.94 Comm | 0.053417 | 0.053417 | 0.053417 | 0.0 | 4.14 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.06 Other | | 0.09776 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 328 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507722 -2222.2978 -2222.2978 -1009.8829 323.53555 -257.85833 -3095.326 -2222.2978 0 1507800 -2222.3308 -2222.3308 20.325813 42.166991 7.0170518 11.793397 -2222.3308 0 1507900 -2222.3318 -2222.3318 -7.0164273 -13.595121 -0.90238334 -6.5517776 -2222.3318 0 1508000 -2222.3318 -2222.3318 0.045314299 1.334821 0.52386621 -1.7227443 -2222.3318 0 1508100 -2222.3318 -2222.3318 -2.3367652 -2.7763759 -0.64468304 -3.5892365 -2222.3318 0 1508200 -2222.3318 -2222.3318 0.14470375 0.096701672 0.19652666 0.14088292 -2222.3318 0 1508300 -2222.3318 -2222.3318 0.42119515 -0.56766076 0.45287077 1.3783754 -2222.3318 0 1508400 -2222.3318 -2222.3318 -0.15250124 0.0046876481 -0.15022771 -0.31196368 -2222.3318 0 1508500 -2222.3318 -2222.3318 0.0052956669 0.0065954149 -0.0029444728 0.012236059 -2222.3318 0 1508588 -2222.3318 -2222.3318 0.01999946 -0.0015792711 0.010243488 0.051334162 -2222.3318 0 Loop time of 1.34984 on 1 procs for 866 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 = -2222.29782599 -2222.33184175 -2222.33184175 Force two-norm initial, final = 10.5067 0.000174568 Force max component initial, final = 10.2329 0.000169708 Final line search alpha, max atom move = 1 0.000169708 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89779 | 0.89779 | 0.89779 | 0.0 | 66.51 Neigh | 0.29204 | 0.29204 | 0.29204 | 0.0 | 21.64 Comm | 0.055602 | 0.055602 | 0.055602 | 0.0 | 4.12 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.06 Other | | 0.1034 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 332 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508588 -2223.1057 -2223.1057 -1241.5256 394.88322 -318.9257 -3800.5342 -2223.1057 0 1508600 -2223.1485 -2223.1485 7.9872491 194.84742 123.73508 -294.62075 -2223.1485 0 1508700 -2223.1579 -2223.1579 7.4088948 -82.508824 -87.53805 192.27356 -2223.1579 0 1508800 -2223.1584 -2223.1584 -23.03223 6.3464076 -53.234236 -22.208861 -2223.1584 0 1508900 -2223.1584 -2223.1584 -17.875211 -18.929652 -31.402378 -3.2936038 -2223.1584 0 1509000 -2223.1584 -2223.1584 -0.56350152 -9.6181616 5.3363344 2.5913226 -2223.1584 0 1509100 -2223.1584 -2223.1584 0.9581533 1.7919285 0.133567 0.94896437 -2223.1584 0 1509200 -2223.1584 -2223.1584 0.11224485 0.049445911 0.014159022 0.27312962 -2223.1584 0 1509207 -2223.1584 -2223.1584 -0.037500855 -0.19252928 0.012390208 0.067636504 -2223.1584 0 Loop time of 1.17672 on 1 procs for 619 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 = -2223.10567588 -2223.15842169 -2223.15842169 Force two-norm initial, final = 12.9027 0.000742923 Force max component initial, final = 12.561 0.000636088 Final line search alpha, max atom move = 1 0.000636088 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66234 | 0.66234 | 0.66234 | 0.0 | 56.29 Neigh | 0.38276 | 0.38276 | 0.38276 | 0.0 | 32.53 Comm | 0.052264 | 0.052264 | 0.052264 | 0.0 | 4.44 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.05 Other | | 0.07858 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48375 ave 48375 max 48375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48375 Ave neighs/atom = 417.026 Neighbor list builds = 430 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509207 -2224.0769 -2224.0769 -1448.8926 454.63624 -372.68325 -4428.6308 -2224.0769 0 1509300 -2224.1499 -2224.1499 -21.52494 -57.182754 -21.230931 13.838864 -2224.1499 0 1509400 -2224.1505 -2224.1505 -1.70441 -2.3957765 -0.07318793 -2.6442657 -2224.1505 0 1509500 -2224.1505 -2224.1505 -6.4121489 -10.676836 4.7327346 -13.292345 -2224.1505 0 1509600 -2224.1505 -2224.1505 -2.5091575 -1.6264477 -5.0394978 -0.86152686 -2224.1505 0 1509700 -2224.1505 -2224.1505 -0.014905742 -0.033684173 -0.0059628988 -0.0050701556 -2224.1505 0 1509800 -2224.1505 -2224.1505 -0.066187485 -0.061904195 -0.094470927 -0.042187334 -2224.1505 0 1509872 -2224.1505 -2224.1505 -0.014975025 0.0034495145 -0.016492506 -0.031882085 -2224.1505 0 Loop time of 1.11493 on 1 procs for 665 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.07692807 -2224.15051431 -2224.15051431 Force two-norm initial, final = 15.035 0.000173823 Force max component initial, final = 14.6322 0.000105341 Final line search alpha, max atom move = 1 0.000105341 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7 | 0.7 | 0.7 | 0.0 | 62.78 Neigh | 0.28439 | 0.28439 | 0.28439 | 0.0 | 25.51 Comm | 0.047522 | 0.047522 | 0.047522 | 0.0 | 4.26 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.06 Other | | 0.08225 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 319 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509872 -2225.1911 -2225.1911 -1614.3122 486.86215 -413.639 -4916.1598 -2225.1911 0 1509900 -2225.2735 -2225.2735 -928.05759 -1547.9647 -898.86715 -337.34097 -2225.2735 0 1510000 -2225.2842 -2225.2842 -143.31273 6.2533249 -127.17366 -309.01785 -2225.2842 0 1510100 -2225.2844 -2225.2844 -2.0377363 -3.0958027 -4.2848156 1.2674095 -2225.2844 0 1510200 -2225.2844 -2225.2844 9.98954 12.91394 4.6374465 12.417233 -2225.2844 0 1510300 -2225.2844 -2225.2844 0.12387705 0.31851254 -2.8357216 2.8888402 -2225.2844 0 1510400 -2225.2844 -2225.2844 -0.5413141 0.23142533 -0.99312432 -0.86224331 -2225.2844 0 1510500 -2225.2844 -2225.2844 0.038421015 0.10180934 0.014952356 -0.0014986558 -2225.2844 0 1510550 -2225.2844 -2225.2844 0.038183605 0.048340251 0.014471054 0.051739509 -2225.2844 0 Loop time of 1.27034 on 1 procs for 678 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 = -2225.19108757 -2225.28440952 -2225.28440952 Force two-norm initial, final = 16.6858 0.000290181 Force max component initial, final = 16.237 0.000170891 Final line search alpha, max atom move = 1 0.000170891 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77378 | 0.77378 | 0.77378 | 0.0 | 60.91 Neigh | 0.34241 | 0.34241 | 0.34241 | 0.0 | 26.95 Comm | 0.052724 | 0.052724 | 0.052724 | 0.0 | 4.15 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.05 Other | | 0.1006 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 354 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510550 -2226.4053 -2226.4053 -1713.7391 492.04833 -439.18809 -5194.0775 -2226.4053 0 1510600 -2226.5054 -2226.5054 -22.556293 -11.572524 -15.325932 -40.770422 -2226.5054 0 1510700 -2226.5108 -2226.5108 11.245338 58.00866 -11.980252 -12.292396 -2226.5108 0 1510800 -2226.5111 -2226.5111 -2.6345821 3.7118821 -12.33321 0.717582 -2226.5111 0 1510900 -2226.5111 -2226.5111 -2.2827 -5.3961368 5.3422757 -6.7942388 -2226.5111 0 1511000 -2226.5111 -2226.5111 1.186804 2.0683462 0.85519874 0.636867 -2226.5111 0 1511100 -2226.5111 -2226.5111 -0.16949212 -0.031033022 -0.17571312 -0.30173023 -2226.5111 0 1511200 -2226.5111 -2226.5111 -0.50032591 -1.1944654 -0.18288293 -0.12362934 -2226.5111 0 1511300 -2226.5111 -2226.5111 0.0048673535 -0.0028033434 0.00032921665 0.017076187 -2226.5111 0 1511351 -2226.5111 -2226.5111 -0.0041298998 -0.0082244265 -0.0081669136 0.0040016408 -2226.5111 0 Loop time of 1.32046 on 1 procs for 801 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 = -2226.40531191 -2226.51109847 -2226.51109847 Force two-norm initial, final = 17.6222 7.71431e-05 Force max component initial, final = 17.1478 2.71377e-05 Final line search alpha, max atom move = 1 2.71377e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83195 | 0.83195 | 0.83195 | 0.0 | 63.00 Neigh | 0.33509 | 0.33509 | 0.33509 | 0.0 | 25.38 Comm | 0.056375 | 0.056375 | 0.056375 | 0.0 | 4.27 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.06 Other | | 0.09613 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 386 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511351 -2227.6343 -2227.6343 -1734.3335 436.39487 -510.63405 -5128.7614 -2227.6343 0 1511400 -2227.7316 -2227.7316 202.46924 5.4509014 369.53947 232.41733 -2227.7316 0 1511500 -2227.7382 -2227.7382 -1.5679893 -8.9178044 3.5733166 0.64051996 -2227.7382 0 1511600 -2227.7383 -2227.7383 -16.683608 -11.254368 -35.635635 -3.1608203 -2227.7383 0 1511700 -2227.7383 -2227.7383 -0.63667131 -1.4929249 -0.25438716 -0.16270185 -2227.7383 0 1511800 -2227.7383 -2227.7383 -0.10340618 0.049878426 -0.74302134 0.38292436 -2227.7383 0 1511900 -2227.7383 -2227.7383 -0.60924899 -0.29576033 -0.45370568 -1.078281 -2227.7383 0 1512000 -2227.7383 -2227.7383 -0.11796188 -0.16259091 -0.11379579 -0.077498944 -2227.7383 0 1512019 -2227.7383 -2227.7383 -0.11986287 -0.054379416 -0.066116995 -0.2390922 -2227.7383 0 Loop time of 1.16046 on 1 procs for 668 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.63434618 -2227.73834758 -2227.73834758 Force two-norm initial, final = 17.4067 0.000997239 Force max component initial, final = 16.9251 0.000789061 Final line search alpha, max atom move = 1 0.000789061 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71214 | 0.71214 | 0.71214 | 0.0 | 61.37 Neigh | 0.31341 | 0.31341 | 0.31341 | 0.0 | 27.01 Comm | 0.04985 | 0.04985 | 0.04985 | 0.0 | 4.30 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.08427 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 344 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512019 -2228.7377 -2228.7377 -1517.1096 372.52936 -446.23644 -4477.6218 -2228.7377 0 1512100 -2228.8152 -2228.8152 -169.53154 -78.072208 -1.0472158 -429.4752 -2228.8152 0 1512200 -2228.8175 -2228.8175 -6.0867299 -1.8204132 -1.3217575 -15.118019 -2228.8175 0 1512300 -2228.8176 -2228.8176 -1.7019466 -2.2905487 0.32088246 -3.1361735 -2228.8176 0 1512400 -2228.8176 -2228.8176 -8.6862121 -12.141036 1.8093117 -15.726912 -2228.8176 0 1512500 -2228.8176 -2228.8176 -0.34285868 1.1017002 -0.66796062 -1.4623157 -2228.8176 0 1512600 -2228.8176 -2228.8176 -0.60398705 -0.91854385 -0.36090702 -0.53251028 -2228.8176 0 1512603 -2228.8176 -2228.8176 -0.13905989 -0.074594764 -0.21482596 -0.12775894 -2228.8176 0 Loop time of 1.06493 on 1 procs for 584 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 = -2228.73773935 -2228.81762729 -2228.81762729 Force two-norm initial, final = 15.1958 0.00110841 Force max component initial, final = 14.7702 0.000708445 Final line search alpha, max atom move = 1 0.000708445 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61228 | 0.61228 | 0.61228 | 0.0 | 57.49 Neigh | 0.33246 | 0.33246 | 0.33246 | 0.0 | 31.22 Comm | 0.047376 | 0.047376 | 0.047376 | 0.0 | 4.45 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.05 Other | | 0.07212 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 Neighbor list builds = 380 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512603 -2229.5218 -2229.5218 -1043.0246 277.70307 -322.57308 -3084.2038 -2229.5218 0 1512700 -2229.5588 -2229.5588 8.6290585 0.34534653 22.253167 3.2886622 -2229.5588 0 1512800 -2229.5595 -2229.5595 -0.24289214 -1.1962445 -1.6840084 2.1515765 -2229.5595 0 1512900 -2229.5595 -2229.5595 -8.6195027 -19.376056 2.2472629 -8.7297151 -2229.5595 0 1513000 -2229.5595 -2229.5595 1.633033 -0.99343558 -2.571833 8.4643674 -2229.5595 0 1513100 -2229.5595 -2229.5595 0.25226527 -0.13670969 0.51098863 0.38251686 -2229.5595 0 1513200 -2229.5595 -2229.5595 0.091669638 -0.05457368 0.19074645 0.13883614 -2229.5595 0 1513300 -2229.5595 -2229.5595 0.025523862 -0.13415484 0.12443486 0.086291565 -2229.5595 0 1513400 -2229.5595 -2229.5595 -0.049271721 -0.06856307 -0.020634769 -0.058617324 -2229.5595 0 1513409 -2229.5595 -2229.5595 0.028649607 0.089452201 0.01660176 -0.020105141 -2229.5595 0 Loop time of 1.36053 on 1 procs for 806 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 = -2229.52176441 -2229.5594873 -2229.5594873 Force two-norm initial, final = 10.4805 0.000333497 Force max component initial, final = 10.1702 0.00029487 Final line search alpha, max atom move = 1 0.00029487 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8747 | 0.8747 | 0.8747 | 0.0 | 64.29 Neigh | 0.33163 | 0.33163 | 0.33163 | 0.0 | 24.38 Comm | 0.056334 | 0.056334 | 0.056334 | 0.0 | 4.14 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.05 Other | | 0.09697 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48474 ave 48474 max 48474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48474 Ave neighs/atom = 417.879 Neighbor list builds = 382 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513409 -2229.7836 -2229.7836 -333.71686 119.93916 -138.08986 -982.99987 -2229.7836 0 1513500 -2229.7873 -2229.7873 13.16614 -3.4303759 36.871091 6.0577049 -2229.7873 0 1513600 -2229.7873 -2229.7873 -6.2311129 9.254509 -7.6319485 -20.315899 -2229.7873 0 1513700 -2229.7873 -2229.7873 -0.45983033 0.79507557 -4.5306181 2.3560515 -2229.7873 0 1513800 -2229.7873 -2229.7873 -3.3596857 -4.5593071 -2.2045758 -3.3151741 -2229.7873 0 1513900 -2229.7873 -2229.7873 -0.023343961 -0.059179892 -0.085678766 0.074826775 -2229.7873 0 1514000 -2229.7873 -2229.7873 -0.040684094 0.055380735 -0.075678108 -0.10175491 -2229.7873 0 1514005 -2229.7873 -2229.7873 0.24099594 0.15205805 0.39831206 0.1726177 -2229.7873 0 Loop time of 1.03215 on 1 procs for 596 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 = -2229.78362152 -2229.78732867 -2229.78732867 Force two-norm initial, final = 3.3647 0.00154799 Force max component initial, final = 3.24073 0.00131309 Final line search alpha, max atom move = 1 0.00131309 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63534 | 0.63534 | 0.63534 | 0.0 | 61.56 Neigh | 0.27785 | 0.27785 | 0.27785 | 0.0 | 26.92 Comm | 0.043932 | 0.043932 | 0.043932 | 0.0 | 4.26 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.05 Other | | 0.07434 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48482 ave 48482 max 48482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48482 Ave neighs/atom = 417.948 Neighbor list builds = 314 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514005 -2229.4276 -2229.4276 544.09138 -28.661145 103.20414 1557.7311 -2229.4276 0 1514100 -2229.4362 -2229.4362 -0.71596518 4.3632993 -3.7724665 -2.7387283 -2229.4362 0 1514200 -2229.4363 -2229.4363 2.2115878 -5.933548 4.6589114 7.9094002 -2229.4363 0 1514300 -2229.4363 -2229.4363 1.2361974 -0.013365606 2.1405507 1.5814072 -2229.4363 0 1514400 -2229.4363 -2229.4363 0.17306556 -0.94337405 1.1407467 0.321824 -2229.4363 0 1514500 -2229.4363 -2229.4363 -0.51877163 0.98793567 -1.7187211 -0.82552941 -2229.4363 0 1514600 -2229.4363 -2229.4363 0.10954261 0.12067908 0.1568521 0.051096652 -2229.4363 0 1514630 -2229.4363 -2229.4363 0.041738916 0.0067929228 0.16108735 -0.042663522 -2229.4363 0 Loop time of 1.07977 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.42761067 -2229.4363476 -2229.4363476 Force two-norm initial, final = 5.25594 0.000782606 Force max component initial, final = 5.13514 0.000531081 Final line search alpha, max atom move = 1 0.000531081 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67755 | 0.67755 | 0.67755 | 0.0 | 62.75 Neigh | 0.27446 | 0.27446 | 0.27446 | 0.0 | 25.42 Comm | 0.04573 | 0.04573 | 0.04573 | 0.0 | 4.24 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.06 Other | | 0.08131 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 Neighbor list builds = 294 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514630 -2228.5423 -2228.5423 1300.9341 -272.37804 311.81885 3863.3616 -2228.5423 0 1514700 -2228.593 -2228.593 18.266346 -117.94854 148.11821 24.629363 -2228.593 0 1514800 -2228.5941 -2228.5941 6.1445509 5.3278541 11.361426 1.7443723 -2228.5941 0 1514900 -2228.5941 -2228.5941 1.2809313 -3.5424774 4.0836152 3.301656 -2228.5941 0 1515000 -2228.5941 -2228.5941 -0.95042635 4.1074131 -1.5684691 -5.390223 -2228.5941 0 1515100 -2228.5941 -2228.5941 0.053068513 0.051184446 0.026797884 0.081223209 -2228.5941 0 1515130 -2228.5941 -2228.5941 0.034501965 0.057464901 0.018117703 0.027923291 -2228.5941 0 Loop time of 1.10688 on 1 procs for 500 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 = -2228.54234509 -2228.5941036 -2228.5941036 Force two-norm initial, final = 13.0828 0.000340369 Force max component initial, final = 12.7371 0.000189527 Final line search alpha, max atom move = 1 0.000189527 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65868 | 0.65868 | 0.65868 | 0.0 | 59.51 Neigh | 0.30691 | 0.30691 | 0.30691 | 0.0 | 27.73 Comm | 0.051301 | 0.051301 | 0.051301 | 0.0 | 4.63 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.05 Other | | 0.08929 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 280 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515130 -2227.3464 -2227.3464 1867.5211 -404.39876 448.15263 5558.8093 -2227.3464 0 1515200 -2227.4419 -2227.4419 20.658668 -57.54966 129.59693 -10.07126 -2227.4419 0 1515300 -2227.4461 -2227.4461 -118.58798 -94.940261 -178.46028 -82.36339 -2227.4461 0 1515400 -2227.4465 -2227.4465 7.9249039 25.301401 15.979753 -17.506442 -2227.4465 0 1515500 -2227.4466 -2227.4466 -18.2796 -16.837153 -23.164019 -14.837629 -2227.4466 0 1515600 -2227.4466 -2227.4466 0.57248083 0.52839859 0.87469066 0.31435323 -2227.4466 0 1515700 -2227.4466 -2227.4466 0.98949007 -0.76439887 3.5980969 0.13477224 -2227.4466 0 1515800 -2227.4466 -2227.4466 0.14740773 0.5943779 -0.16537329 0.013218585 -2227.4466 0 1515900 -2227.4466 -2227.4466 -0.019966021 0.0026255495 -0.021341259 -0.041182354 -2227.4466 0 1515970 -2227.4466 -2227.4466 -0.019710121 -0.10137606 -0.076613742 0.11885944 -2227.4466 0 Loop time of 1.36796 on 1 procs for 840 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.34636144 -2227.44656499 -2227.44656499 Force two-norm initial, final = 18.8155 0.000646386 Force max component initial, final = 18.3316 0.000391941 Final line search alpha, max atom move = 1 0.000391941 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88669 | 0.88669 | 0.88669 | 0.0 | 64.82 Neigh | 0.31816 | 0.31816 | 0.31816 | 0.0 | 23.26 Comm | 0.057441 | 0.057441 | 0.057441 | 0.0 | 4.20 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.06 Other | | 0.1047 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 368 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515970 -2226.0547 -2226.0547 2119.9976 -473.68154 534.19086 6299.4834 -2226.0547 0 1516000 -2226.1706 -2226.1706 117.45296 68.540396 152.27619 131.5423 -2226.1706 0 1516100 -2226.1797 -2226.1797 -171.55629 -225.64054 -110.39686 -178.63147 -2226.1797 0 1516200 -2226.18 -2226.18 -22.904803 -15.094011 -28.944065 -24.676334 -2226.18 0 1516300 -2226.18 -2226.18 1.7959358 0.59397832 3.2626634 1.5311657 -2226.18 0 1516400 -2226.18 -2226.18 1.1993822 0.30949063 0.56622602 2.7224301 -2226.18 0 1516500 -2226.18 -2226.18 -0.17778079 -0.20374638 -0.20625068 -0.12334531 -2226.18 0 1516600 -2226.18 -2226.18 0.074227733 0.060029308 -0.039400193 0.20205409 -2226.18 0 1516700 -2226.18 -2226.18 0.036893081 -0.086854183 0.068193458 0.12933997 -2226.18 0 1516800 -2226.18 -2226.18 0.0051109369 0.0027976747 0.0078523779 0.0046827583 -2226.18 0 1516900 -2226.18 -2226.18 -0.00061665572 -0.00036356288 0.00015591182 -0.0016423161 -2226.18 0 1516959 -2226.18 -2226.18 4.3913559e-05 0.00019961194 -0.00015009963 8.2228367e-05 -2226.18 0 Loop time of 1.53299 on 1 procs for 989 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.05465853 -2226.18001296 -2226.18001296 Force two-norm initial, final = 21.3352 8.78516e-07 Force max component initial, final = 20.7819 6.58886e-07 Final line search alpha, max atom move = 1 6.58886e-07 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0265 | 1.0265 | 1.0265 | 0.0 | 66.96 Neigh | 0.32266 | 0.32266 | 0.32266 | 0.0 | 21.05 Comm | 0.063586 | 0.063586 | 0.063586 | 0.0 | 4.15 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.06 Other | | 0.1192 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48338 ave 48338 max 48338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48338 Ave neighs/atom = 416.707 Neighbor list builds = 374 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516959 -2224.8074 -2224.8074 2091.9431 -563.43553 526.21456 6313.0502 -2224.8074 0 1517000 -2224.9234 -2224.9234 -79.63252 -75.503985 -31.747385 -131.64619 -2224.9234 0 1517100 -2224.9314 -2224.9314 -34.636837 -114.90264 -86.628945 97.621075 -2224.9314 0 1517200 -2224.9316 -2224.9316 -3.6932971 -4.5904903 -4.6581019 -1.831299 -2224.9316 0 1517300 -2224.9316 -2224.9316 -5.9673541 -13.862498 -2.4557605 -1.5838039 -2224.9316 0 1517400 -2224.9316 -2224.9316 -0.18412733 -0.50510731 -0.078571481 0.031296783 -2224.9316 0 1517500 -2224.9316 -2224.9316 0.24668671 0.62223113 0.12212695 -0.0042979564 -2224.9316 0 1517527 -2224.9316 -2224.9316 0.084693371 0.10744953 -0.037982395 0.18461298 -2224.9316 0 Loop time of 0.98106 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.80737985 -2224.93160302 -2224.93160302 Force two-norm initial, final = 21.4044 0.000815858 Force max component initial, final = 20.8356 0.000609265 Final line search alpha, max atom move = 1 0.000609265 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5758 | 0.5758 | 0.5758 | 0.0 | 58.69 Neigh | 0.29522 | 0.29522 | 0.29522 | 0.0 | 30.09 Comm | 0.043088 | 0.043088 | 0.043088 | 0.0 | 4.39 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.05 Other | | 0.06631 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 349 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517527 -2223.6812 -2223.6812 1956.6114 -536.72653 468.63834 5937.9225 -2223.6812 0 1517600 -2223.786 -2223.786 -6.4975341 -19.514332 -16.686827 16.708556 -2223.786 0 1517700 -2223.7886 -2223.7886 22.477289 38.047892 10.045398 19.338577 -2223.7886 0 1517800 -2223.7886 -2223.7886 -1.6976922 -5.9890454 5.261288 -4.3653192 -2223.7886 0 1517900 -2223.7887 -2223.7887 3.0611847 6.8007741 0.58018092 1.8025991 -2223.7887 0 1518000 -2223.7887 -2223.7887 1.1764153 2.3414362 3.9926907 -2.8048809 -2223.7887 0 1518100 -2223.7887 -2223.7887 -0.13225241 -0.16979141 -0.12495369 -0.10201214 -2223.7887 0 1518200 -2223.7887 -2223.7887 -0.040675705 0.093820283 -0.019972443 -0.19587495 -2223.7887 0 1518300 -2223.7887 -2223.7887 0.0017220843 -0.0028322239 0.016736008 -0.0087375314 -2223.7887 0 1518400 -2223.7887 -2223.7887 -0.00032828325 -0.00011771632 -0.00035466574 -0.00051246767 -2223.7887 0 1518500 -2223.7887 -2223.7887 -2.0877855e-06 -1.7445191e-05 -8.6549356e-06 1.983677e-05 -2223.7887 0 1518600 -2223.7887 -2223.7887 1.8204109e-07 -2.9826074e-07 6.7922913e-07 1.6515487e-07 -2223.7887 0 1518700 -2223.7887 -2223.7887 4.9474387e-07 8.7857973e-07 5.9206292e-07 1.3588972e-08 -2223.7887 0 1518728 -2223.7887 -2223.7887 -3.0256121e-08 1.3292763e-08 3.3128718e-08 -1.3718984e-07 -2223.7887 0 Loop time of 1.77173 on 1 procs for 1201 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.68117982 -2223.78865499 -2223.78865499 Force two-norm initial, final = 20.1202 5.87274e-10 Force max component initial, final = 19.606 4.52962e-10 Final line search alpha, max atom move = 1 4.52962e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2382 | 1.2382 | 1.2382 | 0.0 | 69.89 Neigh | 0.31807 | 0.31807 | 0.31807 | 0.0 | 17.95 Comm | 0.071697 | 0.071697 | 0.071697 | 0.0 | 4.05 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.06 Other | | 0.1424 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 370 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518728 -2222.712 -2222.712 1696.925 -494.49662 409.17788 5176.0938 -2222.712 0 1518800 -2222.792 -2222.792 -127.35992 -208.10344 -312.05228 138.07598 -2222.792 0 1518900 -2222.7945 -2222.7945 25.710523 52.003611 50.032926 -24.904968 -2222.7945 0 1519000 -2222.7947 -2222.7947 -0.12711772 1.1125852 0.67048366 -2.164422 -2222.7947 0 1519100 -2222.7947 -2222.7947 -2.3356753 -3.2200424 -0.70206836 -3.0849152 -2222.7947 0 1519200 -2222.7947 -2222.7947 -0.10334571 -0.20175564 -0.11218995 0.0039084561 -2222.7947 0 1519300 -2222.7947 -2222.7947 0.019686443 0.13199445 -0.00062001568 -0.072315105 -2222.7947 0 1519400 -2222.7947 -2222.7947 -0.0089175355 0.012005551 0.050777341 -0.089535499 -2222.7947 0 1519500 -2222.7947 -2222.7947 0.066096406 0.0010613276 0.12013395 0.077093939 -2222.7947 0 1519600 -2222.7947 -2222.7947 0.0030569057 -0.011099969 0.0018195293 0.018451157 -2222.7947 0 1519700 -2222.7947 -2222.7947 -0.001725243 -0.0011439467 -0.0018185947 -0.0022131878 -2222.7947 0 1519800 -2222.7947 -2222.7947 -8.1357983e-05 -0.00082848355 -0.00063008483 0.0012144944 -2222.7947 0 1519849 -2222.7947 -2222.7947 3.2502211e-07 5.8635795e-06 5.3931616e-06 -1.0281675e-05 -2222.7947 0 Loop time of 1.62107 on 1 procs for 1121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.71200461 -2222.79472052 -2222.79472052 Force two-norm initial, final = 17.5521 4.4023e-08 Force max component initial, final = 17.0977 3.39619e-08 Final line search alpha, max atom move = 1 3.39619e-08 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1366 | 1.1366 | 1.1366 | 0.0 | 70.11 Neigh | 0.289 | 0.289 | 0.289 | 0.0 | 17.83 Comm | 0.065719 | 0.065719 | 0.065719 | 0.0 | 4.05 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.06 Other | | 0.1286 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 348 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519849 -2221.9113 -2221.9113 1398.6498 -453.97406 332.49672 4317.4267 -2221.9113 0 1519900 -2221.967 -2221.967 30.014073 179.65237 -23.572506 -66.037646 -2221.967 0 1520000 -2221.9692 -2221.9692 -3.4215044 -11.755841 -53.958301 55.449629 -2221.9692 0 1520100 -2221.9693 -2221.9693 -1.90066 -1.3920584 -3.8672388 -0.44268282 -2221.9693 0 1520200 -2221.9693 -2221.9693 -0.99694559 -1.145826 -0.9276466 -0.91736417 -2221.9693 0 1520300 -2221.9693 -2221.9693 -0.054042535 -0.25078467 0.18913363 -0.10047656 -2221.9693 0 1520400 -2221.9693 -2221.9693 -0.00095074192 -0.0046019621 0.0016452606 0.00010447574 -2221.9693 0 1520500 -2221.9693 -2221.9693 -0.037700342 -0.018055563 -0.067322776 -0.027722686 -2221.9693 0 1520600 -2221.9693 -2221.9693 -0.0031672473 -0.007614538 -0.0020327345 0.00014553062 -2221.9693 0 1520700 -2221.9693 -2221.9693 -0.0023859164 0.0011231026 -0.0070794118 -0.00120144 -2221.9693 0 1520800 -2221.9693 -2221.9693 -0.0013870169 -0.0031269876 0.00059317286 -0.001627236 -2221.9693 0 1520900 -2221.9693 -2221.9693 -0.00068855564 -0.000233478 -0.00098789782 -0.0008442911 -2221.9693 0 1521000 -2221.9693 -2221.9693 -0.00034398344 -0.0010013115 0.0021529137 -0.0021835526 -2221.9693 0 1521100 -2221.9693 -2221.9693 -4.3346343e-05 -0.00011246927 3.233163e-05 -4.9901385e-05 -2221.9693 0 1521200 -2221.9693 -2221.9693 0.00011730644 0.00031518002 0.00023390071 -0.00019716142 -2221.9693 0 1521290 -2221.9693 -2221.9693 -1.164899e-05 -1.2946542e-05 -1.0011367e-05 -1.198906e-05 -2221.9693 0 Loop time of 2.02619 on 1 procs for 1441 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 = -2221.91127891 -2221.9693001 -2221.9693001 Force two-norm initial, final = 14.6524 8.53249e-08 Force max component initial, final = 14.2668 4.27972e-08 Final line search alpha, max atom move = 1 4.27972e-08 Iterations, force evaluations = 1441 2882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4925 | 1.4925 | 1.4925 | 0.0 | 73.66 Neigh | 0.28358 | 0.28358 | 0.28358 | 0.0 | 14.00 Comm | 0.078467 | 0.078467 | 0.078467 | 0.0 | 3.87 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 0.06 Other | | 0.1701 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 342 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521290 -2221.2832 -2221.2832 1097.1232 -367.369 253.66399 3405.0747 -2221.2832 0 1521300 -2221.31 -2221.31 -1007.2391 -1416.1715 -2109.2912 503.74544 -2221.31 0 1521400 -2221.3194 -2221.3194 12.293179 4.3795663 19.75056 12.74941 -2221.3194 0 1521500 -2221.3196 -2221.3196 0.40179758 4.6122391 -0.50315708 -2.9036893 -2221.3196 0 1521600 -2221.3196 -2221.3196 8.5988959 -16.354947 22.734176 19.417458 -2221.3196 0 1521700 -2221.3196 -2221.3196 -0.58887963 -0.065315465 -0.65601018 -1.0453132 -2221.3196 0 1521800 -2221.3196 -2221.3196 -3.3111074 -5.5079082 -12.252143 7.826729 -2221.3196 0 1521900 -2221.3196 -2221.3196 -0.0027490996 -0.001463825 -0.0079065281 0.0011230543 -2221.3196 0 1522000 -2221.3196 -2221.3196 0.00011244467 0.0001127938 0.00011443263 0.00011010756 -2221.3196 0 1522100 -2221.3196 -2221.3196 7.5480432e-08 4.2253869e-07 -5.6988058e-07 3.7378318e-07 -2221.3196 0 1522120 -2221.3196 -2221.3196 -1.1117435e-08 2.0452649e-08 -7.5092347e-08 2.1287394e-08 -2221.3196 0 Loop time of 1.30972 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.28320112 -2221.31962823 -2221.31962823 Force two-norm initial, final = 11.5576 5.80845e-10 Force max component initial, final = 11.2556 2.48278e-10 Final line search alpha, max atom move = 1 2.48278e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84953 | 0.84953 | 0.84953 | 0.0 | 64.86 Neigh | 0.30645 | 0.30645 | 0.30645 | 0.0 | 23.40 Comm | 0.054982 | 0.054982 | 0.054982 | 0.0 | 4.20 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.06 Other | | 0.09779 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 360 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522120 -2220.8255 -2220.8255 785.44246 -299.28698 181.93013 2473.6842 -2220.8255 0 1522200 -2220.8446 -2220.8446 -4.6269563 216.13459 -109.57439 -120.44106 -2220.8446 0 1522300 -2220.845 -2220.845 1.884951 2.0440821 2.5011017 1.1096691 -2220.845 0 1522400 -2220.845 -2220.845 -1.1826544 -0.2542326 -0.98323275 -2.3104979 -2220.845 0 1522500 -2220.845 -2220.845 0.7116932 -2.1378843 2.2026217 2.0703423 -2220.845 0 1522600 -2220.845 -2220.845 0.3979641 -0.12994054 0.58212504 0.74170779 -2220.845 0 1522700 -2220.845 -2220.845 0.17672663 0.38435939 0.06401705 0.081803464 -2220.845 0 1522771 -2220.845 -2220.845 0.02486339 0.026004914 0.016522404 0.032062852 -2220.845 0 Loop time of 1.08308 on 1 procs for 651 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.82545217 -2220.84497309 -2220.84497309 Force two-norm initial, final = 8.40848 0.000209212 Force max component initial, final = 8.17895 0.000106012 Final line search alpha, max atom move = 1 0.000106012 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6865 | 0.6865 | 0.6865 | 0.0 | 63.38 Neigh | 0.27031 | 0.27031 | 0.27031 | 0.0 | 24.96 Comm | 0.044747 | 0.044747 | 0.044747 | 0.0 | 4.13 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.05 Other | | 0.08082 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 320 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522771 -2220.5365 -2220.5365 511.75816 -179.59535 127.1248 1587.745 -2220.5365 0 1522800 -2220.5438 -2220.5438 -22.099535 -103.33367 90.515815 -53.480753 -2220.5438 0 1522900 -2220.5444 -2220.5444 3.6339598 5.4326197 -3.9988528 9.4681126 -2220.5444 0 1523000 -2220.5445 -2220.5445 -1.6869844 2.0579391 -1.8680472 -5.2508452 -2220.5445 0 1523100 -2220.5445 -2220.5445 -1.7868078 -1.6210043 -1.6803661 -2.0590529 -2220.5445 0 1523200 -2220.5445 -2220.5445 0.12916656 -0.096019914 0.57823816 -0.094718562 -2220.5445 0 1523300 -2220.5445 -2220.5445 -0.081104132 -0.12812437 0.061971574 -0.1771596 -2220.5445 0 1523400 -2220.5445 -2220.5445 -0.20332024 -0.39682552 -0.4364188 0.22328359 -2220.5445 0 1523500 -2220.5445 -2220.5445 -0.28294651 -0.61255825 -0.11962495 -0.11665632 -2220.5445 0 1523561 -2220.5445 -2220.5445 0.14803604 0.31091164 0.23152808 -0.098331613 -2220.5445 0 Loop time of 1.2119 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.53653247 -2220.54451904 -2220.54451904 Force two-norm initial, final = 5.3922 0.00137149 Force max component initial, final = 5.25069 0.00102833 Final line search alpha, max atom move = 1 0.00102833 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81589 | 0.81589 | 0.81589 | 0.0 | 67.32 Neigh | 0.25169 | 0.25169 | 0.25169 | 0.0 | 20.77 Comm | 0.04887 | 0.04887 | 0.04887 | 0.0 | 4.03 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.06 Other | | 0.09454 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 286 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523561 -2220.4142 -2220.4142 224.20836 -52.387889 51.006775 674.0062 -2220.4142 0 1523600 -2220.4155 -2220.4155 -6.9395207 -45.989395 35.309723 -10.138891 -2220.4155 0 1523700 -2220.4156 -2220.4156 7.5054898 27.145436 -13.045449 8.416482 -2220.4156 0 1523800 -2220.4156 -2220.4156 0.27030962 -0.10466733 0.53896913 0.37662704 -2220.4156 0 1523900 -2220.4156 -2220.4156 -0.12092367 0.37923419 -0.013264622 -0.72874057 -2220.4156 0 1524000 -2220.4156 -2220.4156 -0.026197523 -0.040332226 0.0036252177 -0.04188556 -2220.4156 0 1524100 -2220.4156 -2220.4156 0.043718545 0.0029085819 0.098169843 0.030077211 -2220.4156 0 1524114 -2220.4156 -2220.4156 -0.031739275 -0.011161675 -0.0025745824 -0.081481568 -2220.4156 0 Loop time of 0.829836 on 1 procs for 553 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 = -2220.41416028 -2220.41563644 -2220.41563644 Force two-norm initial, final = 2.2815 0.000318545 Force max component initial, final = 2.22923 0.000269495 Final line search alpha, max atom move = 1 0.000269495 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57248 | 0.57248 | 0.57248 | 0.0 | 68.99 Neigh | 0.1573 | 0.1573 | 0.1573 | 0.0 | 18.96 Comm | 0.03306 | 0.03306 | 0.03306 | 0.0 | 3.98 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.06 Other | | 0.06641 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 184 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524114 -2220.4576 -2220.4576 -72.41725 16.776022 -8.4937551 -225.53402 -2220.4576 0 1524200 -2220.4577 -2220.4577 -3.4726275 -0.69186705 -4.2446476 -5.4813679 -2220.4577 0 1524300 -2220.4578 -2220.4578 0.59924821 1.2449381 0.22628161 0.32652488 -2220.4578 0 1524400 -2220.4578 -2220.4578 -0.097199509 -0.13872601 -0.018023986 -0.13484853 -2220.4578 0 1524500 -2220.4578 -2220.4578 0.0039429662 0.058498361 -0.004050713 -0.042618749 -2220.4578 0 1524600 -2220.4578 -2220.4578 -0.0013915346 -0.0012615201 0.00084048899 -0.0037535729 -2220.4578 0 1524700 -2220.4578 -2220.4578 -3.6523916e-05 -4.6759276e-05 -1.0073452e-05 -5.2739019e-05 -2220.4578 0 1524714 -2220.4578 -2220.4578 1.4527717e-07 6.1470783e-05 -7.3157088e-05 1.2122137e-05 -2220.4578 0 Loop time of 0.833049 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.45760033 -2220.45775155 -2220.45775155 Force two-norm initial, final = 0.759894 3.20813e-07 Force max component initial, final = 0.745979 2.41971e-07 Final line search alpha, max atom move = 1 2.41971e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60832 | 0.60832 | 0.60832 | 0.0 | 73.02 Neigh | 0.12253 | 0.12253 | 0.12253 | 0.0 | 14.71 Comm | 0.032816 | 0.032816 | 0.032816 | 0.0 | 3.94 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.06 Other | | 0.06872 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 146 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524714 -2220.6672 -2220.6672 -328.87316 144.22003 -77.379115 -1053.4604 -2220.6672 0 1524800 -2220.6709 -2220.6709 -12.62316 53.922467 -60.686625 -31.105321 -2220.6709 0 1524900 -2220.671 -2220.671 1.1881884 5.3366227 -4.6099788 2.8379213 -2220.671 0 1525000 -2220.671 -2220.671 -0.43275522 -0.11293635 -0.73039261 -0.45493669 -2220.671 0 1525100 -2220.671 -2220.671 -0.025679766 -0.07124179 -0.065110037 0.059312529 -2220.671 0 1525186 -2220.671 -2220.671 -0.075647636 -0.040588671 -0.13336517 -0.052989073 -2220.671 0 Loop time of 0.785064 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.66719438 -2220.67098373 -2220.67098373 Force two-norm initial, final = 3.58812 0.000584689 Force max component initial, final = 3.48438 0.000441079 Final line search alpha, max atom move = 1 0.000441079 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50137 | 0.50137 | 0.50137 | 0.0 | 63.86 Neigh | 0.18912 | 0.18912 | 0.18912 | 0.0 | 24.09 Comm | 0.0338 | 0.0338 | 0.0338 | 0.0 | 4.31 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.06 Other | | 0.06025 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 216 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525186 -2221.0437 -2221.0437 -600.10159 224.25615 -138.45976 -1886.1012 -2221.0437 0 1525200 -2221.0537 -2221.0537 -46.029323 -85.572652 20.464876 -72.980192 -2221.0537 0 1525300 -2221.0559 -2221.0559 -33.618063 -32.205633 -33.820776 -34.827781 -2221.0559 0 1525400 -2221.056 -2221.056 -0.99163468 -1.0281223 -1.5241701 -0.42261165 -2221.056 0 1525500 -2221.056 -2221.056 1.5888189 4.775952 1.8506826 -1.8601778 -2221.056 0 1525600 -2221.056 -2221.056 1.4259393 1.055187 2.2372249 0.98540604 -2221.056 0 1525700 -2221.056 -2221.056 0.35176584 -0.10572616 0.41057003 0.75045364 -2221.056 0 1525800 -2221.056 -2221.056 -0.18201313 -0.25025633 0.023830608 -0.31961368 -2221.056 0 1525830 -2221.056 -2221.056 -0.071179283 -0.0009719959 -0.052468421 -0.16009743 -2221.056 0 Loop time of 1.01446 on 1 procs for 644 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 = -2221.04369516 -2221.05601529 -2221.05601529 Force two-norm initial, final = 6.40915 0.000612744 Force max component initial, final = 6.23785 0.000529487 Final line search alpha, max atom move = 1 0.000529487 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6504 | 0.6504 | 0.6504 | 0.0 | 64.11 Neigh | 0.24789 | 0.24789 | 0.24789 | 0.0 | 24.44 Comm | 0.041503 | 0.041503 | 0.041503 | 0.0 | 4.09 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.06 Other | | 0.07392 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 300 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525830 -2221.5897 -2221.5897 -880.78479 284.01758 -217.42583 -2708.9461 -2221.5897 0 1525900 -2221.6143 -2221.6143 115.59919 221.20106 -30.929969 156.52648 -2221.6143 0 1526000 -2221.6153 -2221.6153 -11.454367 -24.201055 15.846016 -26.008063 -2221.6153 0 1526100 -2221.6153 -2221.6153 -0.57983091 -0.32220067 -0.47812878 -0.93916329 -2221.6153 0 1526200 -2221.6153 -2221.6153 0.56122106 0.81670564 0.37240578 0.49455176 -2221.6153 0 1526300 -2221.6153 -2221.6153 0.24292967 0.49650334 0.28322015 -0.050934502 -2221.6153 0 1526400 -2221.6153 -2221.6153 0.095637764 -0.17951375 0.37379165 0.092635392 -2221.6153 0 1526500 -2221.6153 -2221.6153 0.0060731478 -0.0041677173 0.010300835 0.012086325 -2221.6153 0 1526600 -2221.6153 -2221.6153 -0.00061060355 -0.0027210315 -0.00075144052 0.0016406614 -2221.6153 0 1526700 -2221.6153 -2221.6153 -2.0729453e-06 -1.3570595e-06 -2.5830701e-06 -2.2787063e-06 -2221.6153 0 1526800 -2221.6153 -2221.6153 -9.9991951e-08 -1.8175972e-07 -5.4273965e-08 -6.3942166e-08 -2221.6153 0 1526817 -2221.6153 -2221.6153 1.9726645e-08 5.5043047e-08 -2.5063712e-08 2.9200601e-08 -2221.6153 0 Loop time of 1.50613 on 1 procs for 987 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.58969277 -2221.61534634 -2221.61534634 Force two-norm initial, final = 9.19354 2.56926e-10 Force max component initial, final = 8.95782 1.81968e-10 Final line search alpha, max atom move = 1 1.81968e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0146 | 1.0146 | 1.0146 | 0.0 | 67.36 Neigh | 0.31378 | 0.31378 | 0.31378 | 0.0 | 20.83 Comm | 0.059854 | 0.059854 | 0.059854 | 0.0 | 3.97 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.06 Other | | 0.1168 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 370 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526817 -2222.3075 -2222.3075 -1125.2457 354.09482 -257.74853 -3472.0833 -2222.3075 0 1526900 -2222.3491 -2222.3491 -27.104713 14.891324 -118.31435 22.108888 -2222.3491 0 1527000 -2222.3507 -2222.3507 -3.1927681 -0.81705177 -5.5529915 -3.2082611 -2222.3507 0 1527100 -2222.3507 -2222.3507 -1.954524 -5.2833345 1.8424961 -2.4227336 -2222.3507 0 1527200 -2222.3507 -2222.3507 -0.49291887 0.15806051 -1.7653633 0.12854614 -2222.3507 0 1527300 -2222.3507 -2222.3507 0.41526954 0.4720053 0.37523617 0.39856714 -2222.3507 0 1527400 -2222.3507 -2222.3507 -0.037182829 0.02658676 0.15653081 -0.29466605 -2222.3507 0 1527500 -2222.3507 -2222.3507 0.054736462 0.19082195 0.067474219 -0.094086787 -2222.3507 0 1527600 -2222.3507 -2222.3507 0.0081892949 -0.036000589 0.033659655 0.026908819 -2222.3507 0 1527700 -2222.3507 -2222.3507 0.0007210093 -0.0077716211 0.00084505118 0.0090895978 -2222.3507 0 1527787 -2222.3507 -2222.3507 0.010471477 0.010385533 0.015411633 0.0056172657 -2222.3507 0 Loop time of 1.45121 on 1 procs for 970 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 = -2222.30754136 -2222.35071596 -2222.35071596 Force two-norm initial, final = 11.775 6.4722e-05 Force max component initial, final = 11.4787 5.09374e-05 Final line search alpha, max atom move = 1 5.09374e-05 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0335 | 1.0335 | 1.0335 | 0.0 | 71.22 Neigh | 0.23802 | 0.23802 | 0.23802 | 0.0 | 16.40 Comm | 0.059146 | 0.059146 | 0.059146 | 0.0 | 4.08 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.06 Other | | 0.1195 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 284 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527787 -2223.1963 -2223.1963 -1360.5835 395.25252 -323.12074 -4153.8822 -2223.1963 0 1527800 -2223.248 -2223.248 -344.83042 -396.75378 355.52201 -993.25949 -2223.248 0 1527900 -2223.2596 -2223.2596 33.477074 9.419515 57.284311 33.727396 -2223.2596 0 1528000 -2223.2598 -2223.2598 -11.015978 -19.517168 -0.86501965 -12.665746 -2223.2598 0 1528100 -2223.2598 -2223.2598 0.94202286 -4.2725911 3.1458637 3.952796 -2223.2598 0 1528200 -2223.2598 -2223.2598 -1.026755 -7.7274765 0.35420488 4.2930067 -2223.2598 0 1528300 -2223.2598 -2223.2598 -0.014556714 -0.14853092 0.084350234 0.020510546 -2223.2598 0 1528400 -2223.2598 -2223.2598 -0.10888038 -0.19897223 0.011443316 -0.13911223 -2223.2598 0 1528500 -2223.2598 -2223.2598 0.6453911 0.60784711 0.5151809 0.81314529 -2223.2598 0 1528572 -2223.2598 -2223.2598 0.013102988 0.13073177 -0.038126605 -0.053296202 -2223.2598 0 Loop time of 1.2826 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.19626933 -2223.25982974 -2223.25982974 Force two-norm initial, final = 14.0842 0.000681215 Force max component initial, final = 13.7287 0.0004319 Final line search alpha, max atom move = 1 0.0004319 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82879 | 0.82879 | 0.82879 | 0.0 | 64.62 Neigh | 0.30216 | 0.30216 | 0.30216 | 0.0 | 23.56 Comm | 0.053515 | 0.053515 | 0.053515 | 0.0 | 4.17 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.06 Other | | 0.09719 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 358 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528572 -2224.2442 -2224.2442 -1551.0708 449.23487 -361.21673 -4741.2306 -2224.2442 0 1528600 -2224.3218 -2224.3218 202.43057 82.346284 201.88259 323.06284 -2224.3218 0 1528700 -2224.3286 -2224.3286 -241.67477 -180.84059 -86.014139 -458.16957 -2224.3286 0 1528800 -2224.3293 -2224.3293 17.080597 20.057749 13.241081 17.94296 -2224.3293 0 1528900 -2224.3293 -2224.3293 -8.1323271 -11.9681 0.034878561 -12.46376 -2224.3293 0 1529000 -2224.3293 -2224.3293 -3.1077081 -4.297658 -0.67213711 -4.3533292 -2224.3293 0 1529100 -2224.3293 -2224.3293 -0.21825277 -0.29186919 -0.055774655 -0.30711445 -2224.3293 0 1529200 -2224.3293 -2224.3293 -0.010910063 -0.0091153788 -0.0089264993 -0.014688311 -2224.3293 0 1529300 -2224.3293 -2224.3293 0.00097535835 -0.0032963204 -0.00096360323 0.0071859987 -2224.3293 0 1529400 -2224.3293 -2224.3293 0.00087845295 -0.0031154223 0.00084204502 0.0049087361 -2224.3293 0 1529500 -2224.3293 -2224.3293 8.1004357e-06 7.2313467e-06 1.0188968e-06 1.6051064e-05 -2224.3293 0 1529600 -2224.3293 -2224.3293 5.2358919e-06 6.9533459e-07 1.0344214e-05 4.6681266e-06 -2224.3293 0 1529700 -2224.3293 -2224.3293 5.6239767e-08 1.0828812e-07 2.3092754e-09 5.8121906e-08 -2224.3293 0 1529715 -2224.3293 -2224.3293 -4.8664263e-07 -7.7578892e-07 -1.6467103e-07 -5.1946795e-07 -2224.3293 0 Loop time of 1.70081 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.24423415 -2224.32933844 -2224.32933844 Force two-norm initial, final = 16.0746 3.13294e-09 Force max component initial, final = 15.6645 2.56191e-09 Final line search alpha, max atom move = 1 2.56191e-09 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.178 | 1.178 | 1.178 | 0.0 | 69.26 Neigh | 0.31876 | 0.31876 | 0.31876 | 0.0 | 18.74 Comm | 0.067606 | 0.067606 | 0.067606 | 0.0 | 3.97 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.07 Other | | 0.135 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 382 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529715 -2225.4255 -2225.4255 -1719.6034 451.39574 -390.28026 -5219.9256 -2225.4255 0 1529800 -2225.5274 -2225.5274 -11.513359 -73.727723 -52.903312 92.090959 -2225.5274 0 1529900 -2225.5294 -2225.5294 -68.308356 -106.36627 -24.814934 -73.743868 -2225.5294 0 1530000 -2225.5295 -2225.5295 -7.4556798 -0.47021852 -9.8092773 -12.087544 -2225.5295 0 1530100 -2225.5295 -2225.5295 3.3140212 8.1279133 5.4811776 -3.6670272 -2225.5295 0 1530200 -2225.5295 -2225.5295 -0.35052143 -0.19235403 -0.49202569 -0.36718456 -2225.5295 0 1530300 -2225.5295 -2225.5295 0.0035501277 -0.078768679 0.210713 -0.12129393 -2225.5295 0 1530305 -2225.5295 -2225.5295 0.013309679 0.16242509 -0.099536197 -0.022959852 -2225.5295 0 Loop time of 1.0241 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.42545506 -2225.52954956 -2225.52954956 Force two-norm initial, final = 17.6782 0.000819203 Force max component initial, final = 17.2392 0.000536135 Final line search alpha, max atom move = 1 0.000536135 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6031 | 0.6031 | 0.6031 | 0.0 | 58.89 Neigh | 0.30768 | 0.30768 | 0.30768 | 0.0 | 30.04 Comm | 0.043316 | 0.043316 | 0.043316 | 0.0 | 4.23 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.05 Other | | 0.06935 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 365 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530305 -2226.6864 -2226.6864 -1781.503 428.91793 -419.43102 -5353.996 -2226.6864 0 1530400 -2226.7969 -2226.7969 7.2054629 -27.350562 15.336482 33.630469 -2226.7969 0 1530500 -2226.7992 -2226.7992 43.705115 -14.289829 39.975768 105.42941 -2226.7992 0 1530600 -2226.7993 -2226.7993 -1.1413455 -1.3488852 -1.5049581 -0.5701934 -2226.7993 0 1530700 -2226.7993 -2226.7993 -0.51169794 -0.83356207 -0.78541339 0.083881619 -2226.7993 0 1530800 -2226.7993 -2226.7993 0.097688373 0.0036946185 0.31524512 -0.025874622 -2226.7993 0 1530900 -2226.7993 -2226.7993 -0.057145637 0.086984141 0.07116438 -0.32958543 -2226.7993 0 1531000 -2226.7993 -2226.7993 0.010004659 0.025237409 0.077833554 -0.073056988 -2226.7993 0 1531100 -2226.7993 -2226.7993 0.00016443244 0.010220252 -0.0032273636 -0.0064995912 -2226.7993 0 1531200 -2226.7993 -2226.7993 -0.00094817534 -0.0014542516 0.00018561348 -0.0015758879 -2226.7993 0 1531300 -2226.7993 -2226.7993 -1.3469064e-07 -6.6684812e-07 -2.0579859e-07 4.685748e-07 -2226.7993 0 1531375 -2226.7993 -2226.7993 2.7204791e-07 7.0111955e-07 -7.8989118e-07 9.0491535e-07 -2226.7993 0 Loop time of 1.67815 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.68640591 -2226.79931196 -2226.79931196 Force two-norm initial, final = 18.1328 4.5946e-09 Force max component initial, final = 17.6743 2.98742e-09 Final line search alpha, max atom move = 1 2.98742e-09 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1042 | 1.1042 | 1.1042 | 0.0 | 65.80 Neigh | 0.37705 | 0.37705 | 0.37705 | 0.0 | 22.47 Comm | 0.067851 | 0.067851 | 0.067851 | 0.0 | 4.04 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.06 Other | | 0.1279 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 445 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531375 -2227.9248 -2227.9248 -1706.6402 383.36618 -418.7809 -5084.5059 -2227.9248 0 1531400 -2228.0156 -2228.0156 141.81308 229.30946 439.45483 -243.32506 -2228.0156 0 1531500 -2228.0279 -2228.0279 4.856486 204.82012 -251.62844 61.377781 -2228.0279 0 1531600 -2228.0284 -2228.0284 1.9846994 5.5005321 8.0785378 -7.6249718 -2228.0284 0 1531700 -2228.0285 -2228.0285 0.083633416 0.36934242 0.73371383 -0.852156 -2228.0285 0 1531800 -2228.0285 -2228.0285 0.13599083 1.2666519 -4.2257553 3.3670759 -2228.0285 0 1531900 -2228.0285 -2228.0285 0.16022949 0.11421898 -1.0705848 1.4370543 -2228.0285 0 1532000 -2228.0285 -2228.0285 -0.061998202 -0.2952917 0.022525088 0.086772002 -2228.0285 0 1532068 -2228.0285 -2228.0285 0.094971666 0.19870878 0.079824173 0.0063820475 -2228.0285 0 Loop time of 1.21513 on 1 procs for 693 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 = -2227.92483879 -2228.02848688 -2228.02848688 Force two-norm initial, final = 17.2219 0.000930979 Force max component initial, final = 16.7774 0.000655322 Final line search alpha, max atom move = 1 0.000655322 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71376 | 0.71376 | 0.71376 | 0.0 | 58.74 Neigh | 0.36243 | 0.36243 | 0.36243 | 0.0 | 29.83 Comm | 0.05116 | 0.05116 | 0.05116 | 0.0 | 4.21 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.05 Other | | 0.08699 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 426 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532068 -2228.9808 -2228.9808 -1448.4243 267.10997 -343.57326 -4268.8096 -2228.9808 0 1532100 -2229.0463 -2229.0463 -0.5845724 45.176005 -6.5325982 -40.397124 -2229.0463 0 1532200 -2229.0521 -2229.0521 39.655078 -24.513656 101.64729 41.831605 -2229.0521 0 1532300 -2229.0525 -2229.0525 -3.7422544 -2.7132204 -15.474224 6.9606814 -2229.0525 0 1532400 -2229.0525 -2229.0525 -2.9055029 -8.0743894 -0.3033 -0.33881933 -2229.0525 0 1532500 -2229.0525 -2229.0525 -3.4943587 -3.372746 -3.0551749 -4.0551552 -2229.0525 0 1532600 -2229.0525 -2229.0525 0.061341961 -0.36681603 -0.073819782 0.6246617 -2229.0525 0 1532700 -2229.0525 -2229.0525 1.0829384 0.69852682 1.7364166 0.81387188 -2229.0525 0 1532800 -2229.0525 -2229.0525 -0.6305322 -1.9226964 0.50917416 -0.47807436 -2229.0525 0 1532900 -2229.0525 -2229.0525 0.84071654 -0.63854505 0.58697558 2.5737191 -2229.0525 0 1533000 -2229.0525 -2229.0525 -0.0652506 -0.12644759 0.033535951 -0.10284016 -2229.0525 0 1533100 -2229.0525 -2229.0525 -0.036199147 -0.016979111 -0.022410693 -0.069207637 -2229.0525 0 1533200 -2229.0525 -2229.0525 -0.0056482584 -0.026147601 7.179649e-05 0.0091310291 -2229.0525 0 1533300 -2229.0525 -2229.0525 0.00098041151 0.0010752837 -0.008246961 0.010112912 -2229.0525 0 1533400 -2229.0525 -2229.0525 -0.0044232161 -0.0022424924 -0.0049541859 -0.0060729701 -2229.0525 0 1533500 -2229.0525 -2229.0525 3.5987643e-05 -0.0020319553 0.0016041108 0.00053580744 -2229.0525 0 1533582 -2229.0525 -2229.0525 0.0027061377 0.0039178102 0.0031310403 0.0010695627 -2229.0525 0 Loop time of 2.2748 on 1 procs for 1514 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 = -2228.98083501 -2229.05254827 -2229.05254827 Force two-norm initial, final = 14.4395 1.72454e-05 Force max component initial, final = 14.0801 1.29164e-05 Final line search alpha, max atom move = 1 1.29164e-05 Iterations, force evaluations = 1514 3028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5814 | 1.5814 | 1.5814 | 0.0 | 69.52 Neigh | 0.40611 | 0.40611 | 0.40611 | 0.0 | 17.85 Comm | 0.091519 | 0.091519 | 0.091519 | 0.0 | 4.02 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.06 Other | | 0.194 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 476 Dangerous builds = 331 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533582 -2229.6485 -2229.6485 -892.88996 129.23848 -196.36151 -2611.5468 -2229.6485 0 1533600 -2229.6716 -2229.6716 497.13257 549.97623 451.03022 490.39126 -2229.6716 0 1533700 -2229.675 -2229.675 0.8826655 -14.249438 2.2610228 14.636412 -2229.675 0 1533800 -2229.6752 -2229.6752 -10.782398 0.63109024 -23.514761 -9.463524 -2229.6752 0 1533900 -2229.6752 -2229.6752 4.3934928 -1.1075213 7.2454213 7.0425784 -2229.6752 0 1534000 -2229.6752 -2229.6752 -2.4448589 -5.5649095 -0.86903541 -0.90063168 -2229.6752 0 1534100 -2229.6752 -2229.6752 -0.37105323 2.1528761 -0.74661541 -2.5194204 -2229.6752 0 1534200 -2229.6752 -2229.6752 -0.050202078 -0.0066405611 -0.1185842 -0.025381468 -2229.6752 0 1534253 -2229.6752 -2229.6752 -0.083541091 -0.15973922 -0.019634924 -0.071249124 -2229.6752 0 Loop time of 1.09651 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.64850718 -2229.67519649 -2229.67519649 Force two-norm initial, final = 8.82736 0.000583347 Force max component initial, final = 8.61103 0.000526561 Final line search alpha, max atom move = 1 0.000526561 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6918 | 0.6918 | 0.6918 | 0.0 | 63.09 Neigh | 0.27942 | 0.27942 | 0.27942 | 0.0 | 25.48 Comm | 0.044836 | 0.044836 | 0.044836 | 0.0 | 4.09 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.05 Other | | 0.07973 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 336 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534253 -2229.7464 -2229.7464 -98.35945 -15.132568 25.241954 -305.18774 -2229.7464 0 1534300 -2229.7467 -2229.7467 -61.304958 -65.4571 -52.21138 -66.246394 -2229.7467 0 1534400 -2229.7467 -2229.7467 -3.3622744 -7.7727018 -7.1390151 4.8248937 -2229.7467 0 1534500 -2229.7467 -2229.7467 0.52687765 1.6551784 -0.58884302 0.51429758 -2229.7467 0 1534600 -2229.7467 -2229.7467 -0.0059280315 -0.22463508 -0.85015882 1.0570098 -2229.7467 0 1534700 -2229.7467 -2229.7467 -0.02240497 -0.038326072 -0.053614245 0.024725408 -2229.7467 0 1534800 -2229.7467 -2229.7467 -0.038923986 -0.22820642 -0.041183799 0.15261826 -2229.7467 0 1534900 -2229.7467 -2229.7467 0.00035193973 5.4001362e-05 0.00017266571 0.00082915212 -2229.7467 0 1535000 -2229.7467 -2229.7467 4.3911861e-06 -0.00014226109 -7.9995686e-05 0.00023543034 -2229.7467 0 1535100 -2229.7467 -2229.7467 5.6686195e-08 3.6569895e-07 4.0557837e-08 -2.361982e-07 -2229.7467 0 1535164 -2229.7467 -2229.7467 -4.3788281e-08 -9.6205417e-08 -3.5956944e-08 7.9751679e-10 -2229.7467 0 Loop time of 1.3047 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.74636289 -2229.74672435 -2229.74672435 Force two-norm initial, final = 1.0333 4.71161e-10 Force max component initial, final = 1.0061 3.17149e-10 Final line search alpha, max atom move = 1 3.17149e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9494 | 0.9494 | 0.9494 | 0.0 | 72.77 Neigh | 0.19369 | 0.19369 | 0.19369 | 0.0 | 14.85 Comm | 0.050696 | 0.050696 | 0.050696 | 0.0 | 3.89 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.07 Other | | 0.1099 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 206 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535164 -2229.2347 -2229.2347 756.17501 -204.27675 253.56296 2219.2388 -2229.2347 0 1535200 -2229.2507 -2229.2507 7.1370127 -30.038461 -39.566852 91.016351 -2229.2507 0 1535300 -2229.2523 -2229.2523 -101.9702 -177.22773 -132.85655 4.1736861 -2229.2523 0 1535400 -2229.2523 -2229.2523 7.121033 8.9364407 3.8752799 8.5513782 -2229.2523 0 1535500 -2229.2523 -2229.2523 -1.1822342 0.30453741 -3.6013078 -0.24993219 -2229.2523 0 1535600 -2229.2523 -2229.2523 -0.11602369 -0.06467981 0.081485621 -0.36487689 -2229.2523 0 1535700 -2229.2523 -2229.2523 0.027793379 0.0022490064 0.042497556 0.038633576 -2229.2523 0 1535780 -2229.2523 -2229.2523 0.0012676547 0.0034335215 -0.0016502963 0.0020197389 -2229.2523 0 Loop time of 1.00532 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.23469462 -2229.25229956 -2229.25229956 Force two-norm initial, final = 7.54886 1.42732e-05 Force max component initial, final = 7.31593 1.13216e-05 Final line search alpha, max atom move = 1 1.13216e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63418 | 0.63418 | 0.63418 | 0.0 | 63.08 Neigh | 0.25484 | 0.25484 | 0.25484 | 0.0 | 25.35 Comm | 0.041786 | 0.041786 | 0.041786 | 0.0 | 4.16 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.05 Other | | 0.07385 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 300 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535780 -2228.257 -2228.257 1446.4554 -416.96658 437.09365 4319.2392 -2228.257 0 1535800 -2228.3125 -2228.3125 150.25716 7.8441148 495.44841 -52.521049 -2228.3125 0 1535900 -2228.3208 -2228.3208 6.2579362 36.905522 -15.783139 -2.348575 -2228.3208 0 1536000 -2228.3213 -2228.3213 -5.5098332 -5.4698888 2.5539966 -13.613607 -2228.3213 0 1536100 -2228.3213 -2228.3213 0.37695352 0.19199207 0.56009496 0.37877353 -2228.3213 0 1536200 -2228.3213 -2228.3213 0.088274753 0.11771081 0.082206845 0.064906606 -2228.3213 0 1536300 -2228.3213 -2228.3213 0.0013657525 0.075248882 -0.17238886 0.10123724 -2228.3213 0 1536374 -2228.3213 -2228.3213 -0.053220627 -0.12065156 -0.068554584 0.029544265 -2228.3213 0 Loop time of 0.988025 on 1 procs for 594 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.25704477 -2228.32128062 -2228.32128062 Force two-norm initial, final = 14.6825 0.000619658 Force max component initial, final = 14.2409 0.000397971 Final line search alpha, max atom move = 1 0.000397971 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60128 | 0.60128 | 0.60128 | 0.0 | 60.86 Neigh | 0.27571 | 0.27571 | 0.27571 | 0.0 | 27.91 Comm | 0.041137 | 0.041137 | 0.041137 | 0.0 | 4.16 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.05 Other | | 0.06927 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 332 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536374 -2227.0435 -2227.0435 1910.6462 -493.87013 550.39411 5675.4146 -2227.0435 0 1536400 -2227.1388 -2227.1388 536.1536 479.03481 657.91001 471.51597 -2227.1388 0 1536500 -2227.1481 -2227.1481 3.5643403 0.98557928 19.349171 -9.6417291 -2227.1481 0 1536600 -2227.1486 -2227.1486 10.499751 24.971184 -0.36515522 6.8932248 -2227.1486 0 1536700 -2227.1486 -2227.1486 -1.0055061 -1.0617312 0.040090617 -1.9948777 -2227.1486 0 1536800 -2227.1486 -2227.1486 -18.416839 -22.359528 -16.867315 -16.023675 -2227.1486 0 1536900 -2227.1486 -2227.1486 0.0090302157 0.006396987 0.015750532 0.0049431277 -2227.1486 0 1536931 -2227.1486 -2227.1486 -0.0078634013 -0.0031380111 -0.0010195554 -0.019432637 -2227.1486 0 Loop time of 1.00961 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.04348008 -2227.14864976 -2227.14864976 Force two-norm initial, final = 19.2633 7.91794e-05 Force max component initial, final = 18.7178 6.40853e-05 Final line search alpha, max atom move = 1 6.40853e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58368 | 0.58368 | 0.58368 | 0.0 | 57.81 Neigh | 0.31273 | 0.31273 | 0.31273 | 0.0 | 30.98 Comm | 0.043038 | 0.043038 | 0.043038 | 0.0 | 4.26 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.05 Other | | 0.06952 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 359 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536931 -2225.7857 -2225.7857 2059.6558 -582.39823 591.48341 6169.8822 -2225.7857 0 1537000 -2225.9034 -2225.9034 -76.171524 10.891134 -60.826094 -178.57961 -2225.9034 0 1537100 -2225.9061 -2225.9061 -21.24534 -91.670432 60.613078 -32.678665 -2225.9061 0 1537200 -2225.9063 -2225.9063 13.267117 16.631384 3.2172142 19.952753 -2225.9063 0 1537300 -2225.9063 -2225.9063 0.5430254 0.54177005 2.0437933 -0.95648719 -2225.9063 0 1537400 -2225.9063 -2225.9063 0.78565994 0.74233251 0.7526942 0.86195312 -2225.9063 0 1537500 -2225.9063 -2225.9063 -0.0089572585 -0.20202938 -0.092841135 0.26799874 -2225.9063 0 1537600 -2225.9063 -2225.9063 0.19143697 0.19767665 0.29710369 0.079530567 -2225.9063 0 1537700 -2225.9063 -2225.9063 -0.020245076 -0.025583647 -0.023939378 -0.011212204 -2225.9063 0 1537800 -2225.9063 -2225.9063 -1.1960018e-05 0.00022888251 6.1690088e-05 -0.00032645265 -2225.9063 0 1537839 -2225.9063 -2225.9063 4.4987929e-07 -5.9656563e-06 4.8734213e-06 2.4418729e-06 -2225.9063 0 Loop time of 1.44254 on 1 procs for 908 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 = -2225.7856889 -2225.90629544 -2225.90629544 Force two-norm initial, final = 20.9514 4.5508e-08 Force max component initial, final = 20.3564 1.96934e-08 Final line search alpha, max atom move = 1 1.96934e-08 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93642 | 0.93642 | 0.93642 | 0.0 | 64.91 Neigh | 0.33935 | 0.33935 | 0.33935 | 0.0 | 23.52 Comm | 0.058056 | 0.058056 | 0.058056 | 0.0 | 4.02 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.06 Other | | 0.1077 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 406 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537839 -2226.6005 -2226.6005 -1080.0729 -224.41645 167.34373 -3183.146 -2226.6005 0 1537900 -2226.6362 -2226.6362 -20.331581 -128.15979 44.738023 22.427022 -2226.6362 0 1538000 -2226.6383 -2226.6383 12.830108 4.4442307 5.7781093 28.267983 -2226.6383 0 1538100 -2226.6385 -2226.6385 -1.1716046 -4.0784059 -6.2197578 6.78335 -2226.6385 0 1538200 -2226.6385 -2226.6385 -2.2209022 -20.013859 4.0428186 9.3083335 -2226.6385 0 1538300 -2226.6385 -2226.6385 0.14894849 0.46074434 -1.5131938 1.499295 -2226.6385 0 1538400 -2226.6385 -2226.6385 -0.42681402 0.1298939 -0.17479804 -1.2355379 -2226.6385 0 1538500 -2226.6385 -2226.6385 0.29305577 -0.11172468 0.76629186 0.22460013 -2226.6385 0 1538566 -2226.6385 -2226.6385 0.025551134 -0.15942719 0.22380587 0.012274725 -2226.6385 0 Loop time of 1.2533 on 1 procs for 727 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 = -2226.60054932 -2226.638505 -2226.638505 Force two-norm initial, final = 10.7556 0.000969994 Force max component initial, final = 10.5066 0.000738503 Final line search alpha, max atom move = 1 0.000738503 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76018 | 0.76018 | 0.76018 | 0.0 | 60.65 Neigh | 0.34915 | 0.34915 | 0.34915 | 0.0 | 27.86 Comm | 0.05412 | 0.05412 | 0.05412 | 0.0 | 4.32 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.05 Other | | 0.08905 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 406 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538566 -2225.3688 -2225.3688 1918.8347 -677.66709 657.89578 5776.2754 -2225.3688 0 1538600 -2225.4659 -2225.4659 -4.6198859 -253.3196 137.39466 102.06528 -2225.4659 0 1538700 -2225.4733 -2225.4733 -35.333501 -218.1021 38.833927 73.26767 -2225.4733 0 1538800 -2225.4748 -2225.4748 -42.946347 -31.687008 -80.530689 -16.621345 -2225.4748 0 1538900 -2225.4748 -2225.4748 -2.0045208 -2.3868018 -1.4132658 -2.2134949 -2225.4748 0 1539000 -2225.4749 -2225.4749 -14.479545 -15.401833 -11.896598 -16.140205 -2225.4749 0 1539100 -2225.4749 -2225.4749 -0.30682319 -0.73696165 -0.25208548 0.068577567 -2225.4749 0 1539200 -2225.4749 -2225.4749 0.34711862 0.23968183 0.30070578 0.50096826 -2225.4749 0 1539300 -2225.4749 -2225.4749 0.27377096 0.23712114 0.30539314 0.27879861 -2225.4749 0 1539400 -2225.4749 -2225.4749 0.01120755 0.0096065524 0.011382661 0.012633436 -2225.4749 0 1539500 -2225.4749 -2225.4749 0.0016762878 0.002328339 0.0027477887 -4.7264188e-05 -2225.4749 0 1539600 -2225.4749 -2225.4749 0.0001494138 0.00044028502 6.1796358e-05 -5.3839962e-05 -2225.4749 0 1539608 -2225.4749 -2225.4749 -6.243558e-05 -0.00052121079 0.00010295552 0.00023094853 -2225.4749 0 Loop time of 1.6888 on 1 procs for 1042 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 = -2225.36880982 -2225.47486749 -2225.47486749 Force two-norm initial, final = 19.6962 1.92412e-06 Force max component initial, final = 19.0609 1.72082e-06 Final line search alpha, max atom move = 1 1.72082e-06 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0931 | 1.0931 | 1.0931 | 0.0 | 64.73 Neigh | 0.3924 | 0.3924 | 0.3924 | 0.0 | 23.24 Comm | 0.074879 | 0.074879 | 0.074879 | 0.0 | 4.43 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.06 Other | | 0.1272 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 450 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539608 -2224.3222 -2224.3222 1778.9239 -616.70817 584.06443 5369.4155 -2224.3222 0 1539700 -2224.4085 -2224.4085 -120.96371 -121.76896 -350.53394 109.41177 -2224.4085 0 1539800 -2224.4125 -2224.4125 -78.400743 -7.442657 -31.540367 -196.2192 -2224.4125 0 1539900 -2224.4127 -2224.4127 1.5338158 7.5156032 -4.4688135 1.5546577 -2224.4127 0 1540000 -2224.4127 -2224.4127 -0.81047634 0.35803725 -0.42396521 -2.3655011 -2224.4127 0 1540100 -2224.4127 -2224.4127 0.10919646 1.3913359 -0.93575018 -0.12799633 -2224.4127 0 1540200 -2224.4127 -2224.4127 -0.064338219 -0.17848351 -0.12998394 0.1154528 -2224.4127 0 1540300 -2224.4127 -2224.4127 0.17006075 0.65491945 -0.13474505 -0.0099921481 -2224.4127 0 1540400 -2224.4127 -2224.4127 -0.025648636 -0.042582196 -0.02399375 -0.010369962 -2224.4127 0 1540467 -2224.4127 -2224.4127 0.0094217896 0.013507961 -0.003530567 0.018287975 -2224.4127 0 Loop time of 1.4214 on 1 procs for 859 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 = -2224.3221715 -2224.41268164 -2224.41268164 Force two-norm initial, final = 18.2915 0.000127054 Force max component initial, final = 17.7255 6.03702e-05 Final line search alpha, max atom move = 1 6.03702e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90825 | 0.90825 | 0.90825 | 0.0 | 63.90 Neigh | 0.34719 | 0.34719 | 0.34719 | 0.0 | 24.43 Comm | 0.059677 | 0.059677 | 0.059677 | 0.0 | 4.20 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.06 Other | | 0.1053 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 389 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540467 -2223.4268 -2223.4268 1543.7237 -536.16346 488.40455 4678.9301 -2223.4268 0 1540500 -2223.49 -2223.49 36.129499 -202.94271 -97.846269 409.17748 -2223.49 0 1540600 -2223.495 -2223.495 -60.910356 -76.399143 -64.64776 -41.684164 -2223.495 0 1540700 -2223.4955 -2223.4955 20.118748 7.223911 31.787807 21.344525 -2223.4955 0 1540800 -2223.4955 -2223.4955 -2.4852449 -7.0273947 13.574808 -14.003148 -2223.4955 0 1540900 -2223.4955 -2223.4955 -0.47845286 -0.078957741 -1.4836314 0.12723054 -2223.4955 0 1541000 -2223.4955 -2223.4955 0.65937652 0.88719966 0.30871759 0.78221229 -2223.4955 0 1541100 -2223.4955 -2223.4955 -0.86324942 -1.3361118 -0.93550221 -0.31813429 -2223.4955 0 1541200 -2223.4955 -2223.4955 -0.34412077 -1.1141428 -0.36659825 0.44837876 -2223.4955 0 1541300 -2223.4955 -2223.4955 -0.083863698 -0.105491 -0.12194991 -0.024150186 -2223.4955 0 1541400 -2223.4955 -2223.4955 -0.030498974 -0.026460491 0.0053821928 -0.070418624 -2223.4955 0 1541500 -2223.4955 -2223.4955 -0.054214633 -0.064164407 -0.018765135 -0.079714358 -2223.4955 0 1541600 -2223.4955 -2223.4955 0.037126353 0.11615314 0.094211093 -0.098985178 -2223.4955 0 1541645 -2223.4955 -2223.4955 0.0028578015 0.0014154593 0.0045311897 0.0026267556 -2223.4955 0 Loop time of 1.69482 on 1 procs for 1178 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.42683769 -2223.4954849 -2223.4954849 Force two-norm initial, final = 15.9311 2.48878e-05 Force max component initial, final = 15.4519 1.49685e-05 Final line search alpha, max atom move = 1 1.49685e-05 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1985 | 1.1985 | 1.1985 | 0.0 | 70.72 Neigh | 0.29323 | 0.29323 | 0.29323 | 0.0 | 17.30 Comm | 0.0658 | 0.0658 | 0.0658 | 0.0 | 3.88 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.06 Other | | 0.1359 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 343 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541645 -2222.6995 -2222.6995 1260.8536 -447.19987 393.59827 3836.1623 -2222.6995 0 1541700 -2222.7439 -2222.7439 7.4938489 -2.8745464 99.864674 -74.508581 -2222.7439 0 1541800 -2222.7459 -2222.7459 -0.13393212 10.716722 -2.2229315 -8.8955865 -2222.7459 0 1541900 -2222.746 -2222.746 1.9000801 -1.3695629 14.31478 -7.2449764 -2222.746 0 1542000 -2222.746 -2222.746 -0.93614425 -1.1312999 -2.2331235 0.55599065 -2222.746 0 1542100 -2222.746 -2222.746 0.014772816 2.0986699 -0.38527788 -1.6690736 -2222.746 0 1542200 -2222.746 -2222.746 0.13300019 0.11790787 0.11268654 0.16840616 -2222.746 0 1542228 -2222.746 -2222.746 -0.061225036 -0.18635953 -0.13738731 0.14007173 -2222.746 0 Loop time of 1.0008 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.69947599 -2222.74596804 -2222.74596804 Force two-norm initial, final = 13.0628 0.00101214 Force max component initial, final = 12.6731 0.000615854 Final line search alpha, max atom move = 1 0.000615854 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59753 | 0.59753 | 0.59753 | 0.0 | 59.71 Neigh | 0.29144 | 0.29144 | 0.29144 | 0.0 | 29.12 Comm | 0.041993 | 0.041993 | 0.041993 | 0.0 | 4.20 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.05 Other | | 0.06917 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 348 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542228 -2222.1438 -2222.1438 957.63729 -358.64838 293.69734 2937.8629 -2222.1438 0 1542300 -2222.1707 -2222.1707 39.900734 -29.583755 97.248026 52.037932 -2222.1707 0 1542400 -2222.1714 -2222.1714 6.7177531 30.701739 11.84615 -22.39463 -2222.1714 0 1542500 -2222.1714 -2222.1714 0.39225985 1.271233 -0.83035732 0.73590389 -2222.1714 0 1542600 -2222.1714 -2222.1714 -5.4607396 -8.2292752 -4.2033509 -3.9495928 -2222.1714 0 1542676 -2222.1714 -2222.1714 0.075722903 0.06527171 0.016215395 0.1456816 -2222.1714 0 Loop time of 0.830164 on 1 procs for 448 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 = -2222.1438346 -2222.17138395 -2222.17138395 Force two-norm initial, final = 10.0077 0.000591239 Force max component initial, final = 9.70822 0.000481404 Final line search alpha, max atom move = 1 0.000481404 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46962 | 0.46962 | 0.46962 | 0.0 | 56.57 Neigh | 0.26917 | 0.26917 | 0.26917 | 0.0 | 32.42 Comm | 0.035614 | 0.035614 | 0.035614 | 0.0 | 4.29 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.05 Other | | 0.05523 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 302 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542676 -2221.7614 -2221.7614 668.23265 -270.77176 210.33245 2065.1373 -2221.7614 0 1542700 -2221.7735 -2221.7735 75.755409 284.26885 -202.65111 145.64849 -2221.7735 0 1542800 -2221.7747 -2221.7747 -6.363194 -2.6082068 -2.522625 -13.95875 -2221.7747 0 1542900 -2221.7748 -2221.7748 -1.1866689 -4.6416053 2.8123339 -1.7307354 -2221.7748 0 1543000 -2221.7748 -2221.7748 -9.159157 -6.763715 -12.651608 -8.0621484 -2221.7748 0 1543100 -2221.7748 -2221.7748 0.42304283 0.63278577 0.37916621 0.25717651 -2221.7748 0 1543200 -2221.7748 -2221.7748 -0.053026008 -0.053081947 -0.11651217 0.010516096 -2221.7748 0 1543300 -2221.7748 -2221.7748 -0.028237635 -0.02855639 0.0025316833 -0.058688198 -2221.7748 0 1543400 -2221.7748 -2221.7748 -0.031445661 -0.016815647 -0.033187103 -0.044334233 -2221.7748 0 1543500 -2221.7748 -2221.7748 0.0016104918 0.0093971965 0.0072949118 -0.011860633 -2221.7748 0 1543536 -2221.7748 -2221.7748 0.0012911649 0.0027977245 6.4860065e-05 0.0010109101 -2221.7748 0 Loop time of 1.32273 on 1 procs for 860 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.76143316 -2221.77480319 -2221.77480319 Force two-norm initial, final = 7.03923 1.34407e-05 Force max component initial, final = 6.82582 9.24887e-06 Final line search alpha, max atom move = 1 9.24887e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88999 | 0.88999 | 0.88999 | 0.0 | 67.28 Neigh | 0.27562 | 0.27562 | 0.27562 | 0.0 | 20.84 Comm | 0.053564 | 0.053564 | 0.053564 | 0.0 | 4.05 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.06 Other | | 0.1025 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 321 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543536 -2221.5513 -2221.5513 372.03118 -114.44481 110.14883 1120.3895 -2221.5513 0 1543600 -2221.5552 -2221.5552 -23.30491 -16.350558 -56.787642 3.223469 -2221.5552 0 1543700 -2221.5554 -2221.5554 0.21126553 -0.22388196 0.46121332 0.39646524 -2221.5554 0 1543800 -2221.5554 -2221.5554 0.44368324 0.44720481 0.20550212 0.67834278 -2221.5554 0 1543900 -2221.5554 -2221.5554 0.06550796 0.33611558 -0.039071193 -0.10052051 -2221.5554 0 1544000 -2221.5554 -2221.5554 0.5138919 -0.59252774 0.9822787 1.1519247 -2221.5554 0 1544100 -2221.5554 -2221.5554 -0.023828852 -0.19756712 -0.011736361 0.13781692 -2221.5554 0 1544200 -2221.5554 -2221.5554 -0.08371677 -0.12172084 -0.22480906 0.095379594 -2221.5554 0 1544300 -2221.5554 -2221.5554 0.056437779 0.066741205 0.058196224 0.044375909 -2221.5554 0 1544400 -2221.5554 -2221.5554 -0.00029781732 -0.00082082132 -0.00066619336 0.00059356273 -2221.5554 0 1544500 -2221.5554 -2221.5554 -3.6720206e-06 -2.475883e-05 3.5509191e-05 -2.1766422e-05 -2221.5554 0 1544549 -2221.5554 -2221.5554 1.1874437e-05 -1.4272778e-06 2.475025e-05 1.2300338e-05 -2221.5554 0 Loop time of 1.40989 on 1 procs for 1013 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.55125007 -2221.55535174 -2221.55535174 Force two-norm initial, final = 3.80764 9.18814e-08 Force max component initial, final = 3.70377 8.18258e-08 Final line search alpha, max atom move = 1 8.18258e-08 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0619 | 1.0619 | 1.0619 | 0.0 | 75.32 Neigh | 0.1662 | 0.1662 | 0.1662 | 0.0 | 11.79 Comm | 0.054506 | 0.054506 | 0.054506 | 0.0 | 3.87 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.07 Other | | 0.1261 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 196 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544549 -2221.5115 -2221.5115 77.567133 -29.929095 33.790016 228.84048 -2221.5115 0 1544600 -2221.5117 -2221.5117 -10.188664 -2.42845 0.3590127 -28.496554 -2221.5117 0 1544700 -2221.5117 -2221.5117 0.98950459 1.5583896 2.120884 -0.7107598 -2221.5117 0 1544800 -2221.5117 -2221.5117 -0.31568598 -0.47936752 0.12215828 -0.58984869 -2221.5117 0 1544900 -2221.5117 -2221.5117 0.16912053 0.2526309 0.063700986 0.19102971 -2221.5117 0 1545000 -2221.5117 -2221.5117 -0.017667407 -0.027800491 -0.0051986368 -0.020003094 -2221.5117 0 1545032 -2221.5117 -2221.5117 -0.062318268 -0.019523039 -0.13612378 -0.031307981 -2221.5117 0 Loop time of 0.675323 on 1 procs for 483 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 = -2221.51153171 -2221.51170284 -2221.51170284 Force two-norm initial, final = 0.784253 0.000472117 Force max component initial, final = 0.756566 0.000450044 Final line search alpha, max atom move = 1 0.000450044 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49257 | 0.49257 | 0.49257 | 0.0 | 72.94 Neigh | 0.10038 | 0.10038 | 0.10038 | 0.0 | 14.86 Comm | 0.026489 | 0.026489 | 0.026489 | 0.0 | 3.92 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.07 Other | | 0.05534 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545032 -2221.6425 -2221.6425 -220.66307 74.5374 -67.502027 -669.02459 -2221.6425 0 1545100 -2221.6439 -2221.6439 -1.6255373 -19.267419 21.823993 -7.4331863 -2221.6439 0 1545200 -2221.6439 -2221.6439 -0.6844395 -1.6651495 -0.45968193 0.071512959 -2221.6439 0 1545300 -2221.6439 -2221.6439 0.27557117 0.020684486 0.54638608 0.25964294 -2221.6439 0 1545400 -2221.6439 -2221.6439 -0.206775 -0.21436835 -0.18145047 -0.22450618 -2221.6439 0 1545500 -2221.6439 -2221.6439 0.066364669 0.19534664 0.15118361 -0.14743624 -2221.6439 0 1545600 -2221.6439 -2221.6439 0.00034636591 0.0072712766 0.0085366476 -0.014768827 -2221.6439 0 1545700 -2221.6439 -2221.6439 -0.0038256091 -0.0058356326 -0.0043022466 -0.0013389482 -2221.6439 0 1545800 -2221.6439 -2221.6439 9.6310491e-06 -2.0587549e-05 9.3464247e-06 4.0134272e-05 -2221.6439 0 1545852 -2221.6439 -2221.6439 3.871075e-07 -7.4373811e-06 1.0558359e-05 -1.9596555e-06 -2221.6439 0 Loop time of 1.20664 on 1 procs for 820 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.64247464 -2221.64392737 -2221.64392737 Force two-norm initial, final = 2.27399 4.33354e-08 Force max component initial, final = 2.21189 3.49057e-08 Final line search alpha, max atom move = 1 3.49057e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87259 | 0.87259 | 0.87259 | 0.0 | 72.32 Neigh | 0.18302 | 0.18302 | 0.18302 | 0.0 | 15.17 Comm | 0.047252 | 0.047252 | 0.047252 | 0.0 | 3.92 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.06 Other | | 0.1028 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 198 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545852 -2221.9452 -2221.9452 -473.23572 219.58638 -150.0463 -1489.2472 -2221.9452 0 1545900 -2221.9524 -2221.9524 -44.748623 17.264055 -46.47052 -105.0394 -2221.9524 0 1546000 -2221.9528 -2221.9528 -6.3454113 -20.616138 9.5963085 -8.0164047 -2221.9528 0 1546100 -2221.9528 -2221.9528 -0.48705775 -0.97164159 -0.22190356 -0.26762811 -2221.9528 0 1546200 -2221.9528 -2221.9528 -1.1738638 -1.1526265 0.76842161 -3.1373864 -2221.9528 0 1546232 -2221.9528 -2221.9528 -0.073029202 -0.22093758 -0.045827769 0.047677742 -2221.9528 0 Loop time of 0.683719 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.94515063 -2221.95279445 -2221.95279445 Force two-norm initial, final = 5.0894 0.000961956 Force max component initial, final = 4.92339 0.00073031 Final line search alpha, max atom move = 1 0.00073031 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38593 | 0.38593 | 0.38593 | 0.0 | 56.45 Neigh | 0.2238 | 0.2238 | 0.2238 | 0.0 | 32.73 Comm | 0.028797 | 0.028797 | 0.028797 | 0.0 | 4.21 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.05 Other | | 0.04475 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 263 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546232 -2222.4196 -2222.4196 -771.42255 273.84306 -232.05038 -2356.0603 -2222.4196 0 1546300 -2222.4375 -2222.4375 -19.654161 242.36037 -272.8085 -28.514354 -2222.4375 0 1546400 -2222.4384 -2222.4384 -1.1928702 0.0456815 2.8216661 -6.4459583 -2222.4384 0 1546500 -2222.4385 -2222.4385 0.917049 -0.99626089 2.7355487 1.0118592 -2222.4385 0 1546600 -2222.4385 -2222.4385 -1.7986774 -2.3412147 -4.5811605 1.526343 -2222.4385 0 1546700 -2222.4385 -2222.4385 0.12013883 -0.09257806 0.28518854 0.16780601 -2222.4385 0 1546800 -2222.4385 -2222.4385 0.010855017 0.01061316 -0.00089729348 0.022849185 -2222.4385 0 1546900 -2222.4385 -2222.4385 0.0052410067 0.0099682327 0.0035740279 0.0021807594 -2222.4385 0 1546936 -2222.4385 -2222.4385 0.014004322 -0.19804839 -0.0043695812 0.24443094 -2222.4385 0 Loop time of 1.12191 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.41956781 -2222.438544 -2222.438544 Force two-norm initial, final = 8.01345 0.00104123 Force max component initial, final = 7.78811 0.000807985 Final line search alpha, max atom move = 1 0.000807985 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71469 | 0.71469 | 0.71469 | 0.0 | 63.70 Neigh | 0.27906 | 0.27906 | 0.27906 | 0.0 | 24.87 Comm | 0.0457 | 0.0457 | 0.0457 | 0.0 | 4.07 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.06 Other | | 0.08165 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 326 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546936 -2223.0667 -2223.0667 -1004.2093 363.85886 -304.59426 -3071.8926 -2223.0667 0 1547000 -2223.0996 -2223.0996 25.959919 53.863774 -4.0325341 28.048518 -2223.0996 0 1547100 -2223.1007 -2223.1007 2.5392985 -14.210865 19.427092 2.401668 -2223.1007 0 1547200 -2223.1007 -2223.1007 -0.61967924 2.5303697 -3.6892372 -0.70017026 -2223.1007 0 1547300 -2223.1007 -2223.1007 0.066362345 -1.2954492 0.27942405 1.2151122 -2223.1007 0 1547400 -2223.1007 -2223.1007 0.34080839 0.30505552 0.12158437 0.59578528 -2223.1007 0 1547500 -2223.1007 -2223.1007 0.018783162 0.018664459 0.021587373 0.016097653 -2223.1007 0 1547600 -2223.1007 -2223.1007 -0.00068484748 -0.003903243 -0.0037229734 0.0055716739 -2223.1007 0 1547700 -2223.1007 -2223.1007 0.0015706802 0.0023482168 0.0052732332 -0.0029094096 -2223.1007 0 1547800 -2223.1007 -2223.1007 2.8707714e-06 -3.8994319e-05 1.2968824e-05 3.4637809e-05 -2223.1007 0 1547900 -2223.1007 -2223.1007 1.3908902e-08 -2.1184786e-08 -1.5077e-08 7.7988493e-08 -2223.1007 0 1547944 -2223.1007 -2223.1007 -1.8574559e-08 -1.2778948e-07 -7.0869355e-08 1.4293516e-07 -2223.1007 0 Loop time of 1.51392 on 1 procs for 1008 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 = -2223.06668686 -2223.10068976 -2223.10068976 Force two-norm initial, final = 10.4591 7.35828e-10 Force max component initial, final = 10.1523 4.72392e-10 Final line search alpha, max atom move = 1 4.72392e-10 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.041 | 1.041 | 1.041 | 0.0 | 68.76 Neigh | 0.29308 | 0.29308 | 0.29308 | 0.0 | 19.36 Comm | 0.059628 | 0.059628 | 0.059628 | 0.0 | 3.94 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.06 Other | | 0.1191 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 340 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547944 -2223.8836 -2223.8836 -1230.9787 448.90889 -371.00218 -3770.8428 -2223.8836 0 1548000 -2223.9335 -2223.9335 -70.021083 -62.923611 -248.05871 100.91907 -2223.9335 0 1548100 -2223.936 -2223.936 30.026567 24.847968 14.425675 50.806059 -2223.936 0 1548200 -2223.9361 -2223.9361 2.1165901 3.6370767 0.5480754 2.1646181 -2223.9361 0 1548300 -2223.9361 -2223.9361 1.6314579 7.636791 6.4801422 -9.2225595 -2223.9361 0 1548400 -2223.9361 -2223.9361 -0.26006676 -0.31244657 0.55573027 -1.023484 -2223.9361 0 1548500 -2223.9361 -2223.9361 0.36208582 0.33812225 0.37550559 0.37262962 -2223.9361 0 1548600 -2223.9361 -2223.9361 -0.0041115508 0.0012126516 0.0017817574 -0.015329061 -2223.9361 0 1548688 -2223.9361 -2223.9361 0.00019624477 0.00017833357 -7.8787576e-06 0.00041827951 -2223.9361 0 Loop time of 1.18391 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.88358063 -2223.93610134 -2223.93610134 Force two-norm initial, final = 12.8396 1.85521e-06 Force max component initial, final = 12.4591 1.38205e-06 Final line search alpha, max atom move = 1 1.38205e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75215 | 0.75215 | 0.75215 | 0.0 | 63.53 Neigh | 0.29812 | 0.29812 | 0.29812 | 0.0 | 25.18 Comm | 0.047475 | 0.047475 | 0.047475 | 0.0 | 4.01 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.05 Other | | 0.08537 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 354 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548688 -2224.8578 -2224.8578 -1432.6232 503.0138 -439.02571 -4361.8578 -2224.8578 0 1548700 -2224.9164 -2224.9164 -57.831864 -94.241874 -108.93896 29.68524 -2224.9164 0 1548800 -2224.9286 -2224.9286 -124.01306 -78.557478 -415.38099 121.8993 -2224.9286 0 1548900 -2224.9299 -2224.9299 -23.258236 -58.473153 7.0881105 -18.389666 -2224.9299 0 1549000 -2224.9299 -2224.9299 0.99578918 4.0453231 -1.4712897 0.4133341 -2224.9299 0 1549100 -2224.9299 -2224.9299 -0.47938818 -0.53724596 0.90355297 -1.8044715 -2224.9299 0 1549200 -2224.9299 -2224.9299 -0.91908977 -0.88728298 -1.331723 -0.53826334 -2224.9299 0 1549300 -2224.9299 -2224.9299 0.05529317 -1.5031826 0.71545532 0.95360678 -2224.9299 0 1549400 -2224.9299 -2224.9299 0.01133665 0.016656101 0.0042776705 0.01307618 -2224.9299 0 1549477 -2224.9299 -2224.9299 0.0098061512 -0.0031340873 0.016170277 0.016382264 -2224.9299 0 Loop time of 1.35549 on 1 procs for 789 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.85781768 -2224.92988424 -2224.92988424 Force two-norm initial, final = 14.8504 0.000119407 Force max component initial, final = 14.4074 5.41128e-05 Final line search alpha, max atom move = 1 5.41128e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81139 | 0.81139 | 0.81139 | 0.0 | 59.86 Neigh | 0.39183 | 0.39183 | 0.39183 | 0.0 | 28.91 Comm | 0.058283 | 0.058283 | 0.058283 | 0.0 | 4.30 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.06 Other | | 0.0931 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 456 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549477 -2225.9607 -2225.9607 -1614.4596 531.74307 -505.0597 -4870.0621 -2225.9607 0 1549500 -2226.0392 -2226.0392 -423.41745 341.11287 -619.36251 -992.00271 -2226.0392 0 1549600 -2226.0489 -2226.0489 185.0514 345.86596 166.63774 42.650504 -2226.0489 0 1549700 -2226.0504 -2226.0504 -30.693128 1.2104104 -68.957931 -24.331863 -2226.0504 0 1549800 -2226.0505 -2226.0505 0.92962624 3.1801336 -2.4266013 2.0353464 -2226.0505 0 1549900 -2226.0505 -2226.0505 -0.03793344 0.30104788 -0.38513045 -0.029717746 -2226.0505 0 1550000 -2226.0505 -2226.0505 -0.13791119 -0.26282028 0.061702795 -0.21261609 -2226.0505 0 1550100 -2226.0505 -2226.0505 0.12426719 0.04316398 -0.16028961 0.4899272 -2226.0505 0 1550200 -2226.0505 -2226.0505 0.026193174 0.10517922 0.034047671 -0.06064737 -2226.0505 0 1550300 -2226.0505 -2226.0505 -2.911354e-06 -0.0007278994 0.00013993324 0.0005792321 -2226.0505 0 1550400 -2226.0505 -2226.0505 -5.0235131e-05 -6.6299817e-05 -5.0630366e-05 -3.3775208e-05 -2226.0505 0 1550500 -2226.0505 -2226.0505 -3.8339203e-06 -1.1944412e-05 2.7647377e-06 -2.3220865e-06 -2226.0505 0 1550515 -2226.0505 -2226.0505 -2.7088244e-07 3.3974536e-06 2.7295868e-06 -6.9396877e-06 -2226.0505 0 Loop time of 1.59227 on 1 procs for 1038 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 = -2225.96070095 -2226.05051314 -2226.05051314 Force two-norm initial, final = 16.5662 2.71065e-08 Force max component initial, final = 16.0802 2.29149e-08 Final line search alpha, max atom move = 1 2.29149e-08 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0595 | 1.0595 | 1.0595 | 0.0 | 66.54 Neigh | 0.34408 | 0.34408 | 0.34408 | 0.0 | 21.61 Comm | 0.066457 | 0.066457 | 0.066457 | 0.0 | 4.17 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.06 Other | | 0.1211 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 400 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550515 -2227.137 -2227.137 -1686.4356 535.22221 -581.34415 -5013.1847 -2227.137 0 1550600 -2227.2323 -2227.2323 118.03551 113.69832 67.112896 173.29531 -2227.2323 0 1550700 -2227.2348 -2227.2348 -1.3225539 -4.0009977 -33.011978 33.045314 -2227.2348 0 1550800 -2227.2348 -2227.2348 17.099952 9.7115793 23.964167 17.624111 -2227.2348 0 1550900 -2227.2348 -2227.2348 0.37686381 0.40881684 0.24872019 0.47305441 -2227.2348 0 1551000 -2227.2348 -2227.2348 -0.043112096 -1.9178215 -0.18650516 1.9749904 -2227.2348 0 1551100 -2227.2348 -2227.2348 0.14633217 0.047099086 0.25062652 0.14127091 -2227.2348 0 1551200 -2227.2348 -2227.2348 -0.19954869 -0.15293273 -0.098263812 -0.34744952 -2227.2348 0 1551300 -2227.2348 -2227.2348 0.27404484 0.23905214 0.13920806 0.44387432 -2227.2348 0 1551330 -2227.2348 -2227.2348 -0.16162516 -0.15462177 -0.17255477 -0.15769895 -2227.2348 0 Loop time of 1.39999 on 1 procs for 815 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 = -2227.13704636 -2227.23484978 -2227.23484978 Force two-norm initial, final = 17.0739 0.000996541 Force max component initial, final = 16.5463 0.000569337 Final line search alpha, max atom move = 1 0.000569337 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91695 | 0.91695 | 0.91695 | 0.0 | 65.50 Neigh | 0.32219 | 0.32219 | 0.32219 | 0.0 | 23.01 Comm | 0.05689 | 0.05689 | 0.05689 | 0.0 | 4.06 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.06 Other | | 0.103 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 Neighbor list builds = 359 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551330 -2228.2822 -2228.2822 -1601.9402 527.31822 -601.35872 -4731.7802 -2228.2822 0 1551400 -2228.3644 -2228.3644 -74.334447 -172.45944 -350.91236 300.36846 -2228.3644 0 1551500 -2228.3703 -2228.3703 18.51124 17.473492 -61.553817 99.614044 -2228.3703 0 1551600 -2228.3709 -2228.3709 -1.249508 -1.1185402 -2.4500486 -0.17993531 -2228.3709 0 1551700 -2228.3709 -2228.3709 2.4658365 6.800749 3.0085185 -2.411758 -2228.3709 0 1551800 -2228.3709 -2228.3709 1.7731082 -2.4181382 -0.19754553 7.9350085 -2228.3709 0 1551900 -2228.3709 -2228.3709 0.45958025 0.29871318 -0.0058330592 1.0858606 -2228.3709 0 1552000 -2228.3709 -2228.3709 0.033753664 -0.017329299 -0.23150302 0.35009331 -2228.3709 0 1552100 -2228.3709 -2228.3709 0.0060026927 0.012882568 0.0042879975 0.00083751233 -2228.3709 0 1552118 -2228.3709 -2228.3709 0.0093415591 0.01116853 0.0056912444 0.011164902 -2228.3709 0 Loop time of 1.39102 on 1 procs for 788 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 = -2228.28221396 -2228.37087484 -2228.37087484 Force two-norm initial, final = 16.1462 0.000130078 Force max component initial, final = 15.6112 3.6838e-05 Final line search alpha, max atom move = 1 3.6838e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81016 | 0.81016 | 0.81016 | 0.0 | 58.24 Neigh | 0.42804 | 0.42804 | 0.42804 | 0.0 | 30.77 Comm | 0.058406 | 0.058406 | 0.058406 | 0.0 | 4.20 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.05 Other | | 0.09359 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 Neighbor list builds = 498 Dangerous builds = 349 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552118 -2229.2355 -2229.2355 -1330.4913 458.98944 -557.31632 -3893.1471 -2229.2355 0 1552200 -2229.2933 -2229.2933 20.223165 38.979895 34.108532 -12.418932 -2229.2933 0 1552300 -2229.2944 -2229.2944 0.59944579 7.5801483 9.3599486 -15.14176 -2229.2944 0 1552400 -2229.2944 -2229.2944 -27.743771 -17.259943 -15.878711 -50.092658 -2229.2944 0 1552500 -2229.2945 -2229.2945 0.21665151 -0.72929515 1.1126482 0.26660148 -2229.2945 0 1552600 -2229.2945 -2229.2945 -3.4494105 -2.275962 -5.4570579 -2.6152117 -2229.2945 0 1552700 -2229.2945 -2229.2945 0.0030972957 -0.063424667 0.0033548185 0.069361735 -2229.2945 0 1552734 -2229.2945 -2229.2945 -0.0039263817 -0.13201698 0.017941744 0.10229609 -2229.2945 0 Loop time of 1.05724 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.23547473 -2229.29445553 -2229.29445553 Force two-norm initial, final = 13.3154 0.000560482 Force max component initial, final = 12.8396 0.000435199 Final line search alpha, max atom move = 1 0.000435199 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62804 | 0.62804 | 0.62804 | 0.0 | 59.40 Neigh | 0.312 | 0.312 | 0.312 | 0.0 | 29.51 Comm | 0.044877 | 0.044877 | 0.044877 | 0.0 | 4.24 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.05 Other | | 0.07168 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 Neighbor list builds = 370 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552734 -2229.7924 -2229.7924 -721.68118 411.45775 -410.63727 -2165.864 -2229.7924 0 1552800 -2229.8103 -2229.8103 -7.460673 -0.22800442 -1.2321775 -20.921837 -2229.8103 0 1552900 -2229.811 -2229.811 7.1098604 -10.613078 32.95652 -1.0138611 -2229.811 0 1553000 -2229.811 -2229.811 -0.17868591 4.8818485 -2.7864032 -2.631503 -2229.811 0 1553100 -2229.811 -2229.811 -0.022760188 -0.95087131 1.4360678 -0.5534771 -2229.811 0 1553200 -2229.811 -2229.811 0.038324058 0.0063280986 -0.36237225 0.47101633 -2229.811 0 1553300 -2229.811 -2229.811 0.080382295 0.017384012 0.14458857 0.079174303 -2229.811 0 1553400 -2229.811 -2229.811 0.1016123 0.19956767 0.0054441815 0.099825052 -2229.811 0 1553500 -2229.811 -2229.811 0.0012864359 0.0032375811 0.0019108945 -0.0012891679 -2229.811 0 1553595 -2229.811 -2229.811 -0.0055541428 -0.0042419679 -0.0062856853 -0.0061347752 -2229.811 0 Loop time of 1.28698 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.79240599 -2229.81103059 -2229.81103059 Force two-norm initial, final = 7.5431 4.39479e-05 Force max component initial, final = 7.14092 2.07223e-05 Final line search alpha, max atom move = 1 2.07223e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87472 | 0.87472 | 0.87472 | 0.0 | 67.97 Neigh | 0.26248 | 0.26248 | 0.26248 | 0.0 | 20.40 Comm | 0.050434 | 0.050434 | 0.050434 | 0.0 | 3.92 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.06 Other | | 0.09845 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 312 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553595 -2229.7735 -2229.7735 60.750842 256.11345 -216.45925 142.59833 -2229.7735 0 1553600 -2229.7736 -2229.7736 -82.11468 -145.99558 -3.2490769 -97.099381 -2229.7736 0 1553700 -2229.7736 -2229.7736 0.64761944 0.80309877 0.88828856 0.25147098 -2229.7736 0 1553800 -2229.7736 -2229.7736 0.0062036361 -0.015609163 0.020855531 0.013364541 -2229.7736 0 1553900 -2229.7736 -2229.7736 0.008271522 0.021938907 0.0088921901 -0.0060165309 -2229.7736 0 1554000 -2229.7736 -2229.7736 -6.4912705e-06 -4.8163793e-06 -1.0963982e-05 -3.6934498e-06 -2229.7736 0 1554001 -2229.7736 -2229.7736 5.3018512e-05 4.0622075e-05 5.9633055e-05 5.8800407e-05 -2229.7736 0 Loop time of 0.582893 on 1 procs for 406 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.77348236 -2229.77357943 -2229.77357943 Force two-norm initial, final = 1.20508 3.25056e-07 Force max component initial, final = 0.844284 1.9659e-07 Final line search alpha, max atom move = 1 1.9659e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43476 | 0.43476 | 0.43476 | 0.0 | 74.59 Neigh | 0.075089 | 0.075089 | 0.075089 | 0.0 | 12.88 Comm | 0.021989 | 0.021989 | 0.021989 | 0.0 | 3.77 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.07 Other | | 0.05058 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554001 -2229.1446 -2229.1446 948.46351 103.45514 27.050642 2714.8848 -2229.1446 0 1554100 -2229.1702 -2229.1702 -19.924675 -12.573162 -29.711667 -17.489195 -2229.1702 0 1554200 -2229.1705 -2229.1705 -0.61125212 -7.5770295 4.82092 0.92235308 -2229.1705 0 1554300 -2229.1705 -2229.1705 1.0140007 2.4810233 -1.6452315 2.2062104 -2229.1705 0 1554400 -2229.1705 -2229.1705 0.77701497 0.89904857 1.0371027 0.39489364 -2229.1705 0 1554500 -2229.1705 -2229.1705 -0.35831424 -0.28475307 -0.20578887 -0.58440079 -2229.1705 0 1554600 -2229.1705 -2229.1705 0.14068495 0.014351075 0.17559812 0.23210566 -2229.1705 0 1554700 -2229.1705 -2229.1705 -0.13905706 -0.21329796 0.0091487549 -0.21302199 -2229.1705 0 1554746 -2229.1705 -2229.1705 0.016156531 0.025150663 0.0041847131 0.019134216 -2229.1705 0 Loop time of 1.18828 on 1 procs for 745 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 = -2229.14456713 -2229.17052141 -2229.17052141 Force two-norm initial, final = 9.14721 0.000108883 Force max component initial, final = 8.94979 8.29308e-05 Final line search alpha, max atom move = 1 8.29308e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76425 | 0.76425 | 0.76425 | 0.0 | 64.32 Neigh | 0.28804 | 0.28804 | 0.28804 | 0.0 | 24.24 Comm | 0.048352 | 0.048352 | 0.048352 | 0.0 | 4.07 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.06 Other | | 0.08681 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 Neighbor list builds = 338 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554746 -2228.0555 -2228.0555 1642.6446 -145.78513 230.95539 4842.7636 -2228.0555 0 1554800 -2228.1322 -2228.1322 8.0732737 -10.370557 80.732556 -46.142177 -2228.1322 0 1554900 -2228.1348 -2228.1348 -23.279326 -13.439015 -23.746348 -32.652614 -2228.1348 0 1555000 -2228.1349 -2228.1349 6.2753702 10.685957 2.0090593 6.131094 -2228.1349 0 1555100 -2228.1349 -2228.1349 -2.2796317 -5.8457584 -4.0399358 3.0467992 -2228.1349 0 1555200 -2228.1349 -2228.1349 -0.98270414 -0.5035171 -1.0591647 -1.3854306 -2228.1349 0 1555300 -2228.1349 -2228.1349 -0.36299001 0.3162369 -0.27219683 -1.1330101 -2228.1349 0 1555400 -2228.1349 -2228.1349 -0.97773379 -1.9610495 -0.37069222 -0.60145964 -2228.1349 0 1555500 -2228.1349 -2228.1349 -0.0015494217 0.018081465 0.029209569 -0.051939298 -2228.1349 0 1555600 -2228.1349 -2228.1349 0.0006960861 -0.0017200652 -0.00012805845 0.0039363819 -2228.1349 0 1555700 -2228.1349 -2228.1349 0.00035250202 0.0010547775 0.00022545194 -0.00022272334 -2228.1349 0 1555800 -2228.1349 -2228.1349 -0.00013187747 8.2517363e-05 8.1300255e-05 -0.00055945002 -2228.1349 0 1555900 -2228.1349 -2228.1349 -8.5815894e-06 1.6107162e-05 -2.7754874e-05 -1.4097056e-05 -2228.1349 0 1556000 -2228.1349 -2228.1349 2.7022496e-07 3.1599274e-07 1.7077949e-07 3.2390265e-07 -2228.1349 0 1556086 -2228.1349 -2228.1349 -6.5564007e-09 -1.9643306e-08 -3.3966694e-08 3.3940798e-08 -2228.1349 0 Loop time of 1.9622 on 1 procs for 1340 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 = -2228.05552677 -2228.13493919 -2228.13493919 Force two-norm initial, final = 16.3335 1.8824e-10 Force max component initial, final = 15.9675 1.12026e-10 Final line search alpha, max atom move = 1 1.12026e-10 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3845 | 1.3845 | 1.3845 | 0.0 | 70.56 Neigh | 0.34069 | 0.34069 | 0.34069 | 0.0 | 17.36 Comm | 0.079021 | 0.079021 | 0.079021 | 0.0 | 4.03 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.07 Other | | 0.1565 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 392 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556086 -2226.7401 -2226.7401 2087.072 -305.82985 361.87708 6205.1689 -2226.7401 0 1556100 -2226.84 -2226.84 72.381346 -149.43601 3.0905949 363.48946 -2226.84 0 1556200 -2226.8635 -2226.8635 -14.506902 -21.28677 -13.792652 -8.4412841 -2226.8635 0 1556300 -2226.8639 -2226.8639 16.733149 27.850511 -23.206035 45.55497 -2226.8639 0 1556400 -2226.864 -2226.864 2.7413201 4.3009255 11.760837 -7.8378019 -2226.864 0 1556500 -2226.864 -2226.864 3.0147618 6.2563225 4.2594127 -1.4714497 -2226.864 0 1556600 -2226.8641 -2226.8641 -7.1762797 -2.7827444 -17.430252 -1.315843 -2226.8641 0 1556700 -2226.8641 -2226.8641 -0.60548029 -0.70260076 -0.77871369 -0.33512641 -2226.8641 0 1556800 -2226.8641 -2226.8641 0.22905359 0.23184874 -0.4873737 0.94268572 -2226.8641 0 1556900 -2226.8641 -2226.8641 0.023681612 0.10153354 0.02283817 -0.053326872 -2226.8641 0 1557000 -2226.8641 -2226.8641 -0.015674952 -0.07130919 -0.032358639 0.056642972 -2226.8641 0 1557100 -2226.8641 -2226.8641 0.10536584 0.10070431 0.17310023 0.042292978 -2226.8641 0 1557200 -2226.8641 -2226.8641 -0.010703904 0.043361094 -0.024634855 -0.050837952 -2226.8641 0 1557300 -2226.8641 -2226.8641 -0.00018657869 -0.00035539592 -0.00017754186 -2.679829e-05 -2226.8641 0 1557400 -2226.8641 -2226.8641 -1.3342168e-05 5.0645987e-05 1.5007682e-05 -0.00010568017 -2226.8641 0 1557500 -2226.8641 -2226.8641 6.3752516e-06 4.6860224e-06 5.8909872e-06 8.5487452e-06 -2226.8641 0 1557579 -2226.8641 -2226.8641 8.0804079e-08 -4.1039497e-07 2.104785e-07 4.4232871e-07 -2226.8641 0 Loop time of 2.18598 on 1 procs for 1493 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 = -2226.74010069 -2226.86405294 -2226.86405294 Force two-norm initial, final = 20.95 2.18131e-09 Force max component initial, final = 20.4662 1.45881e-09 Final line search alpha, max atom move = 1 1.45881e-09 Iterations, force evaluations = 1493 2986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5588 | 1.5588 | 1.5588 | 0.0 | 71.31 Neigh | 0.36032 | 0.36032 | 0.36032 | 0.0 | 16.48 Comm | 0.087047 | 0.087047 | 0.087047 | 0.0 | 3.98 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.06 Other | | 0.1781 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 411 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557579 -2225.3903 -2225.3903 2233.4125 -415.90094 415.40626 6700.7323 -2225.3903 0 1557600 -2225.5159 -2225.5159 -1466.9409 -2350.0074 -1475.9975 -574.81781 -2225.5159 0 1557700 -2225.5293 -2225.5293 -1.9482375 -16.715653 1.8204791 9.0504615 -2225.5293 0 1557800 -2225.5304 -2225.5304 69.961444 -14.85304 91.968556 132.76881 -2225.5304 0 1557900 -2225.5306 -2225.5306 -2.8047897 -3.1806171 -4.0393538 -1.1943983 -2225.5306 0 1558000 -2225.5306 -2225.5306 0.45305574 0.609485 0.29899171 0.45069052 -2225.5306 0 1558100 -2225.5306 -2225.5306 -0.43942278 -0.021850294 -0.31925512 -0.97716292 -2225.5306 0 1558192 -2225.5306 -2225.5306 0.018874549 -0.0045333757 0.026668624 0.0344884 -2225.5306 0 Loop time of 1.11824 on 1 procs for 613 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 = -2225.39027108 -2225.53064658 -2225.53064658 Force two-norm initial, final = 22.6417 0.000153866 Force max component initial, final = 22.11 0.000113792 Final line search alpha, max atom move = 1 0.000113792 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62598 | 0.62598 | 0.62598 | 0.0 | 55.98 Neigh | 0.36872 | 0.36872 | 0.36872 | 0.0 | 32.97 Comm | 0.049931 | 0.049931 | 0.049931 | 0.0 | 4.47 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.05 Other | | 0.07292 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 436 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558192 -2224.1214 -2224.1214 2154.3759 -505.91075 416.94289 6552.0954 -2224.1214 0 1558200 -2224.2116 -2224.2116 -259.99815 -127.25722 -144.51829 -508.21895 -2224.2116 0 1558300 -2224.2525 -2224.2525 -111.98234 -72.990492 -59.737659 -203.21888 -2224.2525 0 1558400 -2224.2534 -2224.2534 6.2837621 5.9285522 9.5799263 3.3428076 -2224.2534 0 1558500 -2224.2535 -2224.2535 -11.396681 8.5767632 -24.965093 -17.801712 -2224.2535 0 1558600 -2224.2535 -2224.2535 -0.96323181 -4.0595523 1.5118505 -0.34199363 -2224.2535 0 1558700 -2224.2535 -2224.2535 0.082405329 -1.7408914 0.7031848 1.2849226 -2224.2535 0 1558800 -2224.2535 -2224.2535 0.34808582 0.21479734 0.42366524 0.40579488 -2224.2535 0 1558900 -2224.2535 -2224.2535 -0.25407744 -0.14709792 -0.64858278 0.033448385 -2224.2535 0 1559000 -2224.2535 -2224.2535 0.00051748674 -0.0032025159 -0.0029971802 0.0077521563 -2224.2535 0 1559100 -2224.2535 -2224.2535 0.00052941944 0.0072373724 0.0050509621 -0.010700076 -2224.2535 0 1559200 -2224.2535 -2224.2535 0.0036541618 0.0039958357 0.0045279457 0.002438704 -2224.2535 0 1559300 -2224.2535 -2224.2535 6.9717153e-06 -5.3866583e-05 0.00010436537 -2.9583646e-05 -2224.2535 0 1559303 -2224.2535 -2224.2535 -1.1559663e-06 5.0674396e-05 1.2214837e-05 -6.6357132e-05 -2224.2535 0 Loop time of 1.68201 on 1 procs for 1111 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.12137149 -2224.25353107 -2224.25353107 Force two-norm initial, final = 22.1628 3.28706e-07 Force max component initial, final = 21.6293 2.19044e-07 Final line search alpha, max atom move = 1 2.19044e-07 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.131 | 1.131 | 1.131 | 0.0 | 67.24 Neigh | 0.35091 | 0.35091 | 0.35091 | 0.0 | 20.86 Comm | 0.06847 | 0.06847 | 0.06847 | 0.0 | 4.07 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.06 Other | | 0.1304 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 419 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559303 -2222.9937 -2222.9937 1987.8618 -491.34246 419.68007 6035.2478 -2222.9937 0 1559400 -2223.1033 -2223.1033 -65.448794 -79.070583 -38.930038 -78.345762 -2223.1033 0 1559500 -2223.1045 -2223.1045 1.3971414 5.7286027 1.4995119 -3.0366904 -2223.1045 0 1559600 -2223.1045 -2223.1045 0.12542102 -3.6668379 1.8437936 2.1993073 -2223.1045 0 1559700 -2223.1045 -2223.1045 1.9668485 0.44736812 6.9088327 -1.4556554 -2223.1045 0 1559800 -2223.1045 -2223.1045 -0.45322911 0.51076279 -1.1165904 -0.7538597 -2223.1045 0 1559900 -2223.1045 -2223.1045 1.2289318 2.8825579 0.45755329 0.34668415 -2223.1045 0 1560000 -2223.1045 -2223.1045 -0.0038935196 0.014573753 -0.041601002 0.01534669 -2223.1045 0 1560100 -2223.1045 -2223.1045 -0.000311057 -0.013676751 -0.0054201543 0.018163734 -2223.1045 0 1560200 -2223.1045 -2223.1045 -0.00012661687 1.8755841e-05 -0.00032165393 -7.6952539e-05 -2223.1045 0 1560300 -2223.1045 -2223.1045 -2.7268189e-07 3.3325389e-06 -2.7018392e-06 -1.4487453e-06 -2223.1045 0 1560328 -2223.1045 -2223.1045 -2.9031006e-07 -5.708576e-08 7.5662198e-08 -8.8950662e-07 -2223.1045 0 Loop time of 1.57259 on 1 procs for 1025 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 = -2222.99372164 -2223.10450605 -2223.10450605 Force two-norm initial, final = 20.4244 4.03482e-09 Force max component initial, final = 19.9322 2.93765e-09 Final line search alpha, max atom move = 1 2.93765e-09 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 67.90 Neigh | 0.3178 | 0.3178 | 0.3178 | 0.0 | 20.21 Comm | 0.063023 | 0.063023 | 0.063023 | 0.0 | 4.01 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.06 Other | | 0.1229 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 370 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560328 -2222.0325 -2222.0325 1683.4162 -480.55563 332.77295 5198.0313 -2222.0325 0 1560400 -2222.1146 -2222.1146 -203.15621 -210.05837 -267.88044 -131.52981 -2222.1146 0 1560500 -2222.1158 -2222.1158 0.87993947 -2.739477 3.3561873 2.0231081 -2222.1158 0 1560600 -2222.1158 -2222.1158 -1.619328 -8.4081206 1.8296051 1.7205315 -2222.1158 0 1560700 -2222.1158 -2222.1158 -0.18956222 -0.42058034 0.025702975 -0.1738093 -2222.1158 0 1560800 -2222.1158 -2222.1158 -0.00093864829 -0.1628 -0.035648441 0.19563249 -2222.1158 0 1560878 -2222.1158 -2222.1158 0.098768209 0.11715151 0.09886073 0.08029239 -2222.1158 0 Loop time of 0.975231 on 1 procs for 550 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.03251467 -2222.11581181 -2222.11581181 Force two-norm initial, final = 17.6064 0.000577942 Force max component initial, final = 17.1747 0.000387248 Final line search alpha, max atom move = 1 0.000387248 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56948 | 0.56948 | 0.56948 | 0.0 | 58.39 Neigh | 0.29544 | 0.29544 | 0.29544 | 0.0 | 30.29 Comm | 0.042643 | 0.042643 | 0.042643 | 0.0 | 4.37 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.05 Other | | 0.06707 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 338 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560878 -2221.2428 -2221.2428 1401.8755 -423.37629 276.04463 4352.9581 -2221.2428 0 1560900 -2221.2938 -2221.2938 419.91474 -404.35681 735.93105 928.16997 -2221.2938 0 1561000 -2221.3003 -2221.3003 11.772555 -82.612382 97.683453 20.246594 -2221.3003 0 1561100 -2221.3008 -2221.3008 11.896601 23.308188 -1.9888517 14.370468 -2221.3008 0 1561200 -2221.3008 -2221.3008 -0.77778397 -1.27221 -0.66483104 -0.39631091 -2221.3008 0 1561300 -2221.3008 -2221.3008 3.6923107 4.4593991 1.338088 5.2794452 -2221.3008 0 1561400 -2221.3008 -2221.3008 0.10025106 0.25890588 -0.19823175 0.24007905 -2221.3008 0 1561500 -2221.3008 -2221.3008 0.33832757 -0.02068258 0.70707855 0.32858674 -2221.3008 0 1561600 -2221.3008 -2221.3008 -0.090379015 -0.14992675 -0.046881514 -0.074328784 -2221.3008 0 1561700 -2221.3008 -2221.3008 0.010147147 0.045607379 0.0019673214 -0.01713326 -2221.3008 0 1561800 -2221.3008 -2221.3008 0.00050055365 0.00076915823 -0.00020365522 0.00093615795 -2221.3008 0 1561900 -2221.3008 -2221.3008 0.00079968431 0.00052377656 0.0013128393 0.00056243706 -2221.3008 0 1561945 -2221.3008 -2221.3008 -4.9645433e-05 -3.4231757e-05 -6.4993131e-05 -4.9711411e-05 -2221.3008 0 Loop time of 1.65405 on 1 procs for 1067 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.24278194 -2221.30081375 -2221.30081375 Force two-norm initial, final = 14.7459 5.96563e-07 Force max component initial, final = 14.388 2.14887e-07 Final line search alpha, max atom move = 1 2.14887e-07 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0878 | 1.0878 | 1.0878 | 0.0 | 65.76 Neigh | 0.37224 | 0.37224 | 0.37224 | 0.0 | 22.50 Comm | 0.068257 | 0.068257 | 0.068257 | 0.0 | 4.13 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.06 Other | | 0.1246 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 420 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561945 -2220.6253 -2220.6253 1086.3284 -345.2068 207.09392 3397.098 -2220.6253 0 1562000 -2220.6598 -2220.6598 56.885059 -399.67287 53.037006 517.29105 -2220.6598 0 1562100 -2220.6613 -2220.6613 2.1771499 16.357674 13.390797 -23.217021 -2220.6613 0 1562200 -2220.6614 -2220.6614 -6.4192959 -8.1505567 -9.663463 -1.443868 -2220.6614 0 1562300 -2220.6614 -2220.6614 -0.44382919 -0.096175905 -0.93516042 -0.30015125 -2220.6614 0 1562400 -2220.6614 -2220.6614 0.022701932 0.29749387 -0.036669436 -0.19271864 -2220.6614 0 1562500 -2220.6614 -2220.6614 -0.21694675 -0.47602154 -0.22877033 0.053951629 -2220.6614 0 1562571 -2220.6614 -2220.6614 -0.030416145 -0.054158714 0.0073565432 -0.044446263 -2220.6614 0 Loop time of 1.07987 on 1 procs for 626 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 = -2220.6253228 -2220.66137491 -2220.66137491 Force two-norm initial, final = 11.5136 0.000280692 Force max component initial, final = 11.2322 0.000179122 Final line search alpha, max atom move = 1 0.000179122 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65859 | 0.65859 | 0.65859 | 0.0 | 60.99 Neigh | 0.2925 | 0.2925 | 0.2925 | 0.0 | 27.09 Comm | 0.046608 | 0.046608 | 0.046608 | 0.0 | 4.32 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.05 Other | | 0.08147 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 344 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562571 -2220.1769 -2220.1769 774.52646 -284.10906 148.54444 2459.144 -2220.1769 0 1562600 -2220.1941 -2220.1941 175.57472 260.1994 -121.39434 387.91909 -2220.1941 0 1562700 -2220.196 -2220.196 -76.53064 -122.84727 -119.35362 12.608964 -2220.196 0 1562800 -2220.1961 -2220.1961 -8.3060967 7.4665126 -13.410999 -18.973804 -2220.1961 0 1562900 -2220.1961 -2220.1961 2.2823767 3.810824 0.87674377 2.1595624 -2220.1961 0 1563000 -2220.1961 -2220.1961 0.38099164 0.51585277 0.23908704 0.38803509 -2220.1961 0 1563100 -2220.1961 -2220.1961 0.17550696 0.82192298 -0.41127355 0.11587144 -2220.1961 0 1563200 -2220.1961 -2220.1961 0.002299158 0.010501197 0.12851535 -0.13211908 -2220.1961 0 1563300 -2220.1961 -2220.1961 -0.0036226455 -0.0068982028 -0.037350323 0.033380589 -2220.1961 0 1563400 -2220.1961 -2220.1961 -6.8190437e-06 -8.5707715e-05 4.2588092e-05 2.2662493e-05 -2220.1961 0 1563417 -2220.1961 -2220.1961 2.9600716e-05 -0.00010048291 -8.0192382e-07 0.00019008698 -2220.1961 0 Loop time of 1.31803 on 1 procs for 846 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 = -2220.1768974 -2220.19609313 -2220.19609313 Force two-norm initial, final = 8.34726 7.18223e-07 Force max component initial, final = 8.13305 6.28667e-07 Final line search alpha, max atom move = 1 6.28667e-07 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88175 | 0.88175 | 0.88175 | 0.0 | 66.90 Neigh | 0.27863 | 0.27863 | 0.27863 | 0.0 | 21.14 Comm | 0.05492 | 0.05492 | 0.05492 | 0.0 | 4.17 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.06 Other | | 0.1017 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 320 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563417 -2219.8945 -2219.8945 503.25085 -169.66874 105.92198 1573.4993 -2219.8945 0 1563500 -2219.9022 -2219.9022 -36.970496 169.89719 -129.35794 -151.45074 -2219.9022 0 1563600 -2219.9023 -2219.9023 -6.9717627 -10.063763 -8.5548153 -2.2967098 -2219.9023 0 1563700 -2219.9023 -2219.9023 -0.1109636 -2.9212106 1.043187 1.5451328 -2219.9023 0 1563800 -2219.9023 -2219.9023 -2.2699779 -1.7475191 -2.3633265 -2.6990882 -2219.9023 0 1563880 -2219.9023 -2219.9023 0.1061013 0.080809408 0.12968052 0.10781397 -2219.9023 0 Loop time of 0.79492 on 1 procs for 463 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 = -2219.89450956 -2219.90231329 -2219.90231329 Force two-norm initial, final = 5.33626 0.000776434 Force max component initial, final = 5.20498 0.000429019 Final line search alpha, max atom move = 1 0.000429019 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47982 | 0.47982 | 0.47982 | 0.0 | 60.36 Neigh | 0.22371 | 0.22371 | 0.22371 | 0.0 | 28.14 Comm | 0.034897 | 0.034897 | 0.034897 | 0.0 | 4.39 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.06 Other | | 0.05597 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48135 ave 48135 max 48135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48135 Ave neighs/atom = 414.957 Neighbor list builds = 260 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563880 -2219.776 -2219.776 218.74374 -47.942508 41.582646 662.59108 -2219.776 0 1563900 -2219.7772 -2219.7772 -56.225514 -144.85031 -22.699289 -1.1269394 -2219.7772 0 1564000 -2219.7774 -2219.7774 15.459593 28.496188 9.4390154 8.4435749 -2219.7774 0 1564100 -2219.7774 -2219.7774 -0.26947915 -0.1439773 -0.18531376 -0.47914638 -2219.7774 0 1564200 -2219.7774 -2219.7774 0.019276464 -0.023709468 0.13520985 -0.05367099 -2219.7774 0 1564300 -2219.7774 -2219.7774 0.0053842243 -0.03189683 0.055555459 -0.0075059561 -2219.7774 0 1564400 -2219.7774 -2219.7774 0.00049958081 -0.0018694839 0.0030689062 0.00029932005 -2219.7774 0 1564500 -2219.7774 -2219.7774 7.6242548e-05 -0.00024268503 0.00025249693 0.00021891575 -2219.7774 0 1564542 -2219.7774 -2219.7774 0.00010303092 0.0001649386 4.5422556e-06 0.00013961191 -2219.7774 0 Loop time of 0.928644 on 1 procs for 662 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 = -2219.77599169 -2219.77741314 -2219.77741314 Force two-norm initial, final = 2.24012 1.0008e-06 Force max component initial, final = 2.19206 5.457e-07 Final line search alpha, max atom move = 1 5.457e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6769 | 0.6769 | 0.6769 | 0.0 | 72.89 Neigh | 0.13804 | 0.13804 | 0.13804 | 0.0 | 14.86 Comm | 0.036355 | 0.036355 | 0.036355 | 0.0 | 3.91 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.07 Other | | 0.07658 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 156 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564542 -2219.8201 -2219.8201 -74.249816 16.701643 -6.2673406 -233.18375 -2219.8201 0 1564600 -2219.8203 -2219.8203 1.1706984 -6.5684639 10.623002 -0.54244283 -2219.8203 0 1564700 -2219.8203 -2219.8203 -10.880529 3.1482631 -24.238915 -11.550934 -2219.8203 0 1564800 -2219.8203 -2219.8203 0.31670168 0.18948607 0.39768665 0.36293232 -2219.8203 0 1564900 -2219.8203 -2219.8203 0.016219203 0.025124114 0.003430415 0.020103079 -2219.8203 0 1565000 -2219.8203 -2219.8203 -0.002458925 -6.7881112e-05 0.0035655375 -0.010874431 -2219.8203 0 1565100 -2219.8203 -2219.8203 -0.00086513912 -0.000938703 -0.0014662208 -0.00019049353 -2219.8203 0 1565200 -2219.8203 -2219.8203 -9.1781438e-06 -2.6091397e-05 -6.4151223e-05 6.2708189e-05 -2219.8203 0 1565280 -2219.8203 -2219.8203 2.5092634e-06 2.3417353e-06 8.9262197e-07 4.293433e-06 -2219.8203 0 Loop time of 1.04135 on 1 procs for 738 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 = -2219.82014028 -2219.82030199 -2219.82030199 Force two-norm initial, final = 0.785388 1.78478e-08 Force max component initial, final = 0.771487 1.42048e-08 Final line search alpha, max atom move = 1 1.42048e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76126 | 0.76126 | 0.76126 | 0.0 | 73.10 Neigh | 0.15028 | 0.15028 | 0.15028 | 0.0 | 14.43 Comm | 0.041086 | 0.041086 | 0.041086 | 0.0 | 3.95 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.07 Other | | 0.08788 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 180 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565280 -2220.0278 -2220.0278 -327.62959 138.89477 -64.314811 -1057.4687 -2220.0278 0 1565300 -2220.0311 -2220.0311 5.760856 49.22906 17.974502 -49.920994 -2220.0311 0 1565400 -2220.0315 -2220.0315 -56.301318 -48.531393 -87.21378 -33.158781 -2220.0315 0 1565500 -2220.0316 -2220.0316 -0.22260924 0.68636104 -0.94577803 -0.40841073 -2220.0316 0 1565600 -2220.0316 -2220.0316 -0.069416497 0.41022439 -0.54385985 -0.074614029 -2220.0316 0 1565700 -2220.0316 -2220.0316 0.72405954 1.8502087 -0.3155016 0.6374715 -2220.0316 0 1565800 -2220.0316 -2220.0316 -0.025613733 0.10516713 -0.12091002 -0.061098313 -2220.0316 0 1565900 -2220.0316 -2220.0316 -0.0061490989 0.0088550007 -0.027232513 -6.9784688e-05 -2220.0316 0 1566000 -2220.0316 -2220.0316 -0.00042742229 -0.00050739594 1.4858232e-05 -0.00078972917 -2220.0316 0 1566100 -2220.0316 -2220.0316 -1.2400102e-05 2.0856507e-05 -3.2624198e-05 -2.5432615e-05 -2220.0316 0 1566200 -2220.0316 -2220.0316 1.2657092e-08 -2.9400029e-08 -1.2416539e-08 7.9787843e-08 -2220.0316 0 1566300 -2220.0316 -2220.0316 4.6880164e-08 8.1005335e-08 2.0659929e-08 3.8975228e-08 -2220.0316 0 1566329 -2220.0316 -2220.0316 1.0924897e-09 -2.581799e-08 8.1217367e-09 2.0973722e-08 -2220.0316 0 Loop time of 1.44897 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.02778467 -2220.0315871 -2220.0315871 Force two-norm initial, final = 3.59651 1.37473e-10 Force max component initial, final = 3.49856 8.54088e-11 Final line search alpha, max atom move = 1 8.54088e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0844 | 1.0844 | 1.0844 | 0.0 | 74.84 Neigh | 0.18169 | 0.18169 | 0.18169 | 0.0 | 12.54 Comm | 0.056796 | 0.056796 | 0.056796 | 0.0 | 3.92 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.07 Other | | 0.1248 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 218 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566329 -2220.3996 -2220.3996 -596.09219 214.2004 -114.46459 -1888.0124 -2220.3996 0 1566400 -2220.4115 -2220.4115 2.0876425 2.3809676 12.118103 -8.2361434 -2220.4115 0 1566500 -2220.4119 -2220.4119 64.763714 61.253647 39.588568 93.448926 -2220.4119 0 1566600 -2220.4119 -2220.4119 -1.4696058 -0.76600976 0.92236175 -4.5651695 -2220.4119 0 1566700 -2220.4119 -2220.4119 -1.8997098 -1.712024 3.480158 -7.4672635 -2220.4119 0 1566800 -2220.4119 -2220.4119 0.19076053 0.073271143 0.19980035 0.29921011 -2220.4119 0 1566900 -2220.4119 -2220.4119 -0.10185283 -0.0036643645 -0.11492218 -0.18697195 -2220.4119 0 1567000 -2220.4119 -2220.4119 4.9140626e-06 -0.00082579006 -0.00018145466 0.0010219869 -2220.4119 0 1567031 -2220.4119 -2220.4119 -0.00054085853 -0.0012960742 0.00015273023 -0.0004792316 -2220.4119 0 Loop time of 1.10643 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 = -2220.39959661 -2220.41189119 -2220.41189119 Force two-norm initial, final = 6.40686 5.0734e-06 Force max component initial, final = 6.24582 4.28686e-06 Final line search alpha, max atom move = 1 4.28686e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72288 | 0.72288 | 0.72288 | 0.0 | 65.33 Neigh | 0.25295 | 0.25295 | 0.25295 | 0.0 | 22.86 Comm | 0.04644 | 0.04644 | 0.04644 | 0.0 | 4.20 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.06 Other | | 0.08333 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 301 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567031 -2220.9387 -2220.9387 -853.43297 283.84395 -157.47845 -2686.6644 -2220.9387 0 1567100 -2220.963 -2220.963 8.5628434 10.502 28.989825 -13.803295 -2220.963 0 1567200 -2220.964 -2220.964 19.85801 -42.338716 -3.998505 105.91125 -2220.964 0 1567300 -2220.9641 -2220.9641 0.9201395 0.56012437 1.396624 0.80367015 -2220.9641 0 1567400 -2220.9641 -2220.9641 -18.943391 -21.652355 -9.7313017 -25.446517 -2220.9641 0 1567500 -2220.9641 -2220.9641 -0.43263246 -0.10889535 -1.3226128 0.13361075 -2220.9641 0 1567573 -2220.9641 -2220.9641 0.055434828 0.18409425 0.18721314 -0.20500291 -2220.9641 0 Loop time of 0.947662 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.93871389 -2220.96413496 -2220.96413496 Force two-norm initial, final = 9.1085 0.00119651 Force max component initial, final = 8.88649 0.000678076 Final line search alpha, max atom move = 1 0.000678076 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55047 | 0.55047 | 0.55047 | 0.0 | 58.09 Neigh | 0.29126 | 0.29126 | 0.29126 | 0.0 | 30.73 Comm | 0.041888 | 0.041888 | 0.041888 | 0.0 | 4.42 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.05 Other | | 0.06347 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 347 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567573 -2221.649 -2221.649 -1131.4198 318.06333 -233.09229 -3479.2305 -2221.649 0 1567600 -2221.6874 -2221.6874 -111.03085 -747.51705 479.86133 -65.436839 -2221.6874 0 1567700 -2221.692 -2221.692 -17.59327 -32.823423 20.765752 -40.722138 -2221.692 0 1567800 -2221.6922 -2221.6922 -2.9301154 -0.12610255 -8.9070583 0.24281468 -2221.6922 0 1567900 -2221.6922 -2221.6922 2.5524944 2.0676651 3.0963858 2.4934325 -2221.6922 0 1568000 -2221.6922 -2221.6922 -0.49132579 -0.53163309 0.21228358 -1.1546278 -2221.6922 0 1568100 -2221.6922 -2221.6922 0.34275488 0.19299645 -0.097911607 0.93317979 -2221.6922 0 1568200 -2221.6922 -2221.6922 -0.0023513288 0.19617215 -0.16377931 -0.039446829 -2221.6922 0 1568300 -2221.6922 -2221.6922 0.13920996 0.21954507 0.04881513 0.14926967 -2221.6922 0 1568400 -2221.6922 -2221.6922 -0.043147134 0.039579617 -0.03617359 -0.13284743 -2221.6922 0 1568500 -2221.6922 -2221.6922 -0.038303423 -0.039922203 -0.034277311 -0.040710755 -2221.6922 0 1568600 -2221.6922 -2221.6922 -0.02400361 0.019112002 -0.042283573 -0.048839258 -2221.6922 0 1568700 -2221.6922 -2221.6922 -0.059605409 -0.093028033 -0.068135094 -0.017653101 -2221.6922 0 1568800 -2221.6922 -2221.6922 -8.1830428e-06 -2.8376499e-05 -0.00023143029 0.00023525766 -2221.6922 0 1568900 -2221.6922 -2221.6922 1.9767452e-06 -2.4150567e-06 3.9195608e-06 4.4257314e-06 -2221.6922 0 1569000 -2221.6922 -2221.6922 -1.1356011e-07 -7.458684e-07 -1.078809e-06 1.4839971e-06 -2221.6922 0 1569029 -2221.6922 -2221.6922 -1.7910278e-08 -1.1710651e-08 -7.1403811e-08 2.9383629e-08 -2221.6922 0 Loop time of 2.01618 on 1 procs for 1456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.64902293 -2221.69218652 -2221.69218652 Force two-norm initial, final = 11.7828 3.54552e-10 Force max component initial, final = 11.5054 2.36061e-10 Final line search alpha, max atom move = 1 2.36061e-10 Iterations, force evaluations = 1456 2912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4874 | 1.4874 | 1.4874 | 0.0 | 73.77 Neigh | 0.27783 | 0.27783 | 0.27783 | 0.0 | 13.78 Comm | 0.079394 | 0.079394 | 0.079394 | 0.0 | 3.94 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.02 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.06 Other | | 0.17 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 332 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569029 -2222.5312 -2222.5312 -1370.6642 365.43054 -270.28115 -4207.1421 -2222.5312 0 1569100 -2222.5942 -2222.5942 -1.5355772 12.679371 9.706716 -26.992818 -2222.5942 0 1569200 -2222.5957 -2222.5957 -6.6366146 -11.497602 -12.434691 4.0224486 -2222.5957 0 1569300 -2222.5958 -2222.5958 12.135058 15.974827 4.8402436 15.590103 -2222.5958 0 1569400 -2222.5958 -2222.5958 0.10622717 0.20404752 0.26735193 -0.15271795 -2222.5958 0 1569500 -2222.5958 -2222.5958 0.67709574 0.19220414 1.2201016 0.61898147 -2222.5958 0 1569600 -2222.5958 -2222.5958 -0.16910645 0.13635445 0.13746721 -0.78114101 -2222.5958 0 1569700 -2222.5958 -2222.5958 0.18057208 0.17877987 0.33610545 0.026830928 -2222.5958 0 1569800 -2222.5958 -2222.5958 0.48275244 0.62198616 0.076043458 0.75022768 -2222.5958 0 1569900 -2222.5958 -2222.5958 -0.18751568 -0.22449232 -0.076695344 -0.26135936 -2222.5958 0 1570000 -2222.5958 -2222.5958 -0.014196753 0.026894816 -0.0098911005 -0.059593973 -2222.5958 0 1570100 -2222.5958 -2222.5958 0.006453676 -0.0074719899 -0.10858872 0.13542174 -2222.5958 0 1570158 -2222.5958 -2222.5958 -0.036864283 -0.055460509 -0.078118559 0.02298622 -2222.5958 0 Loop time of 1.68132 on 1 procs for 1129 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 = -2222.53123615 -2222.59577413 -2222.59577413 Force two-norm initial, final = 14.2391 0.000330006 Force max component initial, final = 13.9084 0.000258169 Final line search alpha, max atom move = 1 0.000258169 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1771 | 1.1771 | 1.1771 | 0.0 | 70.01 Neigh | 0.29781 | 0.29781 | 0.29781 | 0.0 | 17.71 Comm | 0.068345 | 0.068345 | 0.068345 | 0.0 | 4.06 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.06 Other | | 0.1367 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 355 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570158 -2223.5806 -2223.5806 -1567.5379 409.304 -300.21197 -4811.7057 -2223.5806 0 1570200 -2223.6622 -2223.6622 -615.01131 -457.3384 -798.97268 -588.72286 -2223.6622 0 1570300 -2223.6673 -2223.6673 75.724474 -28.041938 136.88072 118.33464 -2223.6673 0 1570400 -2223.6676 -2223.6676 6.0497752 -12.31648 8.0586941 22.407112 -2223.6676 0 1570500 -2223.6676 -2223.6676 9.7465626 32.956571 -4.1171804 0.40029761 -2223.6676 0 1570600 -2223.6676 -2223.6676 -1.0591076 -1.2004875 -0.89077362 -1.0860617 -2223.6676 0 1570700 -2223.6676 -2223.6676 1.760726 3.3881893 0.94744692 0.94654178 -2223.6676 0 1570800 -2223.6676 -2223.6676 0.21047248 0.091529782 0.25795693 0.28193073 -2223.6676 0 1570877 -2223.6676 -2223.6676 0.01413033 0.0053881491 0.081762404 -0.044759564 -2223.6676 0 Loop time of 1.23287 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.58061249 -2223.66761055 -2223.66761055 Force two-norm initial, final = 16.2845 0.000336028 Force max component initial, final = 15.9013 0.000270105 Final line search alpha, max atom move = 1 0.000270105 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73753 | 0.73753 | 0.73753 | 0.0 | 59.82 Neigh | 0.35464 | 0.35464 | 0.35464 | 0.0 | 28.77 Comm | 0.054397 | 0.054397 | 0.054397 | 0.0 | 4.41 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.05 Other | | 0.08549 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 423 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570877 -2224.7763 -2224.7763 -1778.3392 388.84813 -350.01651 -5373.8493 -2224.7763 0 1570900 -2224.8716 -2224.8716 -235.46652 -766.06591 85.927674 -26.261315 -2224.8716 0 1571000 -2224.8849 -2224.8849 -75.853918 28.383537 -274.9661 19.020806 -2224.8849 0 1571100 -2224.8854 -2224.8854 4.0595917 3.3308246 3.2130665 5.6348838 -2224.8854 0 1571200 -2224.8854 -2224.8854 14.089639 22.419828 5.3941813 14.454909 -2224.8854 0 1571300 -2224.8855 -2224.8855 0.053462803 -1.3170942 1.3419395 0.13554308 -2224.8855 0 1571400 -2224.8855 -2224.8855 1.2644426 1.7799906 1.8214451 0.19189204 -2224.8855 0 1571500 -2224.8855 -2224.8855 -0.16070379 0.23589012 -0.87610733 0.15810585 -2224.8855 0 1571600 -2224.8855 -2224.8855 -1.6148952 -2.2290625 -0.28806619 -2.3275569 -2224.8855 0 1571700 -2224.8855 -2224.8855 -0.63045478 -0.95430281 -0.13756381 -0.79949772 -2224.8855 0 1571800 -2224.8855 -2224.8855 0.10682645 0.064081871 0.19281434 0.063583145 -2224.8855 0 1571900 -2224.8855 -2224.8855 -0.013328228 -0.011810319 -0.023147879 -0.0050264849 -2224.8855 0 1571977 -2224.8855 -2224.8855 -0.002021077 0.0048061204 -0.0053686933 -0.005500658 -2224.8855 0 Loop time of 1.70398 on 1 procs for 1100 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.77630318 -2224.88546242 -2224.88546242 Force two-norm initial, final = 18.1654 3.55931e-05 Force max component initial, final = 17.7518 1.81713e-05 Final line search alpha, max atom move = 1 1.81713e-05 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1343 | 1.1343 | 1.1343 | 0.0 | 66.57 Neigh | 0.36675 | 0.36675 | 0.36675 | 0.0 | 21.52 Comm | 0.071101 | 0.071101 | 0.071101 | 0.0 | 4.17 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.06 Other | | 0.1306 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 432 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571977 -2226.0778 -2226.0778 -1832.4623 384.48362 -325.257 -5556.6136 -2226.0778 0 1572000 -2226.1849 -2226.1849 -70.201164 -111.78448 -72.016229 -26.802787 -2226.1849 0 1572100 -2226.1997 -2226.1997 -31.593857 -83.899067 -18.003005 7.1205011 -2226.1997 0 1572200 -2226.1999 -2226.1999 0.69354276 0.7811197 2.943115 -1.6436064 -2226.1999 0 1572300 -2226.1999 -2226.1999 -0.29758649 -1.3674432 -0.16017425 0.63485793 -2226.1999 0 1572400 -2226.1999 -2226.1999 -0.30115454 0.094710496 -0.033609208 -0.9645649 -2226.1999 0 1572500 -2226.1999 -2226.1999 0.65769474 -1.8262995 2.7329406 1.0664432 -2226.1999 0 1572600 -2226.1999 -2226.1999 0.18827397 -0.27312992 0.23866046 0.59929138 -2226.1999 0 1572700 -2226.1999 -2226.1999 -0.41726322 -0.99364037 -0.22920917 -0.028940123 -2226.1999 0 1572800 -2226.1999 -2226.1999 -0.0080809737 -0.021634114 -0.012882177 0.01027337 -2226.1999 0 1572860 -2226.1999 -2226.1999 -0.0079987738 -0.011393406 0.0078444049 -0.02044732 -2226.1999 0 Loop time of 1.35695 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.0778022 -2226.19991689 -2226.19991689 Force two-norm initial, final = 18.7826 8.16429e-05 Force max component initial, final = 18.3473 6.75182e-05 Final line search alpha, max atom move = 1 6.75182e-05 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89538 | 0.89538 | 0.89538 | 0.0 | 65.98 Neigh | 0.30187 | 0.30187 | 0.30187 | 0.0 | 22.25 Comm | 0.056902 | 0.056902 | 0.056902 | 0.0 | 4.19 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.06 Other | | 0.1018 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 363 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572860 -2227.3995 -2227.3995 -1815.0302 313.28706 -296.33341 -5462.0442 -2227.3995 0 1572900 -2227.5083 -2227.5083 -120.46999 -17.609916 -547.9276 204.12756 -2227.5083 0 1573000 -2227.5186 -2227.5186 27.438033 33.513741 -39.509101 88.309461 -2227.5186 0 1573100 -2227.5189 -2227.5189 -8.9293899 -9.7498655 -11.642956 -5.3953485 -2227.5189 0 1573200 -2227.5189 -2227.5189 -0.79781351 -0.83876655 0.41211116 -1.9667851 -2227.5189 0 1573300 -2227.5189 -2227.5189 -5.1292091 -4.6761563 -4.3962361 -6.315235 -2227.5189 0 1573400 -2227.5189 -2227.5189 -1.3005829 -0.84765071 -1.7646591 -1.2894389 -2227.5189 0 1573500 -2227.5189 -2227.5189 -0.1855745 -0.27604607 0.0079848015 -0.28866222 -2227.5189 0 1573600 -2227.5189 -2227.5189 0.012016813 0.0088457748 0.0020879173 0.025116747 -2227.5189 0 1573700 -2227.5189 -2227.5189 0.00038324272 0.0011251854 0.003383102 -0.0033585593 -2227.5189 0 1573730 -2227.5189 -2227.5189 0.0015653575 0.0013948957 0.0025494996 0.00075167729 -2227.5189 0 Loop time of 1.3983 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.3994633 -2227.51894389 -2227.51894389 Force two-norm initial, final = 18.4458 9.91797e-06 Force max component initial, final = 18.0268 8.41114e-06 Final line search alpha, max atom move = 1 8.41114e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89567 | 0.89567 | 0.89567 | 0.0 | 64.05 Neigh | 0.33785 | 0.33785 | 0.33785 | 0.0 | 24.16 Comm | 0.059463 | 0.059463 | 0.059463 | 0.0 | 4.25 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.06 Other | | 0.1043 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 404 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573730 -2228.5999 -2228.5999 -1647.8497 159.55391 -260.17443 -4842.9287 -2228.5999 0 1573800 -2228.6913 -2228.6913 -32.461245 -52.44976 -39.857698 -5.0762762 -2228.6913 0 1573900 -2228.6941 -2228.6941 -10.737679 -23.527715 -10.556918 1.8715972 -2228.6941 0 1574000 -2228.6941 -2228.6941 -4.8415015 -6.7779153 -3.7708832 -3.975706 -2228.6941 0 1574100 -2228.6942 -2228.6942 -1.3557798 -1.3218492 -2.5039369 -0.24155337 -2228.6942 0 1574200 -2228.6942 -2228.6942 0.52142448 0.40387457 0.57015435 0.59024451 -2228.6942 0 1574300 -2228.6942 -2228.6942 0.17196315 -1.0209117 0.3331787 1.2036224 -2228.6942 0 1574400 -2228.6942 -2228.6942 0.081989413 -0.23923345 0.31707832 0.16812337 -2228.6942 0 1574500 -2228.6942 -2228.6942 0.085696178 -0.010578231 0.18301588 0.084650883 -2228.6942 0 1574600 -2228.6942 -2228.6942 0.063445514 -0.10457542 0.17751084 0.11740112 -2228.6942 0 1574700 -2228.6942 -2228.6942 0.095239855 0.16655452 0.23353198 -0.11436694 -2228.6942 0 1574780 -2228.6942 -2228.6942 0.039731019 -0.0060192248 0.069254124 0.055958159 -2228.6942 0 Loop time of 1.58556 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.59985511 -2228.69415419 -2228.69415419 Force two-norm initial, final = 16.3356 0.000297626 Force max component initial, final = 15.9765 0.000228389 Final line search alpha, max atom move = 1 0.000228389 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0751 | 1.0751 | 1.0751 | 0.0 | 67.80 Neigh | 0.32035 | 0.32035 | 0.32035 | 0.0 | 20.20 Comm | 0.06515 | 0.06515 | 0.06515 | 0.0 | 4.11 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.06 Other | | 0.1239 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 370 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574780 -2229.4852 -2229.4852 -1192.4938 13.247082 -116.06598 -3474.6625 -2229.4852 0 1574800 -2229.526 -2229.526 -172.41781 -351.30289 -406.81003 240.85949 -2229.526 0 1574900 -2229.5328 -2229.5328 -28.305108 -27.158271 -19.213852 -38.543201 -2229.5328 0 1575000 -2229.5329 -2229.5329 11.60696 12.214827 15.34686 7.2591939 -2229.5329 0 1575100 -2229.5329 -2229.5329 0.0074492821 -0.090888912 0.18133918 -0.068102425 -2229.5329 0 1575182 -2229.5329 -2229.5329 0.031233323 -0.015540854 0.065734411 0.043506412 -2229.5329 0 Loop time of 0.750693 on 1 procs for 402 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.48515728 -2229.5329264 -2229.5329264 Force two-norm initial, final = 11.7054 0.000332675 Force max component initial, final = 11.4583 0.00021672 Final line search alpha, max atom move = 1 0.00021672 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40721 | 0.40721 | 0.40721 | 0.0 | 54.24 Neigh | 0.26119 | 0.26119 | 0.26119 | 0.0 | 34.79 Comm | 0.034656 | 0.034656 | 0.034656 | 0.0 | 4.62 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.05 Other | | 0.04721 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 316 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575182 -2229.8511 -2229.8511 -470.95568 -146.71819 101.3274 -1367.4763 -2229.8511 0 1575200 -2229.8573 -2229.8573 -68.01814 -11.425358 -13.866329 -178.76273 -2229.8573 0 1575300 -2229.8583 -2229.8583 1.6513676 -2.2009912 5.4940323 1.6610617 -2229.8583 0 1575400 -2229.8583 -2229.8583 -0.9055176 -1.7341261 0.39774572 -1.3801724 -2229.8583 0 1575500 -2229.8583 -2229.8583 0.058680271 0.31689745 0.28588953 -0.42674616 -2229.8583 0 1575600 -2229.8583 -2229.8583 -0.11812889 -0.036582732 -0.19143318 -0.12637076 -2229.8583 0 1575700 -2229.8583 -2229.8583 -0.0010929651 -0.0031366422 0.0060750193 -0.0062172724 -2229.8583 0 1575800 -2229.8583 -2229.8583 -0.00068620609 -0.0010631314 -5.6115215e-06 -0.00098987536 -2229.8583 0 1575900 -2229.8583 -2229.8583 4.4222596e-07 2.437636e-06 -1.7822722e-06 6.7131417e-07 -2229.8583 0 1575960 -2229.8583 -2229.8583 -8.6781559e-08 -7.5900159e-08 -9.0975048e-08 -9.3469472e-08 -2229.8583 0 Loop time of 1.18523 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.85112668 -2229.85833949 -2229.85833949 Force two-norm initial, final = 4.64294 6.49693e-10 Force max component initial, final = 4.50831 3.08159e-10 Final line search alpha, max atom move = 1 3.08159e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81247 | 0.81247 | 0.81247 | 0.0 | 68.55 Neigh | 0.22749 | 0.22749 | 0.22749 | 0.0 | 19.19 Comm | 0.048508 | 0.048508 | 0.048508 | 0.0 | 4.09 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.07 Other | | 0.09583 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 254 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575960 -2229.5994 -2229.5994 375.22272 -339.16018 335.43088 1129.3975 -2229.5994 0 1576000 -2229.6037 -2229.6037 -103.79913 -118.19766 41.124441 -234.32417 -2229.6037 0 1576100 -2229.6041 -2229.6041 0.79865265 -2.1847514 1.1525846 3.4281248 -2229.6041 0 1576200 -2229.6041 -2229.6041 -0.12596431 0.43969628 0.49094062 -1.3085298 -2229.6041 0 1576300 -2229.6041 -2229.6041 0.84072072 0.34114312 0.45313202 1.727887 -2229.6041 0 1576400 -2229.6041 -2229.6041 0.045493953 0.088873767 -0.017291917 0.06490001 -2229.6041 0 1576500 -2229.6041 -2229.6041 0.012149279 0.0077136383 0.01805388 0.010680319 -2229.6041 0 1576600 -2229.6041 -2229.6041 0.045393619 0.009240229 0.087769296 0.039171333 -2229.6041 0 1576700 -2229.6041 -2229.6041 0.00096330201 0.0030627365 0.0025195542 -0.0026923847 -2229.6041 0 1576800 -2229.6041 -2229.6041 2.7682992e-06 8.8653388e-06 9.4490892e-06 -1.000953e-05 -2229.6041 0 1576900 -2229.6041 -2229.6041 8.827789e-09 8.5193633e-08 -6.4540252e-08 5.8299855e-09 -2229.6041 0 1576976 -2229.6041 -2229.6041 1.3865107e-07 5.0041467e-07 4.0983625e-08 -1.2544509e-07 -2229.6041 0 Loop time of 1.36325 on 1 procs for 1016 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 = -2229.59940294 -2229.60413153 -2229.60413153 Force two-norm initial, final = 4.11479 1.70854e-09 Force max component initial, final = 3.72304 1.64986e-09 Final line search alpha, max atom move = 1 1.64986e-09 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0281 | 1.0281 | 1.0281 | 0.0 | 75.41 Neigh | 0.16446 | 0.16446 | 0.16446 | 0.0 | 12.06 Comm | 0.052907 | 0.052907 | 0.052907 | 0.0 | 3.88 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.07 Other | | 0.1167 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 198 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576976 -2228.8177 -2228.8177 1129.0939 -547.9394 539.57441 3395.6468 -2228.8177 0 1577000 -2228.8515 -2228.8515 131.94113 -105.28346 -63.784869 564.89173 -2228.8515 0 1577100 -2228.8581 -2228.8581 -25.619126 -58.411489 6.8122778 -25.258167 -2228.8581 0 1577200 -2228.8584 -2228.8584 0.0089227496 -3.8764264 0.3351078 3.5680868 -2228.8584 0 1577300 -2228.8584 -2228.8584 1.2727637 1.5250162 1.2722421 1.0210329 -2228.8584 0 1577400 -2228.8584 -2228.8584 0.97394392 0.87592768 1.1992321 0.84667193 -2228.8584 0 1577500 -2228.8584 -2228.8584 0.8512591 1.6989644 0.43454609 0.42026679 -2228.8584 0 1577600 -2228.8584 -2228.8584 -0.0073986205 -0.023266532 0.036129281 -0.035058611 -2228.8584 0 1577700 -2228.8584 -2228.8584 0.00052349929 0.0078996885 -0.01667671 0.010347519 -2228.8584 0 1577800 -2228.8584 -2228.8584 0.00081565721 -0.00030555806 0.00012929665 0.002623233 -2228.8584 0 1577900 -2228.8584 -2228.8584 0.0005141555 -0.00072043581 0.003035688 -0.00077278572 -2228.8584 0 1578000 -2228.8584 -2228.8584 -0.00012643759 -0.00034926988 0.00050257167 -0.00053261457 -2228.8584 0 1578100 -2228.8584 -2228.8584 -7.9580152e-08 -4.831016e-08 -8.0650243e-08 -1.0978005e-07 -2228.8584 0 1578200 -2228.8584 -2228.8584 1.9365945e-08 1.6883883e-08 2.9348158e-08 1.1865795e-08 -2228.8584 0 1578220 -2228.8584 -2228.8584 2.7548512e-08 5.1469408e-08 4.4399165e-08 -1.3223038e-08 -2228.8584 0 Loop time of 1.74847 on 1 procs for 1244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.81767863 -2228.85837926 -2228.85837926 Force two-norm initial, final = 11.7151 2.42207e-10 Force max component initial, final = 11.1945 1.69743e-10 Final line search alpha, max atom move = 1 1.69743e-10 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.267 | 1.267 | 1.267 | 0.0 | 72.46 Neigh | 0.26578 | 0.26578 | 0.26578 | 0.0 | 15.20 Comm | 0.069867 | 0.069867 | 0.069867 | 0.0 | 4.00 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.07 Other | | 0.1444 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 318 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578220 -2227.7197 -2227.7197 1725.4926 -581.64685 680.62989 5077.4949 -2227.7197 0 1578300 -2227.8019 -2227.8019 -53.401087 -38.667959 -40.73071 -80.804592 -2227.8019 0 1578400 -2227.8039 -2227.8039 -10.387596 56.190893 -42.88196 -44.471722 -2227.8039 0 1578500 -2227.8041 -2227.8041 -0.56442006 -0.83138087 -4.6567703 3.7948909 -2227.8041 0 1578600 -2227.8041 -2227.8041 0.16538619 0.20341918 0.16503072 0.12770867 -2227.8041 0 1578700 -2227.8041 -2227.8041 -0.024045933 -0.067563917 0.040012169 -0.04458605 -2227.8041 0 1578800 -2227.8041 -2227.8041 0.10926321 0.45998529 0.11156559 -0.24376126 -2227.8041 0 1578900 -2227.8041 -2227.8041 -0.0010190644 -0.0059023669 0.00063609568 0.0022090779 -2227.8041 0 1578904 -2227.8041 -2227.8041 -0.0023784449 -0.012737872 -0.0072331681 0.012835705 -2227.8041 0 Loop time of 1.06691 on 1 procs for 684 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 = -2227.71973888 -2227.80410635 -2227.80410635 Force two-norm initial, final = 17.3414 7.00397e-05 Force max component initial, final = 16.7429 4.23224e-05 Final line search alpha, max atom move = 1 4.23224e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69627 | 0.69627 | 0.69627 | 0.0 | 65.26 Neigh | 0.24458 | 0.24458 | 0.24458 | 0.0 | 22.92 Comm | 0.045066 | 0.045066 | 0.045066 | 0.0 | 4.22 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.06 Other | | 0.0802 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 290 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578904 -2226.5197 -2226.5197 1941.1446 -648.17057 696.23663 5775.3678 -2226.5197 0 1579000 -2226.625 -2226.625 -37.797473 -158.64266 -50.934937 96.185175 -2226.625 0 1579100 -2226.6266 -2226.6266 -6.2705204 -7.2607683 -5.6369279 -5.9138651 -2226.6266 0 1579200 -2226.6266 -2226.6266 -3.9271137 -7.140685 -6.0782704 1.4376144 -2226.6266 0 1579300 -2226.6266 -2226.6266 -0.2944819 0.71705843 -1.1053062 -0.49519794 -2226.6266 0 1579400 -2226.6266 -2226.6266 -0.04400535 0.052948413 -0.16618261 -0.018781856 -2226.6266 0 1579500 -2226.6266 -2226.6266 -0.074051377 -0.25027723 0.0083082698 0.019814823 -2226.6266 0 1579514 -2226.6266 -2226.6266 -0.028981759 0.2254664 -0.16210422 -0.15030746 -2226.6266 0 Loop time of 1.00662 on 1 procs for 610 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 = -2226.51965492 -2226.62660008 -2226.62660008 Force two-norm initial, final = 19.693 0.00107216 Force max component initial, final = 19.0506 0.000744116 Final line search alpha, max atom move = 1 0.000744116 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62635 | 0.62635 | 0.62635 | 0.0 | 62.22 Neigh | 0.26336 | 0.26336 | 0.26336 | 0.0 | 26.16 Comm | 0.043351 | 0.043351 | 0.043351 | 0.0 | 4.31 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.06 Other | | 0.07281 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 308 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579514 -2227.3612 -2227.3612 -1138.3007 -231.99034 140.82326 -3323.7351 -2227.3612 0 1579600 -2227.4019 -2227.4019 -35.232259 -17.839317 -1.8418243 -86.015636 -2227.4019 0 1579700 -2227.4031 -2227.4031 -1.2873765 -3.3073033 3.0598571 -3.6146833 -2227.4031 0 1579800 -2227.4031 -2227.4031 -4.1909422 -8.1438164 -5.3700975 0.94108728 -2227.4031 0 1579900 -2227.4032 -2227.4032 0.16969916 2.3730486 0.72991848 -2.5938695 -2227.4032 0 1580000 -2227.4032 -2227.4032 0.1393597 -0.32439407 -0.96930727 1.7117804 -2227.4032 0 1580100 -2227.4032 -2227.4032 -0.082751571 0.033158239 -0.25911702 -0.022295929 -2227.4032 0 1580200 -2227.4032 -2227.4032 -0.053720503 -0.19880542 -0.032860519 0.07050443 -2227.4032 0 1580300 -2227.4032 -2227.4032 -0.068090849 0.032897274 -0.16317266 -0.073997158 -2227.4032 0 1580400 -2227.4032 -2227.4032 -0.0073975027 0.034560042 0.0056004465 -0.062352997 -2227.4032 0 1580500 -2227.4032 -2227.4032 0.018691977 0.03938687 0.0077521722 0.008936889 -2227.4032 0 1580600 -2227.4032 -2227.4032 -0.00022405878 -0.0018735338 -0.0023691011 0.0035704585 -2227.4032 0 1580700 -2227.4032 -2227.4032 -8.3742154e-06 -5.1787156e-06 -1.1373541e-05 -8.5703896e-06 -2227.4032 0 1580743 -2227.4032 -2227.4032 1.9279062e-06 5.9766219e-06 -3.4913925e-06 3.2984893e-06 -2227.4032 0 Loop time of 1.78965 on 1 procs for 1229 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 = -2227.36123455 -2227.40316151 -2227.40316151 Force two-norm initial, final = 11.2252 2.66664e-08 Force max component initial, final = 10.9679 1.9717e-08 Final line search alpha, max atom move = 1 1.9717e-08 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2512 | 1.2512 | 1.2512 | 0.0 | 69.91 Neigh | 0.32173 | 0.32173 | 0.32173 | 0.0 | 17.98 Comm | 0.072835 | 0.072835 | 0.072835 | 0.0 | 4.07 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.06 Other | | 0.1425 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 Neighbor list builds = 384 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580743 -2226.1803 -2226.1803 1848.3402 -742.92923 781.47921 5506.4705 -2226.1803 0 1580800 -2226.2712 -2226.2712 16.747828 505.16771 -324.22488 -130.69934 -2226.2712 0 1580900 -2226.2777 -2226.2777 -24.113889 195.47989 -285.02106 17.1995 -2226.2777 0 1581000 -2226.2778 -2226.2778 -8.7324893 -15.687787 -1.3313687 -9.178312 -2226.2778 0 1581100 -2226.2778 -2226.2778 1.6461145 2.2872306 0.39175685 2.2593562 -2226.2778 0 1581200 -2226.2779 -2226.2779 0.082985762 0.10175193 0.17230736 -0.025102008 -2226.2779 0 1581300 -2226.2779 -2226.2779 0.1543852 0.92448882 0.10433634 -0.56566957 -2226.2779 0 1581400 -2226.2779 -2226.2779 0.33923782 -0.129998 1.1494739 -0.0017624202 -2226.2779 0 1581500 -2226.2779 -2226.2779 0.089081866 0.14450712 0.084518472 0.038220007 -2226.2779 0 1581531 -2226.2779 -2226.2779 -0.044534715 -0.028736436 0.007968507 -0.11283622 -2226.2779 0 Loop time of 1.28182 on 1 procs for 788 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 = -2226.18034727 -2226.2778538 -2226.2778538 Force two-norm initial, final = 18.8769 0.000432232 Force max component initial, final = 18.1659 0.000372227 Final line search alpha, max atom move = 1 0.000372227 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80335 | 0.80335 | 0.80335 | 0.0 | 62.67 Neigh | 0.3298 | 0.3298 | 0.3298 | 0.0 | 25.73 Comm | 0.055059 | 0.055059 | 0.055059 | 0.0 | 4.30 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.06 Other | | 0.09273 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 392 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581531 -2225.1413 -2225.1413 1782.1209 -643.72202 695.4629 5294.6217 -2225.1413 0 1581600 -2225.2252 -2225.2252 162.26963 333.045 191.55304 -37.789148 -2225.2252 0 1581700 -2225.2284 -2225.2284 -23.739376 2.3394935 -89.530407 15.972785 -2225.2284 0 1581800 -2225.2285 -2225.2285 5.3287384 5.5301977 10.381809 0.074208659 -2225.2285 0 1581900 -2225.2285 -2225.2285 1.051354 0.48449281 0.44472583 2.2248434 -2225.2285 0 1582000 -2225.2285 -2225.2285 0.0095391939 0.18249664 -0.06902926 -0.084849795 -2225.2285 0 1582100 -2225.2285 -2225.2285 -0.23653957 -0.73434259 -0.20490654 0.22963042 -2225.2285 0 1582200 -2225.2285 -2225.2285 -0.07506143 -0.31612785 0.029066345 0.061877212 -2225.2285 0 1582300 -2225.2285 -2225.2285 -0.020816715 -0.057257118 0.0034973609 -0.0086903893 -2225.2285 0 1582400 -2225.2285 -2225.2285 -0.0097258922 -0.0040019315 -0.016546107 -0.0086296378 -2225.2285 0 1582500 -2225.2285 -2225.2285 -0.018691311 -0.02353867 0.01164583 -0.044181092 -2225.2285 0 1582600 -2225.2285 -2225.2285 0.00017646328 -0.044208217 0.030684676 0.014052931 -2225.2285 0 1582700 -2225.2285 -2225.2285 -0.00019635934 -0.00035615812 -0.00028428396 5.1364066e-05 -2225.2285 0 1582800 -2225.2285 -2225.2285 -1.5913755e-06 4.5823791e-05 -2.6647237e-05 -2.395068e-05 -2225.2285 0 1582890 -2225.2285 -2225.2285 1.7154918e-08 4.8259678e-08 5.0747992e-08 -4.7542915e-08 -2225.2285 0 Loop time of 1.9528 on 1 procs for 1359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.14125004 -2225.22850821 -2225.22850821 Force two-norm initial, final = 18.087 6.55565e-10 Force max component initial, final = 17.4736 1.67534e-10 Final line search alpha, max atom move = 1 1.67534e-10 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3909 | 1.3909 | 1.3909 | 0.0 | 71.23 Neigh | 0.32159 | 0.32159 | 0.32159 | 0.0 | 16.47 Comm | 0.0792 | 0.0792 | 0.0792 | 0.0 | 4.06 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.06 Other | | 0.1596 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 380 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582890 -2224.2446 -2224.2446 1521.1984 -606.44877 577.79578 4592.2482 -2224.2446 0 1582900 -2224.2936 -2224.2936 -1259.8545 -1258.2722 -3075.1775 553.88607 -2224.2936 0 1583000 -2224.3109 -2224.3109 -28.256755 82.128262 -156.68582 -10.212707 -2224.3109 0 1583100 -2224.3115 -2224.3115 10.997603 1.6903456 21.914732 9.3877307 -2224.3115 0 1583200 -2224.3115 -2224.3115 5.25824 -14.708217 14.452652 16.030285 -2224.3115 0 1583300 -2224.3115 -2224.3115 0.39489755 -0.27967528 1.0291298 0.43523816 -2224.3115 0 1583400 -2224.3115 -2224.3115 -0.52893959 1.8361996 -2.9589459 -0.4640725 -2224.3115 0 1583500 -2224.3115 -2224.3115 0.042217605 0.62081602 -0.02981059 -0.46435261 -2224.3115 0 1583600 -2224.3115 -2224.3115 -0.05299049 -0.061458597 -0.058253046 -0.039259828 -2224.3115 0 1583700 -2224.3115 -2224.3115 -0.032557098 -0.10408096 -0.01790106 0.02431073 -2224.3115 0 1583800 -2224.3115 -2224.3115 -0.0017220413 -0.0040041173 -0.00031945993 -0.0008425465 -2224.3115 0 1583900 -2224.3115 -2224.3115 -0.00066551407 2.1712329e-05 -0.00049076083 -0.0015274937 -2224.3115 0 1584000 -2224.3115 -2224.3115 0.00039568665 0.0013363757 -8.8800497e-05 -6.0515239e-05 -2224.3115 0 1584100 -2224.3115 -2224.3115 -5.3367295e-07 -6.9843511e-07 -8.3496677e-07 -6.7616962e-08 -2224.3115 0 1584131 -2224.3115 -2224.3115 1.1193251e-07 2.3337538e-07 1.2322563e-07 -2.0803479e-08 -2224.3115 0 Loop time of 1.77847 on 1 procs for 1241 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.24456381 -2224.31149184 -2224.31149184 Force two-norm initial, final = 15.7044 1.97949e-09 Force max component initial, final = 15.1612 7.7079e-10 Final line search alpha, max atom move = 1 7.7079e-10 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2545 | 1.2545 | 1.2545 | 0.0 | 70.54 Neigh | 0.30985 | 0.30985 | 0.30985 | 0.0 | 17.42 Comm | 0.070824 | 0.070824 | 0.070824 | 0.0 | 3.98 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.07 Other | | 0.1419 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 370 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584131 -2223.5107 -2223.5107 1272.2562 -460.7531 471.58481 3805.9369 -2223.5107 0 1584200 -2223.5553 -2223.5553 320.34843 485.03867 252.0979 223.90872 -2223.5553 0 1584300 -2223.5566 -2223.5566 -3.3060321 -3.5307574 -2.1948953 -4.1924436 -2223.5566 0 1584400 -2223.5568 -2223.5568 -4.429209 -1.3056643 -8.2853808 -3.696582 -2223.5568 0 1584500 -2223.5568 -2223.5568 -0.67527902 -0.90894884 -3.7953775 2.6784892 -2223.5568 0 1584600 -2223.5568 -2223.5568 -0.38367333 -0.33925403 1.4497469 -2.2615129 -2223.5568 0 1584700 -2223.5568 -2223.5568 -0.033220193 -0.2056559 0.10034372 0.0056516003 -2223.5568 0 1584800 -2223.5568 -2223.5568 0.02965283 0.021703075 0.057675202 0.0095802141 -2223.5568 0 1584900 -2223.5568 -2223.5568 -0.00064092144 -0.00061333151 -0.00070922776 -0.00060020505 -2223.5568 0 1585000 -2223.5568 -2223.5568 -2.9724643e-06 -7.236024e-07 -5.5949246e-06 -2.5988659e-06 -2223.5568 0 1585100 -2223.5568 -2223.5568 -2.4681615e-07 -2.9397309e-07 -1.1137241e-07 -3.3510297e-07 -2223.5568 0 1585119 -2223.5568 -2223.5568 -2.6407029e-08 -2.5226638e-08 -4.0608878e-08 -1.3385572e-08 -2223.5568 0 Loop time of 1.61887 on 1 procs for 988 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 = -2223.5106896 -2223.55678586 -2223.55678586 Force two-norm initial, final = 12.9949 1.85372e-10 Force max component initial, final = 12.5693 1.34147e-10 Final line search alpha, max atom move = 1 1.34147e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1169 | 1.1169 | 1.1169 | 0.0 | 68.99 Neigh | 0.29655 | 0.29655 | 0.29655 | 0.0 | 18.32 Comm | 0.068081 | 0.068081 | 0.068081 | 0.0 | 4.21 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.06 Other | | 0.1361 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 334 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585119 -2222.9484 -2222.9484 962.17179 -383.27089 349.33368 2920.4526 -2222.9484 0 1585200 -2222.9754 -2222.9754 -1.9397704 -2.104442 -4.474299 0.75942978 -2222.9754 0 1585300 -2222.9759 -2222.9759 -0.16946755 -0.88824016 7.8316741 -7.4518366 -2222.9759 0 1585400 -2222.9759 -2222.9759 -0.74119719 -2.629561 -0.63327474 1.0392442 -2222.9759 0 1585500 -2222.9759 -2222.9759 0.57093294 1.1451561 -0.20965074 0.77729347 -2222.9759 0 1585600 -2222.9759 -2222.9759 1.1172318 0.76080463 1.5627923 1.0280986 -2222.9759 0 1585644 -2222.9759 -2222.9759 -0.27955219 -0.32810165 -0.33599233 -0.1745626 -2222.9759 0 Loop time of 1.63705 on 1 procs for 525 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 = -2222.94842724 -2222.97586608 -2222.97586608 Force two-norm initial, final = 9.97927 0.00179156 Force max component initial, final = 9.6477 0.00111017 Final line search alpha, max atom move = 1 0.00111017 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99732 | 0.99732 | 0.99732 | 0.0 | 60.92 Neigh | 0.44751 | 0.44751 | 0.44751 | 0.0 | 27.34 Comm | 0.057409 | 0.057409 | 0.057409 | 0.0 | 3.51 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.04 Other | | 0.1341 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 296 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585644 -2222.5606 -2222.5606 661.48164 -288.64386 243.7876 2029.3012 -2222.5606 0 1585700 -2222.5735 -2222.5735 0.43747568 -3.9766911 -21.495023 26.784141 -2222.5735 0 1585800 -2222.5739 -2222.5739 -9.3092688 -3.0750121 -3.7981962 -21.054598 -2222.5739 0 1585900 -2222.5739 -2222.5739 0.90878322 0.82166901 0.7957249 1.1089557 -2222.5739 0 1586000 -2222.5739 -2222.5739 0.30277315 0.267714 0.29137075 0.34923471 -2222.5739 0 1586100 -2222.5739 -2222.5739 0.10296952 0.011817844 0.20195915 0.095131567 -2222.5739 0 1586200 -2222.5739 -2222.5739 0.0016783226 0.0028463328 0.0017002558 0.00048837929 -2222.5739 0 1586203 -2222.5739 -2222.5739 -0.0033950591 -0.0062602111 -0.0032697908 -0.00065517547 -2222.5739 0 Loop time of 1.13046 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 = -2222.56059371 -2222.57386481 -2222.57386481 Force two-norm initial, final = 6.94265 2.6003e-05 Force max component initial, final = 6.70526 2.06888e-05 Final line search alpha, max atom move = 1 2.06888e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67756 | 0.67756 | 0.67756 | 0.0 | 59.94 Neigh | 0.30359 | 0.30359 | 0.30359 | 0.0 | 26.86 Comm | 0.053962 | 0.053962 | 0.053962 | 0.0 | 4.77 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.05 Other | | 0.09467 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 242 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586203 -2222.348 -2222.348 406.58053 -106.56709 149.95278 1176.3559 -2222.348 0 1586300 -2222.3521 -2222.3521 8.5266758 8.2320315 9.8789656 7.4690303 -2222.3521 0 1586400 -2222.3522 -2222.3522 -0.2131681 -1.4292859 0.39710008 0.39268146 -2222.3522 0 1586500 -2222.3522 -2222.3522 -3.9068278 -5.0140693 -4.4519763 -2.2544377 -2222.3522 0 1586600 -2222.3522 -2222.3522 0.029527107 0.047334932 0.034857295 0.0063890929 -2222.3522 0 1586700 -2222.3522 -2222.3522 -0.020249102 -0.011117983 -0.00027922064 -0.049350102 -2222.3522 0 1586800 -2222.3522 -2222.3522 -0.023926024 -0.055220187 -0.036734999 0.020177113 -2222.3522 0 1586816 -2222.3522 -2222.3522 -0.033968768 0.0060564073 0.0049647499 -0.11292746 -2222.3522 0 Loop time of 1.87348 on 1 procs for 613 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 = -2222.34798317 -2222.35220873 -2222.35220873 Force two-norm initial, final = 3.99927 0.000387477 Force max component initial, final = 3.88754 0.000373195 Final line search alpha, max atom move = 1 0.000373195 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1659 | 1.1659 | 1.1659 | 0.0 | 62.23 Neigh | 0.3949 | 0.3949 | 0.3949 | 0.0 | 21.08 Comm | 0.084798 | 0.084798 | 0.084798 | 0.0 | 4.53 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.03 Other | | 0.2271 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 234 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586816 -2222.3098 -2222.3098 47.975134 -50.956992 6.2789818 188.60341 -2222.3098 0 1586900 -2222.3099 -2222.3099 3.5380725 3.6306085 4.005635 2.9779739 -2222.3099 0 1587000 -2222.3099 -2222.3099 1.6975231 0.061871692 2.2794624 2.7512352 -2222.3099 0 1587100 -2222.3099 -2222.3099 -0.0055053974 -0.024335576 0.01183382 -0.0040144354 -2222.3099 0 1587200 -2222.3099 -2222.3099 -0.0025560513 0.00085119341 -0.00056197757 -0.0079573696 -2222.3099 0 1587300 -2222.3099 -2222.3099 -8.1682504e-05 -6.7584684e-05 -8.4004463e-05 -9.3458366e-05 -2222.3099 0 1587400 -2222.3099 -2222.3099 -9.3674294e-07 1.5517788e-06 -9.5937092e-08 -4.2660705e-06 -2222.3099 0 1587500 -2222.3099 -2222.3099 -2.7557198e-07 -4.5603173e-07 -1.021944e-07 -2.6848982e-07 -2222.3099 0 1587520 -2222.3099 -2222.3099 -2.2495729e-07 -3.0591306e-06 3.5010974e-06 -1.1168386e-06 -2222.3099 0 Loop time of 1.49221 on 1 procs for 704 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 = -2222.30980566 -2222.30994716 -2222.30994716 Force two-norm initial, final = 0.660057 1.58386e-08 Force max component initial, final = 0.623343 1.15714e-08 Final line search alpha, max atom move = 1 1.15714e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0765 | 1.0765 | 1.0765 | 0.0 | 72.14 Neigh | 0.21576 | 0.21576 | 0.21576 | 0.0 | 14.46 Comm | 0.070601 | 0.070601 | 0.070601 | 0.0 | 4.73 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.05 Other | | 0.1285 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587520 -2222.4457 -2222.4457 -226.72048 81.499369 -81.20598 -680.45484 -2222.4457 0 1587600 -2222.4471 -2222.4471 -9.2043811 -25.557122 -1.5851153 -0.47090581 -2222.4471 0 1587700 -2222.4472 -2222.4472 -6.6085136 -17.739672 -1.4419897 -0.64387884 -2222.4472 0 1587800 -2222.4472 -2222.4472 -0.43117654 -0.75415476 -0.080345871 -0.45902898 -2222.4472 0 1587900 -2222.4472 -2222.4472 -0.63679046 -1.3237286 0.69477874 -1.2814216 -2222.4472 0 1588000 -2222.4472 -2222.4472 -0.3814594 -0.68495117 0.094184418 -0.55361144 -2222.4472 0 1588100 -2222.4472 -2222.4472 0.20179725 0.32533572 0.16084351 0.11921253 -2222.4472 0 1588200 -2222.4472 -2222.4472 -0.018444941 -0.1337172 0.11984599 -0.041463618 -2222.4472 0 1588271 -2222.4472 -2222.4472 -0.0043786273 0.014524092 -0.01261705 -0.015042924 -2222.4472 0 Loop time of 2.5168 on 1 procs for 751 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 = -2222.44567381 -2222.44717967 -2222.44717967 Force two-norm initial, final = 2.31923 0.000163361 Force max component initial, final = 2.24896 4.97183e-05 Final line search alpha, max atom move = 1 4.97183e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.777 | 1.777 | 1.777 | 0.0 | 70.60 Neigh | 0.44749 | 0.44749 | 0.44749 | 0.0 | 17.78 Comm | 0.11021 | 0.11021 | 0.11021 | 0.0 | 4.38 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.03 Other | | 0.1811 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 238 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588271 -2222.7561 -2222.7561 -498.72076 232.80845 -180.18376 -1548.787 -2222.7561 0 1588300 -2222.7634 -2222.7634 -87.973017 27.165723 -118.98163 -172.10314 -2222.7634 0 1588400 -2222.764 -2222.764 -10.963007 2.3321711 5.2186359 -40.439827 -2222.764 0 1588500 -2222.7641 -2222.7641 0.62619297 0.67255662 0.60514214 0.60088014 -2222.7641 0 1588600 -2222.7641 -2222.7641 0.46206664 0.4940613 0.49152022 0.4006184 -2222.7641 0 1588666 -2222.7641 -2222.7641 0.13147345 0.14731149 0.24869331 -0.0015844497 -2222.7641 0 Loop time of 1.66083 on 1 procs for 395 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 = -2222.75613371 -2222.76408 -2222.76408 Force two-norm initial, final = 5.29795 0.001144 Force max component initial, final = 5.1186 0.000821817 Final line search alpha, max atom move = 1 0.000821817 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90788 | 0.90788 | 0.90788 | 0.0 | 54.66 Neigh | 0.53378 | 0.53378 | 0.53378 | 0.0 | 32.14 Comm | 0.088553 | 0.088553 | 0.088553 | 0.0 | 5.33 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.03 Other | | 0.1301 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 282 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588666 -2223.241 -2223.241 -760.39478 298.55766 -269.35358 -2310.3884 -2223.241 0 1588700 -2223.2586 -2223.2586 117.94093 -33.764043 83.799138 303.78771 -2223.2586 0 1588800 -2223.2597 -2223.2597 -86.730666 10.134183 -208.84202 -61.484163 -2223.2597 0 1588900 -2223.2599 -2223.2599 -0.42400237 -2.0298574 0.70214632 0.055703972 -2223.2599 0 1589000 -2223.2599 -2223.2599 0.70791929 2.0030448 1.2793198 -1.1586067 -2223.2599 0 1589100 -2223.2599 -2223.2599 4.6014058 1.3735277 4.8054924 7.6251971 -2223.2599 0 1589200 -2223.2599 -2223.2599 -0.18848024 -0.36847992 0.079586935 -0.27654773 -2223.2599 0 1589300 -2223.2599 -2223.2599 -0.01314721 -0.018348151 -0.013986259 -0.0071072195 -2223.2599 0 1589400 -2223.2599 -2223.2599 0.00048657002 0.00060980116 0.00041871548 0.00043119341 -2223.2599 0 1589500 -2223.2599 -2223.2599 4.9097154e-05 4.1728985e-05 4.9548071e-05 5.6014408e-05 -2223.2599 0 1589562 -2223.2599 -2223.2599 6.9805814e-07 -6.4163071e-07 -2.5915868e-06 5.327392e-06 -2223.2599 0 Loop time of 2.84412 on 1 procs for 896 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.24097821 -2223.25991819 -2223.25991819 Force two-norm initial, final = 7.8899 1.98848e-08 Force max component initial, final = 7.63468 1.76045e-08 Final line search alpha, max atom move = 1 1.76045e-08 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8524 | 1.8524 | 1.8524 | 0.0 | 65.13 Neigh | 0.64218 | 0.64218 | 0.64218 | 0.0 | 22.58 Comm | 0.12829 | 0.12829 | 0.12829 | 0.0 | 4.51 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.04 Other | | 0.2201 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 363 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589562 -2223.8982 -2223.8982 -1019.012 377.10531 -365.68146 -3068.46 -2223.8982 0 1589600 -2223.9299 -2223.9299 193.57081 109.6653 531.63388 -60.586741 -2223.9299 0 1589700 -2223.9324 -2223.9324 -22.933891 -49.596669 11.363416 -30.56842 -2223.9324 0 1589800 -2223.9324 -2223.9324 5.4202625 5.8628878 -4.241757 14.639657 -2223.9324 0 1589900 -2223.9324 -2223.9324 -1.0499786 -2.3423874 2.2904156 -3.097964 -2223.9324 0 1590000 -2223.9324 -2223.9324 -3.9168491 -3.1249442 -4.3448856 -4.2807174 -2223.9324 0 1590100 -2223.9324 -2223.9324 -0.43768824 -0.44844536 -0.51231963 -0.35229974 -2223.9324 0 1590200 -2223.9324 -2223.9324 -0.17805862 -0.069420927 -0.23780425 -0.22695068 -2223.9324 0 1590300 -2223.9324 -2223.9324 0.088206601 0.068787243 0.097671641 0.098160918 -2223.9324 0 1590309 -2223.9324 -2223.9324 0.04106852 -0.051830951 0.058082849 0.11695366 -2223.9324 0 Loop time of 2.43259 on 1 procs for 747 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 = -2223.89821174 -2223.93243305 -2223.93243305 Force two-norm initial, final = 10.4742 0.000464508 Force max component initial, final = 10.1378 0.000386405 Final line search alpha, max atom move = 1 0.000386405 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5359 | 1.5359 | 1.5359 | 0.0 | 63.14 Neigh | 0.62951 | 0.62951 | 0.62951 | 0.0 | 25.88 Comm | 0.12411 | 0.12411 | 0.12411 | 0.0 | 5.10 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.03 Other | | 0.1421 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 372 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590309 -2224.7226 -2224.7226 -1234.1022 470.29237 -441.99664 -3730.6023 -2224.7226 0 1590400 -2224.7738 -2224.7738 17.922921 41.088937 -60.68816 73.367985 -2224.7738 0 1590500 -2224.7745 -2224.7745 27.472581 25.585183 6.6518159 50.180744 -2224.7745 0 1590600 -2224.7746 -2224.7746 3.4888856 7.876194 -0.28171807 2.8721807 -2224.7746 0 1590700 -2224.7746 -2224.7746 0.73622126 -0.30401281 1.141687 1.3709896 -2224.7746 0 1590791 -2224.7746 -2224.7746 0.30215397 0.45263936 0.21769914 0.23612343 -2224.7746 0 Loop time of 1.29709 on 1 procs for 482 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 = -2224.72262559 -2224.77459806 -2224.77459806 Force two-norm initial, final = 12.7402 0.00234038 Force max component initial, final = 12.3223 0.00149455 Final line search alpha, max atom move = 1 0.00149455 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73318 | 0.73318 | 0.73318 | 0.0 | 56.53 Neigh | 0.42603 | 0.42603 | 0.42603 | 0.0 | 32.85 Comm | 0.049078 | 0.049078 | 0.049078 | 0.0 | 3.78 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.05 Other | | 0.08808 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 328 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590791 -2225.696 -2225.696 -1421.5466 564.64125 -523.87605 -4305.4051 -2225.696 0 1590800 -2225.743 -2225.743 -318.72759 -109.31267 -116.78734 -730.08274 -2225.743 0 1590900 -2225.7657 -2225.7657 -216.1515 -241.26351 -381.78497 -25.406023 -2225.7657 0 1591000 -2225.7663 -2225.7663 -4.2567249 -4.454767 -22.765766 14.450358 -2225.7663 0 1591100 -2225.7663 -2225.7663 0.023773628 -1.7406994 1.4762774 0.33574292 -2225.7663 0 1591200 -2225.7663 -2225.7663 -0.44053408 -0.83884568 0.090061829 -0.57281839 -2225.7663 0 1591300 -2225.7663 -2225.7663 0.21003656 0.9210772 -0.36298822 0.072020688 -2225.7663 0 1591400 -2225.7663 -2225.7663 0.46031189 0.76566476 0.44933403 0.16593689 -2225.7663 0 1591500 -2225.7663 -2225.7663 0.62115238 -0.42930979 1.1677514 1.1250155 -2225.7663 0 1591600 -2225.7663 -2225.7663 0.45503807 0.50270296 0.48383202 0.37857924 -2225.7663 0 1591700 -2225.7663 -2225.7663 -0.16636157 -0.26423268 -0.32232974 0.087477717 -2225.7663 0 1591800 -2225.7663 -2225.7663 -0.0043127032 -0.03304068 -0.016391612 0.036494182 -2225.7663 0 1591900 -2225.7663 -2225.7663 0.066289875 0.025133879 0.080223506 0.093512239 -2225.7663 0 1592000 -2225.7663 -2225.7663 -0.0017758027 0.00012894424 -0.0048481281 -0.00060822429 -2225.7663 0 1592025 -2225.7663 -2225.7663 0.0032271869 -0.0012129927 0.031805827 -0.020911273 -2225.7663 0 Loop time of 3.53953 on 1 procs for 1234 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 = -2225.69598245 -2225.76630449 -2225.76630449 Force two-norm initial, final = 14.7152 0.000127945 Force max component initial, final = 14.2166 0.000104992 Final line search alpha, max atom move = 1 0.000104992 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5489 | 2.5489 | 2.5489 | 0.0 | 72.01 Neigh | 0.52261 | 0.52261 | 0.52261 | 0.0 | 14.76 Comm | 0.13045 | 0.13045 | 0.13045 | 0.0 | 3.69 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.01 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.04 Other | | 0.3358 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 354 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592025 -2226.7807 -2226.7807 -1588.3877 591.21187 -627.86629 -4728.5087 -2226.7807 0 1592100 -2226.8622 -2226.8622 344.0597 456.2389 470.75261 105.18759 -2226.8622 0 1592200 -2226.8656 -2226.8656 -69.584785 -67.983994 -49.768595 -91.001766 -2226.8656 0 1592300 -2226.8658 -2226.8658 -3.2709936 7.0061181 -16.81676 -0.0023391617 -2226.8658 0 1592400 -2226.8658 -2226.8658 0.33107008 0.12824528 0.21156603 0.65339891 -2226.8658 0 1592500 -2226.8658 -2226.8658 -2.3524357 -2.7629807 -3.5156388 -0.77868767 -2226.8658 0 1592600 -2226.8658 -2226.8658 0.426948 -0.1396764 1.0518535 0.36866686 -2226.8658 0 1592700 -2226.8658 -2226.8658 -0.063677837 -0.48407584 0.11196894 0.18107339 -2226.8658 0 1592800 -2226.8658 -2226.8658 -0.10744511 -0.088471468 -0.11458901 -0.11927484 -2226.8658 0 1592900 -2226.8658 -2226.8658 -0.0067512725 0.00082348012 0.021786122 -0.042863419 -2226.8658 0 1592960 -2226.8658 -2226.8658 0.011454353 0.017618159 0.01016352 0.0065813781 -2226.8658 0 Loop time of 3.09254 on 1 procs for 935 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 = -2226.78065233 -2226.86583926 -2226.86583926 Force two-norm initial, final = 16.1638 8.29278e-05 Force max component initial, final = 15.6083 5.8127e-05 Final line search alpha, max atom move = 1 5.8127e-05 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.964 | 1.964 | 1.964 | 0.0 | 63.51 Neigh | 0.76297 | 0.76297 | 0.76297 | 0.0 | 24.67 Comm | 0.12766 | 0.12766 | 0.12766 | 0.0 | 4.13 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.03 Other | | 0.2367 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 420 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592960 -2227.9069 -2227.9069 -1588.218 634.86794 -684.02593 -4715.4961 -2227.9069 0 1593000 -2227.9877 -2227.9877 -33.286526 -61.339417 -12.863079 -25.657083 -2227.9877 0 1593100 -2227.994 -2227.994 -52.078947 -12.326803 -154.56412 10.654082 -2227.994 0 1593200 -2227.9943 -2227.9943 17.772199 22.638202 0.63267881 30.045716 -2227.9943 0 1593300 -2227.9943 -2227.9943 0.74319448 0.78623635 1.1078732 0.33547388 -2227.9943 0 1593400 -2227.9943 -2227.9943 2.8048843 6.3374778 1.1650284 0.91214667 -2227.9943 0 1593500 -2227.9943 -2227.9943 0.084294182 0.23586081 -0.76021926 0.777241 -2227.9943 0 1593600 -2227.9943 -2227.9943 0.0028804393 0.0047298209 -0.025078716 0.028990214 -2227.9943 0 1593700 -2227.9943 -2227.9943 -0.00044090742 0.0067747764 -0.0077233819 -0.00037411684 -2227.9943 0 1593735 -2227.9943 -2227.9943 0.0016603595 0.00074348494 0.0021742062 0.0020633874 -2227.9943 0 Loop time of 2.5644 on 1 procs for 775 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 = -2227.90689828 -2227.99433029 -2227.99433029 Force two-norm initial, final = 16.1703 2.46815e-05 Force max component initial, final = 15.5594 7.17196e-06 Final line search alpha, max atom move = 1 7.17196e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5175 | 1.5175 | 1.5175 | 0.0 | 59.17 Neigh | 0.7001 | 0.7001 | 0.7001 | 0.0 | 27.30 Comm | 0.091337 | 0.091337 | 0.091337 | 0.0 | 3.56 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.04 Other | | 0.2544 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 Neighbor list builds = 385 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593735 -2228.9481 -2228.9481 -1437.8624 639.43191 -698.04685 -4254.9723 -2228.9481 0 1593800 -2229.0185 -2229.0185 25.788352 79.828128 -23.518844 21.055772 -2229.0185 0 1593900 -2229.0202 -2229.0202 3.5834016 -12.735392 10.599519 12.886078 -2229.0202 0 1594000 -2229.0202 -2229.0202 -1.6010306 -2.7932742 -1.051155 -0.95866254 -2229.0202 0 1594100 -2229.0203 -2229.0203 -0.33378931 -0.68626662 -0.82754575 0.51244444 -2229.0203 0 1594200 -2229.0203 -2229.0203 0.022452201 -0.66097116 -0.33475533 1.0630831 -2229.0203 0 1594300 -2229.0203 -2229.0203 -0.088533397 -0.18631534 -0.061271096 -0.018013759 -2229.0203 0 1594310 -2229.0203 -2229.0203 -0.086829318 -0.0081478808 -0.14715314 -0.10518693 -2229.0203 0 Loop time of 1.80494 on 1 procs for 575 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 = -2228.94805232 -2229.02025512 -2229.02025512 Force two-norm initial, final = 14.6616 0.000762648 Force max component initial, final = 14.0346 0.000485254 Final line search alpha, max atom move = 1 0.000485254 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9963 | 0.9963 | 0.9963 | 0.0 | 55.20 Neigh | 0.60546 | 0.60546 | 0.60546 | 0.0 | 33.54 Comm | 0.081396 | 0.081396 | 0.081396 | 0.0 | 4.51 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.04 Other | | 0.1209 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 Neighbor list builds = 342 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594310 -2229.7261 -2229.7261 -1066.5033 589.60326 -669.57463 -3119.5385 -2229.7261 0 1594400 -2229.7639 -2229.7639 9.2221883 9.6450269 24.877117 -6.8555791 -2229.7639 0 1594500 -2229.7645 -2229.7645 -8.8101787 22.708596 -12.569018 -36.570115 -2229.7645 0 1594600 -2229.7645 -2229.7645 0.63537118 -1.9394557 0.85118477 2.9943845 -2229.7645 0 1594700 -2229.7645 -2229.7645 -1.1854945 3.8767322 -3.5477904 -3.8854254 -2229.7645 0 1594800 -2229.7645 -2229.7645 -0.062174285 0.0045041599 -0.33940166 0.14837465 -2229.7645 0 1594900 -2229.7645 -2229.7645 -0.50428429 -0.40497373 -0.3977248 -0.71015435 -2229.7645 0 1595000 -2229.7645 -2229.7645 0.044260002 -0.13018677 0.1290782 0.13388857 -2229.7645 0 1595100 -2229.7645 -2229.7645 0.020863976 0.039466137 0.052317465 -0.029191674 -2229.7645 0 1595200 -2229.7645 -2229.7645 -0.0026132247 0.0051529468 0.012341259 -0.02533388 -2229.7645 0 1595300 -2229.7645 -2229.7645 -0.0002094046 0.010443075 0.0124825 -0.023553789 -2229.7645 0 1595400 -2229.7645 -2229.7645 -0.011031074 -0.012923725 -0.020985982 0.00081648618 -2229.7645 0 1595500 -2229.7645 -2229.7645 0.00034809327 1.1833627e-05 0.0005249599 0.0005074863 -2229.7645 0 1595600 -2229.7645 -2229.7645 3.9766522e-05 3.2719409e-05 -2.3693727e-06 8.8949529e-05 -2229.7645 0 1595700 -2229.7645 -2229.7645 -4.3180755e-08 -2.9937801e-07 4.7012249e-08 1.228235e-07 -2229.7645 0 1595761 -2229.7645 -2229.7645 -1.3141457e-07 -1.5511122e-07 -3.0183143e-07 6.269894e-08 -2229.7645 0 Loop time of 3.97502 on 1 procs for 1451 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.72606024 -2229.7645449 -2229.7645449 Force two-norm initial, final = 10.9069 1.14701e-09 Force max component initial, final = 10.2861 9.951e-10 Final line search alpha, max atom move = 1 9.951e-10 Iterations, force evaluations = 1451 2902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9329 | 2.9329 | 2.9329 | 0.0 | 73.78 Neigh | 0.51942 | 0.51942 | 0.51942 | 0.0 | 13.07 Comm | 0.15588 | 0.15588 | 0.15588 | 0.0 | 3.92 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.01 Modify | 0.0015907 | 0.0015907 | 0.0015907 | 0.0 | 0.04 Other | | 0.3649 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48570 ave 48570 max 48570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48570 Ave neighs/atom = 418.707 Neighbor list builds = 350 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595761 -2230.0325 -2230.0325 -383.93869 544.69696 -527.4346 -1169.0784 -2230.0325 0 1595800 -2230.0375 -2230.0375 9.2210449 2.6670469 12.541721 12.454367 -2230.0375 0 1595900 -2230.038 -2230.038 19.367799 17.734612 22.297438 18.071348 -2230.038 0 1596000 -2230.038 -2230.038 -1.5202306 -3.3756333 6.4000017 -7.5850602 -2230.038 0 1596100 -2230.038 -2230.038 1.5960909 0.68770692 2.7880097 1.312556 -2230.038 0 1596200 -2230.038 -2230.038 -0.51095709 -0.29072375 -0.31682033 -0.92532719 -2230.038 0 1596300 -2230.038 -2230.038 0.21241289 0.41748173 -0.047949408 0.26770635 -2230.038 0 1596400 -2230.038 -2230.038 -0.00056571317 -0.015119718 -0.013583146 0.027005724 -2230.038 0 1596500 -2230.038 -2230.038 -0.00065186307 -0.0020425097 0.0015278828 -0.0014409623 -2230.038 0 1596517 -2230.038 -2230.038 -0.00033536111 -0.00037936172 -0.00014356654 -0.00048315507 -2230.038 0 Loop time of 1.9252 on 1 procs for 756 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 = -2230.03246238 -2230.03803296 -2230.03803296 Force two-norm initial, final = 4.66561 4.3928e-06 Force max component initial, final = 3.85394 1.59279e-06 Final line search alpha, max atom move = 1 1.59279e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1139 | 1.1139 | 1.1139 | 0.0 | 57.86 Neigh | 0.52134 | 0.52134 | 0.52134 | 0.0 | 27.08 Comm | 0.13442 | 0.13442 | 0.13442 | 0.0 | 6.98 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.04 Other | | 0.1545 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 344 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596517 -2229.728 -2229.728 469.84423 398.47647 -296.16686 1307.2231 -2229.728 0 1596600 -2229.734 -2229.734 -31.045503 23.692794 -58.395444 -58.433857 -2229.734 0 1596700 -2229.7342 -2229.7342 -2.8917297 0.79666144 -2.3873191 -7.0845315 -2229.7342 0 1596800 -2229.7342 -2229.7342 0.84129744 0.93154102 1.9847149 -0.39236358 -2229.7342 0 1596900 -2229.7342 -2229.7342 -0.36030618 -0.37168282 -0.7510485 0.041812787 -2229.7342 0 1596995 -2229.7342 -2229.7342 -0.024213231 -0.074463598 -0.00090105591 0.0027249608 -2229.7342 0 Loop time of 1.53556 on 1 procs for 478 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 = -2229.72797553 -2229.73421537 -2229.73421537 Force two-norm initial, final = 4.69586 0.000247605 Force max component initial, final = 4.30899 0.000245472 Final line search alpha, max atom move = 1 0.000245472 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93542 | 0.93542 | 0.93542 | 0.0 | 60.92 Neigh | 0.41159 | 0.41159 | 0.41159 | 0.0 | 26.80 Comm | 0.088559 | 0.088559 | 0.088559 | 0.0 | 5.77 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.03 Other | | 0.09937 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 234 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596995 -2228.845 -2228.845 1328.8293 212.15455 -55.786568 3830.1199 -2228.845 0 1597000 -2228.8711 -2228.8711 -4918.9669 -6052.5652 -6304.6537 -2399.6819 -2228.8711 0 1597100 -2228.8952 -2228.8952 -85.957374 -355.27641 -76.58323 173.98752 -2228.8952 0 1597200 -2228.8956 -2228.8956 -0.84537081 -0.89593092 -0.42543332 -1.2147482 -2228.8956 0 1597300 -2228.8956 -2228.8956 -1.0021796 -1.9337456 -1.1900968 0.11730364 -2228.8956 0 1597400 -2228.8956 -2228.8956 0.65768428 0.6359099 0.57508924 0.7620537 -2228.8956 0 1597500 -2228.8956 -2228.8956 0.77829371 0.38401962 0.88555679 1.0653047 -2228.8956 0 1597600 -2228.8956 -2228.8956 -0.13460845 -0.084227433 -0.11488124 -0.20471668 -2228.8956 0 1597700 -2228.8956 -2228.8956 -0.023552487 -0.016034986 -0.025851236 -0.028771239 -2228.8956 0 1597758 -2228.8956 -2228.8956 -0.032773841 -0.042072306 -0.026411807 -0.029837408 -2228.8956 0 Loop time of 2.70135 on 1 procs for 763 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.8449719 -2228.8955734 -2228.8955734 Force two-norm initial, final = 12.9165 0.000199406 Force max component initial, final = 12.6264 0.000138741 Final line search alpha, max atom move = 1 0.000138741 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7041 | 1.7041 | 1.7041 | 0.0 | 63.08 Neigh | 0.64163 | 0.64163 | 0.64163 | 0.0 | 23.75 Comm | 0.086543 | 0.086543 | 0.086543 | 0.0 | 3.20 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.03 Other | | 0.2681 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 Neighbor list builds = 360 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597758 -2227.5814 -2227.5814 1980.4054 -14.353434 159.25961 5796.31 -2227.5814 0 1597800 -2227.6835 -2227.6835 -393.01015 -128.84849 -459.64426 -590.5377 -2227.6835 0 1597900 -2227.6899 -2227.6899 -14.162871 -38.14919 -28.827265 24.487841 -2227.6899 0 1598000 -2227.6906 -2227.6906 -1.5792222 -0.33430385 -3.4012088 -1.0021539 -2227.6906 0 1598100 -2227.6907 -2227.6907 0.96745141 -3.5707063 -0.78780204 7.2608626 -2227.6907 0 1598200 -2227.6907 -2227.6907 0.0072837153 -0.64999316 1.1711053 -0.49926101 -2227.6907 0 1598269 -2227.6907 -2227.6907 -0.032617613 -0.24798248 0.058246286 0.091883358 -2227.6907 0 Loop time of 1.39108 on 1 procs for 511 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 = -2227.58139154 -2227.69066625 -2227.69066625 Force two-norm initial, final = 19.5183 0.00110217 Force max component initial, final = 19.1131 0.000818124 Final line search alpha, max atom move = 1 0.000818124 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75417 | 0.75417 | 0.75417 | 0.0 | 54.21 Neigh | 0.48864 | 0.48864 | 0.48864 | 0.0 | 35.13 Comm | 0.060386 | 0.060386 | 0.060386 | 0.0 | 4.34 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.04 Other | | 0.08724 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 400 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598269 -2226.1709 -2226.1709 2285.3521 -227.3776 274.82199 6808.6118 -2226.1709 0 1598300 -2226.3062 -2226.3062 692.97467 1045.031 -5.1391219 1039.0321 -2226.3062 0 1598400 -2226.3166 -2226.3166 27.227695 38.888504 41.459582 1.3349997 -2226.3166 0 1598500 -2226.3173 -2226.3173 -6.2912695 0.37610388 -1.185059 -18.064853 -2226.3173 0 1598600 -2226.3174 -2226.3174 -7.2466507 -7.8391968 -5.4201985 -8.480557 -2226.3174 0 1598700 -2226.3174 -2226.3174 1.3789171 1.9282301 0.61092907 1.5975922 -2226.3174 0 1598800 -2226.3174 -2226.3174 0.23542958 -0.34563369 2.8897746 -1.8378522 -2226.3174 0 1598900 -2226.3174 -2226.3174 -0.0019433533 0.092567025 0.060059583 -0.15845667 -2226.3174 0 1599000 -2226.3174 -2226.3174 0.041149445 0.065223669 0.044463986 0.01376068 -2226.3174 0 1599100 -2226.3174 -2226.3174 0.0031186975 0.0013970582 0.0056713802 0.0022876541 -2226.3174 0 1599187 -2226.3174 -2226.3174 -0.00046336978 -0.00057368808 -0.0022604909 0.0014440697 -2226.3174 0 Loop time of 3.33469 on 1 procs for 918 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 = -2226.17088206 -2226.31737437 -2226.31737437 Force two-norm initial, final = 22.9528 9.27075e-06 Force max component initial, final = 22.4599 7.45973e-06 Final line search alpha, max atom move = 1 7.45973e-06 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2093 | 2.2093 | 2.2093 | 0.0 | 66.25 Neigh | 0.66912 | 0.66912 | 0.66912 | 0.0 | 20.07 Comm | 0.18176 | 0.18176 | 0.18176 | 0.0 | 5.45 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.03 Other | | 0.2731 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 397 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599187 -2224.7779 -2224.7779 2350.3362 -345.91266 328.78446 7068.1368 -2224.7779 0 1599200 -2224.9021 -2224.9021 47.682094 141.12011 127.49268 -125.56651 -2224.9021 0 1599300 -2224.9291 -2224.9291 -112.5162 6.1322369 240.27043 -583.95126 -2224.9291 0 1599400 -2224.9317 -2224.9317 0.40702512 1.0271896 0.2909926 -0.097106847 -2224.9317 0 1599500 -2224.9317 -2224.9317 -1.2534846 -5.1633287 -2.8651354 4.2680102 -2224.9317 0 1599600 -2224.9317 -2224.9317 0.92073188 -0.31605781 3.4252933 -0.34703982 -2224.9317 0 1599665 -2224.9317 -2224.9317 -0.060117754 -0.14133526 -0.041394297 0.002376291 -2224.9317 0 Loop time of 2.24006 on 1 procs for 478 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.77787693 -2224.93173943 -2224.93173943 Force two-norm initial, final = 23.8461 0.000522802 Force max component initial, final = 23.3266 0.000466721 Final line search alpha, max atom move = 1 0.000466721 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1815 | 1.1815 | 1.1815 | 0.0 | 52.74 Neigh | 0.7243 | 0.7243 | 0.7243 | 0.0 | 32.33 Comm | 0.1625 | 0.1625 | 0.1625 | 0.0 | 7.25 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.03 Other | | 0.1711 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 334 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599665 -2223.4957 -2223.4957 2201.5264 -461.88875 327.9575 6738.5104 -2223.4957 0 1599700 -2223.6236 -2223.6236 -99.261396 31.189072 -431.74278 102.76952 -2223.6236 0 1599800 -2223.6342 -2223.6342 -102.2144 -178.35298 -49.463765 -78.826456 -2223.6342 0 1599900 -2223.6344 -2223.6344 0.37341908 -1.3940544 -1.9017992 4.4161109 -2223.6344 0 1600000 -2223.6345 -2223.6345 -0.81069977 -0.85058466 -1.8090319 0.22751726 -2223.6345 0 1600100 -2223.6345 -2223.6345 -1.6835886 -1.9984935 -1.417933 -1.6343392 -2223.6345 0 1600200 -2223.6345 -2223.6345 0.018144446 -0.35544319 -0.49644034 0.90631686 -2223.6345 0 1600264 -2223.6345 -2223.6345 0.059314746 -0.13950436 0.035889446 0.28155916 -2223.6345 0 Loop time of 2.56136 on 1 procs for 599 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 = -2223.49566483 -2223.63446597 -2223.63446597 Force two-norm initial, final = 22.7618 0.00127234 Force max component initial, final = 22.2495 0.000929626 Final line search alpha, max atom move = 1 0.000929626 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5602 | 1.5602 | 1.5602 | 0.0 | 60.91 Neigh | 0.78539 | 0.78539 | 0.78539 | 0.0 | 30.66 Comm | 0.059858 | 0.059858 | 0.059858 | 0.0 | 2.34 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.03 Other | | 0.1551 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 380 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600264 -2222.3704 -2222.3704 1983.5553 -460.36126 306.75755 6104.2697 -2222.3704 0 1600300 -2222.4758 -2222.4758 -222.03596 -356.66567 530.60466 -840.04688 -2222.4758 0 1600400 -2222.4823 -2222.4823 2.5897847 13.215532 12.200977 -17.647154 -2222.4823 0 1600500 -2222.483 -2222.483 1.8799466 1.1106581 2.6433248 1.8858569 -2222.483 0 1600600 -2222.4831 -2222.4831 6.8075938 15.375554 20.460446 -15.413219 -2222.4831 0 1600700 -2222.4831 -2222.4831 0.52050024 -0.073139456 0.49104528 1.1435949 -2222.4831 0 1600800 -2222.4831 -2222.4831 0.64999939 0.43841253 0.79061401 0.72097162 -2222.4831 0 1600900 -2222.4831 -2222.4831 -0.042689633 -0.037006462 -0.046907323 -0.044155114 -2222.4831 0 1601000 -2222.4831 -2222.4831 -0.2595657 -0.29304469 -0.35427435 -0.13137807 -2222.4831 0 1601100 -2222.4831 -2222.4831 -0.0055732306 -0.0025619522 -0.0068173317 -0.0073404079 -2222.4831 0 1601200 -2222.4831 -2222.4831 -0.0012381356 -0.0018846928 0.00026368499 -0.002093399 -2222.4831 0 1601300 -2222.4831 -2222.4831 -9.9350226e-05 0.00056808079 2.9985407e-05 -0.00089611687 -2222.4831 0 1601400 -2222.4831 -2222.4831 5.9591231e-09 4.5551847e-08 -1.2752572e-07 9.9851239e-08 -2222.4831 0 1601432 -2222.4831 -2222.4831 3.8669655e-07 6.2576758e-07 1.566498e-07 3.7767227e-07 -2222.4831 0 Loop time of 3.74533 on 1 procs for 1168 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 = -2222.37042681 -2222.48309963 -2222.48309963 Force two-norm initial, final = 20.6278 2.89315e-09 Force max component initial, final = 20.1649 2.06822e-09 Final line search alpha, max atom move = 1 2.06822e-09 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4959 | 2.4959 | 2.4959 | 0.0 | 66.64 Neigh | 0.83605 | 0.83605 | 0.83605 | 0.0 | 22.32 Comm | 0.15083 | 0.15083 | 0.15083 | 0.0 | 4.03 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.03 Other | | 0.2611 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 432 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601432 -2221.4172 -2221.4172 1710.7912 -444.19355 289.93192 5286.6351 -2221.4172 0 1601500 -2221.4984 -2221.4984 62.402083 68.45597 70.623933 48.126346 -2221.4984 0 1601600 -2221.5015 -2221.5015 -10.399113 7.95063 -35.923226 -3.2247424 -2221.5015 0 1601700 -2221.5015 -2221.5015 0.069769766 0.029557651 1.1438473 -0.96409562 -2221.5015 0 1601800 -2221.5015 -2221.5015 0.31144664 0.097900824 0.27773412 0.55870497 -2221.5015 0 1601900 -2221.5015 -2221.5015 -0.66362314 -0.52767536 -0.43651569 -1.0266784 -2221.5015 0 1602000 -2221.5015 -2221.5015 0.46220852 0.39200107 0.40454326 0.59008122 -2221.5015 0 1602100 -2221.5015 -2221.5015 -0.083891115 0.075654988 -0.14023473 -0.1870936 -2221.5015 0 1602200 -2221.5015 -2221.5015 0.0094290498 0.068432406 0.039636047 -0.079781303 -2221.5015 0 1602300 -2221.5015 -2221.5015 0.085506777 0.046479875 0.065333264 0.14470719 -2221.5015 0 1602400 -2221.5015 -2221.5015 -0.0028375355 -0.0017663438 0.0052809305 -0.012027193 -2221.5015 0 1602500 -2221.5015 -2221.5015 -0.0028891483 -0.0050309355 -0.00091787752 -0.0027186319 -2221.5015 0 1602600 -2221.5015 -2221.5015 2.8340217e-05 4.0078672e-05 2.6640809e-05 1.830117e-05 -2221.5015 0 1602681 -2221.5015 -2221.5015 1.764815e-07 7.0784662e-07 -2.3782829e-07 5.9426188e-08 -2221.5015 0 Loop time of 3.64664 on 1 procs for 1249 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.41718813 -2221.50149254 -2221.50149254 Force two-norm initial, final = 17.8784 2.58161e-09 Force max component initial, final = 17.4715 2.34038e-09 Final line search alpha, max atom move = 1 2.34038e-09 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5822 | 2.5822 | 2.5822 | 0.0 | 70.81 Neigh | 0.56316 | 0.56316 | 0.56316 | 0.0 | 15.44 Comm | 0.171 | 0.171 | 0.171 | 0.0 | 4.69 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0013399 | 0.0013399 | 0.0013399 | 0.0 | 0.04 Other | | 0.3287 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 326 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602681 -2220.639 -2220.639 1382.0054 -400.00497 220.16217 4325.8589 -2220.639 0 1602700 -2220.6893 -2220.6893 59.490108 207.69388 -80.190867 50.967307 -2220.6893 0 1602800 -2220.6964 -2220.6964 0.83095256 3.6833661 0.81917472 -2.0096831 -2220.6964 0 1602900 -2220.6965 -2220.6965 2.1692749 0.19948254 3.7539728 2.5543695 -2220.6965 0 1603000 -2220.6966 -2220.6966 -1.7952889 -4.1907307 0.057414878 -1.2525509 -2220.6966 0 1603100 -2220.6966 -2220.6966 -0.062356712 -0.086248088 -0.57499208 0.47417003 -2220.6966 0 1603200 -2220.6966 -2220.6966 -0.082784853 -0.061037908 -0.019841427 -0.16747522 -2220.6966 0 1603300 -2220.6966 -2220.6966 0.013781118 0.00071186495 -0.01852768 0.059159171 -2220.6966 0 1603344 -2220.6966 -2220.6966 -0.0077452738 0.027052847 0.0076420502 -0.057930719 -2220.6966 0 Loop time of 2.11099 on 1 procs for 663 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 = -2220.63904373 -2220.69657633 -2220.69657633 Force two-norm initial, final = 14.641 0.000285763 Force max component initial, final = 14.3019 0.000191526 Final line search alpha, max atom move = 1 0.000191526 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 68.90 Neigh | 0.40985 | 0.40985 | 0.40985 | 0.0 | 19.41 Comm | 0.06394 | 0.06394 | 0.06394 | 0.0 | 3.03 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.04 Other | | 0.1817 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 289 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603344 -2220.0316 -2220.0316 1080.8201 -317.46513 173.61589 3386.3095 -2220.0316 0 1603400 -2220.0658 -2220.0658 10.357428 33.72349 19.051467 -21.702673 -2220.0658 0 1603500 -2220.0673 -2220.0673 -0.1613184 -1.3001072 4.0838134 -3.2676614 -2220.0673 0 1603600 -2220.0673 -2220.0673 0.8170234 2.5712554 -0.65983191 0.53964666 -2220.0673 0 1603700 -2220.0673 -2220.0673 0.10569938 0.062948195 0.095933818 0.15821613 -2220.0673 0 1603800 -2220.0673 -2220.0673 0.11498704 0.19477398 -0.12254788 0.27273501 -2220.0673 0 1603900 -2220.0673 -2220.0673 0.023644985 -0.34090737 0.17243107 0.23941124 -2220.0673 0 1604000 -2220.0673 -2220.0673 -0.016864763 0.024949002 0.040567013 -0.11611031 -2220.0673 0 1604088 -2220.0673 -2220.0673 -0.010718831 -0.0084926554 -0.014054899 -0.0096089402 -2220.0673 0 Loop time of 2.75085 on 1 procs for 744 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 = -2220.03163524 -2220.06729097 -2220.06729097 Force two-norm initial, final = 11.463 8.77101e-05 Force max component initial, final = 11.1993 4.64937e-05 Final line search alpha, max atom move = 1 4.64937e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7058 | 1.7058 | 1.7058 | 0.0 | 62.01 Neigh | 0.63753 | 0.63753 | 0.63753 | 0.0 | 23.18 Comm | 0.1219 | 0.1219 | 0.1219 | 0.0 | 4.43 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.03 Other | | 0.2846 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 294 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604088 -2219.592 -2219.592 758.59742 -279.86658 113.7519 2441.9069 -2219.592 0 1604100 -2219.607 -2219.607 113.00812 153.5783 -47.494078 232.94014 -2219.607 0 1604200 -2219.6108 -2219.6108 11.981242 8.9557665 15.304324 11.683636 -2219.6108 0 1604300 -2219.6108 -2219.6108 34.677565 48.08677 37.719622 18.226304 -2219.6108 0 1604400 -2219.6109 -2219.6109 -0.55813027 -1.3798296 -0.75356286 0.4590017 -2219.6109 0 1604500 -2219.6109 -2219.6109 0.36880924 0.15490533 0.74702885 0.20449355 -2219.6109 0 1604575 -2219.6109 -2219.6109 -0.01088205 0.016390127 -0.05736025 0.0083239716 -2219.6109 0 Loop time of 1.9489 on 1 procs for 487 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 = -2219.59200564 -2219.61085394 -2219.61085394 Force two-norm initial, final = 8.2824 0.00021069 Force max component initial, final = 8.07804 0.000189785 Final line search alpha, max atom move = 1 0.000189785 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.235 | 1.235 | 1.235 | 0.0 | 63.37 Neigh | 0.46921 | 0.46921 | 0.46921 | 0.0 | 24.08 Comm | 0.091032 | 0.091032 | 0.091032 | 0.0 | 4.67 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.03 Other | | 0.1529 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 230 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604575 -2219.3158 -2219.3158 495.1547 -161.06591 87.841311 1558.6887 -2219.3158 0 1604600 -2219.3224 -2219.3224 -264.16243 -315.037 -303.24015 -174.21015 -2219.3224 0 1604700 -2219.3233 -2219.3233 -27.044138 -18.998946 11.377715 -73.511183 -2219.3233 0 1604800 -2219.3234 -2219.3234 0.00071927118 2.0780701 -4.4432403 2.367328 -2219.3234 0 1604900 -2219.3234 -2219.3234 1.4927993 1.3203182 5.4189162 -2.2608364 -2219.3234 0 1605000 -2219.3234 -2219.3234 -0.32248178 -0.298948 -0.44852412 -0.21997322 -2219.3234 0 1605100 -2219.3234 -2219.3234 -0.069434097 -0.032319404 -0.064271467 -0.11171142 -2219.3234 0 1605200 -2219.3234 -2219.3234 -0.059443355 -0.11013009 -0.029200989 -0.038998988 -2219.3234 0 1605293 -2219.3234 -2219.3234 -0.10297625 -0.011441325 -0.21738866 -0.080098769 -2219.3234 0 Loop time of 1.98219 on 1 procs for 718 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 = -2219.31575103 -2219.32337455 -2219.32337455 Force two-norm initial, final = 5.28039 0.000768497 Force max component initial, final = 5.15725 0.000719358 Final line search alpha, max atom move = 1 0.000719358 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3245 | 1.3245 | 1.3245 | 0.0 | 66.82 Neigh | 0.39859 | 0.39859 | 0.39859 | 0.0 | 20.11 Comm | 0.072556 | 0.072556 | 0.072556 | 0.0 | 3.66 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.04 Other | | 0.1856 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 246 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605293 -2219.2009 -2219.2009 218.77098 -29.50456 34.138002 651.6795 -2219.2009 0 1605300 -2219.2018 -2219.2018 38.572789 -0.14991905 5.7009477 110.16734 -2219.2018 0 1605400 -2219.2023 -2219.2023 1.9545595 -4.8967689 -5.1545871 15.915035 -2219.2023 0 1605500 -2219.2023 -2219.2023 3.0266701 3.3064957 3.9401184 1.8333961 -2219.2023 0 1605515 -2219.2023 -2219.2023 0.02734358 -0.34983951 0.07334512 0.35852513 -2219.2023 0 Loop time of 0.628281 on 1 procs for 222 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.20092961 -2219.20229878 -2219.20229878 Force two-norm initial, final = 2.19869 0.0018489 Force max component initial, final = 2.15649 0.00118641 Final line search alpha, max atom move = 1 0.00118641 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30159 | 0.30159 | 0.30159 | 0.0 | 48.00 Neigh | 0.24494 | 0.24494 | 0.24494 | 0.0 | 38.99 Comm | 0.021292 | 0.021292 | 0.021292 | 0.0 | 3.39 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.04 Other | | 0.06017 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 178 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605515 -2219.2459 -2219.2459 -81.593422 13.476761 -16.615615 -241.64141 -2219.2459 0 1605600 -2219.246 -2219.246 0.64432435 8.1009077 -6.908633 0.7406983 -2219.246 0 1605700 -2219.246 -2219.246 1.3105058 2.377542 1.9367897 -0.38281428 -2219.246 0 1605800 -2219.246 -2219.246 0.31721134 0.51126804 0.11294804 0.32741794 -2219.246 0 1605900 -2219.246 -2219.246 -0.022431534 0.98311439 -0.61511926 -0.43528973 -2219.246 0 1606000 -2219.246 -2219.246 -0.07319939 0.021016362 -0.063229596 -0.17738494 -2219.246 0 1606100 -2219.246 -2219.246 -0.010371798 -0.023542222 -0.015104149 0.0075309771 -2219.246 0 1606200 -2219.246 -2219.246 -0.0036132887 -0.0093915886 -0.0092490172 0.0078007396 -2219.246 0 1606275 -2219.246 -2219.246 -6.049851e-05 -0.00010968302 4.3532772e-05 -0.00011534529 -2219.246 0 Loop time of 1.69638 on 1 procs for 760 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.24585493 -2219.24602636 -2219.24602636 Force two-norm initial, final = 0.81481 2.66797e-06 Force max component initial, final = 0.799666 6.36678e-07 Final line search alpha, max atom move = 1 6.36678e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2012 | 1.2012 | 1.2012 | 0.0 | 70.81 Neigh | 0.27394 | 0.27394 | 0.27394 | 0.0 | 16.15 Comm | 0.04592 | 0.04592 | 0.04592 | 0.0 | 2.71 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.05 Other | | 0.1744 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 140 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606275 -2219.4516 -2219.4516 -326.55816 122.80375 -41.3306 -1061.1476 -2219.4516 0 1606300 -2219.4551 -2219.4551 -21.636073 88.360157 -138.95688 -14.311498 -2219.4551 0 1606400 -2219.4554 -2219.4554 -21.568485 -18.14006 -9.9276053 -36.637789 -2219.4554 0 1606500 -2219.4555 -2219.4555 -0.87443959 -0.73348088 -1.211149 -0.67868888 -2219.4555 0 1606600 -2219.4555 -2219.4555 -0.52916784 -0.46449075 -0.49864326 -0.62436951 -2219.4555 0 1606700 -2219.4555 -2219.4555 -0.30452737 -0.89219078 0.015444465 -0.0368358 -2219.4555 0 1606800 -2219.4555 -2219.4555 -0.1903176 -0.43901817 -0.0026827625 -0.12925187 -2219.4555 0 1606900 -2219.4555 -2219.4555 -0.053357699 -0.15197791 0.065876544 -0.073971732 -2219.4555 0 1607000 -2219.4555 -2219.4555 -0.0038900877 0.030394532 -0.015983691 -0.026081104 -2219.4555 0 1607100 -2219.4555 -2219.4555 -0.023797777 0.024357576 -0.060769486 -0.03498142 -2219.4555 0 1607101 -2219.4555 -2219.4555 0.00069797595 -0.00054508527 -0.0038667369 0.00650575 -2219.4555 0 Loop time of 2.73859 on 1 procs for 826 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 = -2219.45164542 -2219.45546052 -2219.45546052 Force two-norm initial, final = 3.59886 3.12657e-05 Force max component initial, final = 3.51159 2.15291e-05 Final line search alpha, max atom move = 1 2.15291e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8756 | 1.8756 | 1.8756 | 0.0 | 68.49 Neigh | 0.54365 | 0.54365 | 0.54365 | 0.0 | 19.85 Comm | 0.066192 | 0.066192 | 0.066192 | 0.0 | 2.42 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.03 Other | | 0.252 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 254 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607101 -2219.8191 -2219.8191 -592.51755 205.63436 -93.955261 -1889.2318 -2219.8191 0 1607200 -2219.8312 -2219.8312 11.529712 50.660625 -18.787815 2.7163259 -2219.8312 0 1607300 -2219.8314 -2219.8314 -4.240575 -0.89979811 -6.6327018 -5.189225 -2219.8314 0 1607400 -2219.8314 -2219.8314 0.46262053 0.69389463 0.58848177 0.10548519 -2219.8314 0 1607500 -2219.8314 -2219.8314 -0.021937334 -0.11522821 -0.33990288 0.38931909 -2219.8314 0 1607600 -2219.8314 -2219.8314 -1.0234183 -0.22527431 -1.0779612 -1.7670194 -2219.8314 0 1607622 -2219.8314 -2219.8314 -0.037252528 -0.059977213 -0.016203511 -0.03557686 -2219.8314 0 Loop time of 2.0025 on 1 procs for 521 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 = -2219.8191059 -2219.83137327 -2219.83137327 Force two-norm initial, final = 6.40449 0.000374199 Force max component initial, final = 6.25138 0.000198427 Final line search alpha, max atom move = 1 0.000198427 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2831 | 1.2831 | 1.2831 | 0.0 | 64.07 Neigh | 0.43984 | 0.43984 | 0.43984 | 0.0 | 21.96 Comm | 0.094714 | 0.094714 | 0.094714 | 0.0 | 4.73 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.03 Other | | 0.1842 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 284 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607622 -2220.3522 -2220.3522 -854.10153 256.77325 -129.56984 -2689.508 -2220.3522 0 1607700 -2220.3768 -2220.3768 -114.44951 52.219595 -239.37503 -156.1931 -2220.3768 0 1607800 -2220.3776 -2220.3776 -15.786451 -5.6243947 -10.965883 -30.769075 -2220.3776 0 1607900 -2220.3776 -2220.3776 0.032436533 0.25142083 0.43602009 -0.59013132 -2220.3776 0 1608000 -2220.3776 -2220.3776 -0.37643671 0.98224926 -1.0725291 -1.0390303 -2220.3776 0 1608054 -2220.3776 -2220.3776 0.078765093 0.070364697 0.20448719 -0.038556607 -2220.3776 0 Loop time of 1.55994 on 1 procs for 432 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.35222114 -2220.37759573 -2220.37759573 Force two-norm initial, final = 9.10475 0.00127757 Force max component initial, final = 8.89805 0.000676391 Final line search alpha, max atom move = 1 0.000676391 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79619 | 0.79619 | 0.79619 | 0.0 | 51.04 Neigh | 0.56465 | 0.56465 | 0.56465 | 0.0 | 36.20 Comm | 0.065992 | 0.065992 | 0.065992 | 0.0 | 4.23 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.03 Other | | 0.1325 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 303 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608054 -2221.0552 -2221.0552 -1104.8179 319.19321 -172.80925 -3460.8376 -2221.0552 0 1608100 -2221.0951 -2221.0951 -199.75628 -192.76978 -341.77184 -64.727211 -2221.0951 0 1608200 -2221.0979 -2221.0979 5.4691392 189.10235 -98.270885 -74.424049 -2221.0979 0 1608300 -2221.0981 -2221.0981 -7.0719236 1.1899772 -3.9899825 -18.415765 -2221.0981 0 1608400 -2221.0981 -2221.0981 -4.958712 -4.4554193 -4.9220519 -5.4986648 -2221.0981 0 1608500 -2221.0981 -2221.0981 0.018638863 0.71997764 -0.53960204 -0.12445902 -2221.0981 0 1608600 -2221.0981 -2221.0981 -0.18846808 0.066562384 -0.57226766 -0.059698967 -2221.0981 0 1608700 -2221.0981 -2221.0981 -0.1615845 -0.11856977 0.24276509 -0.60894882 -2221.0981 0 1608800 -2221.0981 -2221.0981 0.16417742 0.62144615 -0.059373682 -0.069540197 -2221.0981 0 1608900 -2221.0981 -2221.0981 -0.088167983 -0.088246779 -0.14396403 -0.032293135 -2221.0981 0 1609000 -2221.0981 -2221.0981 -0.17001823 -0.12918119 -0.19282578 -0.18804773 -2221.0981 0 1609100 -2221.0981 -2221.0981 0.053499781 0.13681469 0.12881329 -0.10512864 -2221.0981 0 1609200 -2221.0981 -2221.0981 0.04430975 0.046384943 0.031692995 0.054851311 -2221.0981 0 1609300 -2221.0981 -2221.0981 0.0058320304 0.0090846998 0.010295441 -0.0018840492 -2221.0981 0 1609400 -2221.0981 -2221.0981 0.00017061421 -0.0003550869 0.0001319394 0.00073499014 -2221.0981 0 1609500 -2221.0981 -2221.0981 7.464679e-06 -5.0921629e-07 -6.5002058e-05 8.7905311e-05 -2221.0981 0 1609600 -2221.0981 -2221.0981 5.6092401e-08 1.0822962e-07 3.4034026e-08 2.6013559e-08 -2221.0981 0 1609630 -2221.0981 -2221.0981 -2.4654222e-09 -5.6861667e-09 -1.1612211e-09 -5.4887861e-10 -2221.0981 0 Loop time of 3.7333 on 1 procs for 1576 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 = -2221.05516275 -2221.09810788 -2221.09810788 Force two-norm initial, final = 11.7132 5.00138e-11 Force max component initial, final = 11.4473 1.88018e-11 Final line search alpha, max atom move = 1 1.88018e-11 Iterations, force evaluations = 1576 3152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.728 | 2.728 | 2.728 | 0.0 | 73.07 Neigh | 0.5699 | 0.5699 | 0.5699 | 0.0 | 15.27 Comm | 0.11162 | 0.11162 | 0.11162 | 0.0 | 2.99 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.01 Modify | 0.016965 | 0.016965 | 0.016965 | 0.0 | 0.45 Other | | 0.3064 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 318 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609630 -2221.9307 -2221.9307 -1363.5704 354.08933 -229.01951 -4215.781 -2221.9307 0 1609700 -2221.9939 -2221.9939 -41.772559 289.85182 -177.33438 -237.83511 -2221.9939 0 1609800 -2221.9953 -2221.9953 -8.2680639 -19.266922 -1.9311744 -3.6060959 -2221.9953 0 1609900 -2221.9953 -2221.9953 6.0750728 15.940044 7.1290315 -4.8438573 -2221.9953 0 1610000 -2221.9953 -2221.9953 -0.51542303 -0.56089587 -0.60112094 -0.38425228 -2221.9953 0 1610100 -2221.9953 -2221.9953 -5.5588022 4.2050125 -6.3949369 -14.486482 -2221.9953 0 1610200 -2221.9953 -2221.9953 0.0054069501 0.0072470462 0.0058049333 0.0031688709 -2221.9953 0 1610300 -2221.9953 -2221.9953 -0.0013639415 0.013471668 -0.011746581 -0.0058169113 -2221.9953 0 1610400 -2221.9953 -2221.9953 -1.0890989e-05 -1.0960384e-05 -1.1972512e-05 -9.7400727e-06 -2221.9953 0 1610435 -2221.9953 -2221.9953 1.0068165e-06 5.8383422e-07 3.5343439e-07 2.083181e-06 -2221.9953 0 Loop time of 2.96508 on 1 procs for 805 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 = -2221.93066779 -2221.99533924 -2221.99533924 Force two-norm initial, final = 14.2585 7.35653e-09 Force max component initial, final = 13.9403 6.8885e-09 Final line search alpha, max atom move = 1 6.8885e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8414 | 1.8414 | 1.8414 | 0.0 | 62.10 Neigh | 0.70064 | 0.70064 | 0.70064 | 0.0 | 23.63 Comm | 0.13793 | 0.13793 | 0.13793 | 0.0 | 4.65 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.03 Other | | 0.284 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 394 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610435 -2222.9781 -2222.9781 -1601.6271 372.84041 -263.16515 -4914.5567 -2222.9781 0 1610500 -2223.0644 -2223.0644 -268.43373 -317.2139 -481.08871 -6.9985726 -2223.0644 0 1610600 -2223.0671 -2223.0671 -22.571345 51.132447 -90.809314 -28.037167 -2223.0671 0 1610700 -2223.0671 -2223.0671 2.8075861 9.5878905 -2.1377645 0.97263242 -2223.0671 0 1610800 -2223.0671 -2223.0671 -6.1571299 -1.2744925 -19.957294 2.7603971 -2223.0671 0 1610900 -2223.0671 -2223.0671 -1.4202253 -4.7599832 4.6478502 -4.148543 -2223.0671 0 1611000 -2223.0671 -2223.0671 -0.48929377 -0.17319958 -0.60885323 -0.68582849 -2223.0671 0 1611100 -2223.0671 -2223.0671 -0.25676556 -0.50376361 -0.05128616 -0.2152469 -2223.0671 0 1611200 -2223.0671 -2223.0671 0.055691345 0.19357615 -0.03759103 0.011088918 -2223.0671 0 1611268 -2223.0671 -2223.0671 -0.011177012 -0.036006229 -0.018057316 0.020532509 -2223.0671 0 Loop time of 3.42532 on 1 procs for 833 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 = -2222.97813447 -2223.06714969 -2223.06714969 Force two-norm initial, final = 16.6069 0.00019547 Force max component initial, final = 16.2451 0.000118961 Final line search alpha, max atom move = 1 0.000118961 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1933 | 2.1933 | 2.1933 | 0.0 | 64.03 Neigh | 0.77966 | 0.77966 | 0.77966 | 0.0 | 22.76 Comm | 0.18704 | 0.18704 | 0.18704 | 0.0 | 5.46 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.03 Other | | 0.2641 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 432 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611268 -2224.1847 -2224.1847 -1781.2266 358.99054 -283.5726 -5419.0977 -2224.1847 0 1611300 -2224.2884 -2224.2884 -44.44243 -42.37642 -42.364157 -48.586714 -2224.2884 0 1611400 -2224.2972 -2224.2972 -1.1348628 -3.0687356 79.823227 -80.15908 -2224.2972 0 1611500 -2224.2974 -2224.2974 14.28006 31.626328 18.900271 -7.6864203 -2224.2974 0 1611600 -2224.2975 -2224.2975 -5.9243248 -6.129799 -13.585317 1.9421415 -2224.2975 0 1611700 -2224.2975 -2224.2975 0.67487937 -1.4703625 1.6764386 1.8185621 -2224.2975 0 1611800 -2224.2975 -2224.2975 0.016387563 0.22282018 0.41250835 -0.58616585 -2224.2975 0 1611900 -2224.2975 -2224.2975 -0.10762137 -0.45856176 0.16252517 -0.026827512 -2224.2975 0 1612000 -2224.2975 -2224.2975 0.097332202 0.09057021 0.10140779 0.1000186 -2224.2975 0 1612100 -2224.2975 -2224.2975 -0.039674685 -0.02995095 -0.0032495683 -0.085823538 -2224.2975 0 1612200 -2224.2975 -2224.2975 0.013672385 0.013752083 0.014137103 0.01312797 -2224.2975 0 1612300 -2224.2975 -2224.2975 -0.038431752 -0.053611474 -0.043604014 -0.018079768 -2224.2975 0 1612400 -2224.2975 -2224.2975 -0.0017306505 0.0045586736 0.0075192784 -0.017269903 -2224.2975 0 1612500 -2224.2975 -2224.2975 -0.00077196401 -0.00099824085 -0.0009276502 -0.00039000099 -2224.2975 0 1612600 -2224.2975 -2224.2975 -8.0645739e-06 -4.5417961e-05 1.4983102e-05 6.2411376e-06 -2224.2975 0 1612700 -2224.2975 -2224.2975 -7.3985732e-08 -7.5853466e-08 -8.7756099e-08 -5.8347631e-08 -2224.2975 0 1612747 -2224.2975 -2224.2975 7.0322747e-08 2.2958626e-07 2.3775954e-08 -4.2393971e-08 -2224.2975 0 Loop time of 5.11277 on 1 procs for 1479 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 = -2224.18466272 -2224.29746719 -2224.29746719 Force two-norm initial, final = 18.3044 8.73244e-10 Force max component initial, final = 17.9053 7.58165e-10 Final line search alpha, max atom move = 1 7.58165e-10 Iterations, force evaluations = 1479 2958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6603 | 3.6603 | 3.6603 | 0.0 | 71.59 Neigh | 0.79692 | 0.79692 | 0.79692 | 0.0 | 15.59 Comm | 0.19366 | 0.19366 | 0.19366 | 0.0 | 3.79 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.01 Modify | 0.0017266 | 0.0017266 | 0.0017266 | 0.0 | 0.03 Other | | 0.4597 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 382 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612747 -2225.5178 -2225.5178 -1898.3059 332.08805 -274.63283 -5752.373 -2225.5178 0 1612800 -2225.6391 -2225.6391 121.36766 -113.05855 396.38984 80.771699 -2225.6391 0 1612900 -2225.6472 -2225.6472 8.3248551 -57.688961 38.782826 43.8807 -2225.6472 0 1613000 -2225.6477 -2225.6477 -25.746058 -17.543297 -43.772339 -15.922539 -2225.6477 0 1613100 -2225.6478 -2225.6478 22.930518 6.2880492 39.641796 22.861709 -2225.6478 0 1613200 -2225.6478 -2225.6478 -7.75884 -11.285307 -13.929718 1.9385045 -2225.6478 0 1613300 -2225.6478 -2225.6478 -0.28569124 -0.0051218391 -0.30180908 -0.55014281 -2225.6478 0 1613400 -2225.6478 -2225.6478 -0.048723108 -0.052434659 0.040128396 -0.13386306 -2225.6478 0 1613500 -2225.6478 -2225.6478 0.013090956 -0.0019981864 0.031305277 0.0099657778 -2225.6478 0 1613554 -2225.6478 -2225.6478 -0.0015336671 -0.0018273052 -0.0017983979 -0.00097529821 -2225.6478 0 Loop time of 3.37617 on 1 procs for 807 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 = -2225.51775805 -2225.64778486 -2225.64778486 Force two-norm initial, final = 19.4189 1.25038e-05 Force max component initial, final = 18.9977 6.03129e-06 Final line search alpha, max atom move = 1 6.03129e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.014 | 2.014 | 2.014 | 0.0 | 59.65 Neigh | 0.96737 | 0.96737 | 0.96737 | 0.0 | 28.65 Comm | 0.1248 | 0.1248 | 0.1248 | 0.0 | 3.70 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.03 Other | | 0.2688 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 458 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613554 -2226.906 -2226.906 -1945.1393 221.33203 -242.15039 -5814.5994 -2226.906 0 1613600 -2227.0345 -2227.0345 42.483255 -20.051861 27.248768 120.25286 -2227.0345 0 1613700 -2227.0406 -2227.0406 19.013919 35.914933 32.19101 -11.064185 -2227.0406 0 1613800 -2227.0408 -2227.0408 -3.1132104 -9.573353 0.48712071 -0.25339906 -2227.0408 0 1613900 -2227.0409 -2227.0409 -0.53994548 -0.001929978 -0.37569614 -1.2422103 -2227.0409 0 1614000 -2227.0409 -2227.0409 0.27083914 1.2054295 -0.35480005 -0.038112032 -2227.0409 0 1614100 -2227.0409 -2227.0409 -0.0716009 -0.050638149 -0.067487202 -0.096677349 -2227.0409 0 1614200 -2227.0409 -2227.0409 0.020837308 0.33983409 0.37404862 -0.65137078 -2227.0409 0 1614263 -2227.0409 -2227.0409 -0.00048549318 0.0012478045 -4.7344665e-05 -0.0026569394 -2227.0409 0 Loop time of 2.71022 on 1 procs for 709 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 = -2226.90601955 -2227.04085677 -2227.04085677 Force two-norm initial, final = 19.6041 1.74633e-05 Force max component initial, final = 19.194 8.77113e-06 Final line search alpha, max atom move = 1 8.77113e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7393 | 1.7393 | 1.7393 | 0.0 | 64.17 Neigh | 0.65524 | 0.65524 | 0.65524 | 0.0 | 24.18 Comm | 0.093119 | 0.093119 | 0.093119 | 0.0 | 3.44 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.010123 | 0.010123 | 0.010123 | 0.0 | 0.37 Other | | 0.2123 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 336 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614263 -2228.2309 -2228.2309 -1791.5811 105.81434 -142.21953 -5338.3382 -2228.2309 0 1614300 -2228.3346 -2228.3346 -71.156955 -557.76195 377.53465 -33.243565 -2228.3346 0 1614400 -2228.3452 -2228.3452 4.1680619 40.960409 23.394254 -51.850477 -2228.3452 0 1614500 -2228.3461 -2228.3461 -5.3087809 -13.574239 -0.49986695 -1.8522364 -2228.3461 0 1614600 -2228.3461 -2228.3461 0.015053361 0.40796474 0.33616462 -0.69896927 -2228.3461 0 1614700 -2228.3462 -2228.3462 6.8690841 13.812482 1.4929373 5.301833 -2228.3462 0 1614800 -2228.3462 -2228.3462 -1.3904489 -1.2390834 -2.7197643 -0.21249895 -2228.3462 0 1614900 -2228.3462 -2228.3462 0.26724913 -2.399269 0.10096073 3.1000556 -2228.3462 0 1615000 -2228.3462 -2228.3462 -0.090363121 0.0025327195 -0.052107066 -0.22151502 -2228.3462 0 1615100 -2228.3462 -2228.3462 -0.023875544 -0.056723024 -0.019690186 0.0047865796 -2228.3462 0 1615200 -2228.3462 -2228.3462 0.058973087 0.073504047 0.051861602 0.051553612 -2228.3462 0 1615300 -2228.3462 -2228.3462 -0.0089843942 -0.010014081 -0.014544809 -0.0023942935 -2228.3462 0 1615400 -2228.3462 -2228.3462 -0.00066683415 0.0019753385 8.5199788e-05 -0.0040610408 -2228.3462 0 1615500 -2228.3462 -2228.3462 -0.00095718571 -0.001055598 0.00040357922 -0.0022195383 -2228.3462 0 1615600 -2228.3462 -2228.3462 -0.00081857224 -0.00046933757 -0.0010254966 -0.00096088252 -2228.3462 0 1615602 -2228.3462 -2228.3462 0.0005341463 -0.00069513879 0.00082569764 0.00147188 -2228.3462 0 Loop time of 4.90665 on 1 procs for 1339 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 = -2228.23085248 -2228.34615583 -2228.34615583 Force two-norm initial, final = 17.9848 6.67046e-06 Force max component initial, final = 17.6135 4.85676e-06 Final line search alpha, max atom move = 1 4.85676e-06 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2853 | 3.2853 | 3.2853 | 0.0 | 66.96 Neigh | 0.94405 | 0.94405 | 0.94405 | 0.0 | 19.24 Comm | 0.24058 | 0.24058 | 0.24058 | 0.0 | 4.90 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.01 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.03 Other | | 0.4347 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 461 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615602 -2229.3097 -2229.3097 -1454.3586 -82.689388 -38.150807 -4242.2357 -2229.3097 0 1615700 -2229.3811 -2229.3811 -22.987269 21.699635 -100.55641 9.8949701 -2229.3811 0 1615800 -2229.3818 -2229.3818 -14.347824 -14.292557 -7.31919 -21.431725 -2229.3818 0 1615900 -2229.3818 -2229.3818 -3.2781223 -14.068839 15.397936 -11.163464 -2229.3818 0 1615975 -2229.3818 -2229.3818 -0.035598012 -0.19309781 -0.050635364 0.13693914 -2229.3818 0 Loop time of 1.75099 on 1 procs for 373 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 = -2229.30974 -2229.38179289 -2229.38179289 Force two-norm initial, final = 14.2868 0.000952784 Force max component initial, final = 13.991 0.000636575 Final line search alpha, max atom move = 1 0.000636575 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8705 | 0.8705 | 0.8705 | 0.0 | 49.71 Neigh | 0.67243 | 0.67243 | 0.67243 | 0.0 | 38.40 Comm | 0.050575 | 0.050575 | 0.050575 | 0.0 | 2.89 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.03 Other | | 0.157 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 314 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615975 -2229.9313 -2229.9313 -832.23639 -288.16317 164.99279 -2373.5388 -2229.9313 0 1616000 -2229.9507 -2229.9507 23.4169 14.082057 70.890921 -14.722277 -2229.9507 0 1616100 -2229.9532 -2229.9532 -13.746465 -11.444366 -29.023286 -0.77174214 -2229.9532 0 1616200 -2229.9533 -2229.9533 -6.2979765 3.7887184 -13.216394 -9.4662536 -2229.9533 0 1616300 -2229.9533 -2229.9533 -0.41333312 -0.69848246 -0.39428518 -0.14723171 -2229.9533 0 1616400 -2229.9533 -2229.9533 0.47760638 2.7559708 -0.70958837 -0.61356334 -2229.9533 0 1616500 -2229.9533 -2229.9533 3.08703e-05 -0.0032936945 -0.0037770512 0.0071633566 -2229.9533 0 1616600 -2229.9533 -2229.9533 -0.00025664879 -0.00018032716 -8.0733373e-05 -0.00050888584 -2229.9533 0 1616700 -2229.9533 -2229.9533 -0.00010052493 -9.7492701e-05 -9.9107321e-05 -0.00010497477 -2229.9533 0 1616737 -2229.9533 -2229.9533 3.4664957e-07 3.2725439e-07 4.1910793e-07 2.9358638e-07 -2229.9533 0 Loop time of 2.95711 on 1 procs for 762 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 = -2229.93134755 -2229.95334749 -2229.95334749 Force two-norm initial, final = 8.06692 5.06089e-09 Force max component initial, final = 7.82547 1.38152e-09 Final line search alpha, max atom move = 1 1.38152e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9566 | 1.9566 | 1.9566 | 0.0 | 66.17 Neigh | 0.6599 | 0.6599 | 0.6599 | 0.0 | 22.32 Comm | 0.1209 | 0.1209 | 0.1209 | 0.0 | 4.09 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.03 Other | | 0.2186 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 342 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616737 -2229.9482 -2229.9482 -11.629805 -482.76801 411.83153 36.047067 -2229.9482 0 1616800 -2229.9483 -2229.9483 -0.13243944 -0.26335024 0.44203706 -0.57600515 -2229.9483 0 1616900 -2229.9483 -2229.9483 0.16301202 -0.26969293 0.011862681 0.7468663 -2229.9483 0 1616992 -2229.9483 -2229.9483 0.028407124 0.0033519299 0.11030336 -0.028433919 -2229.9483 0 Loop time of 0.837892 on 1 procs for 255 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 = -2229.94821508 -2229.94831604 -2229.94831604 Force two-norm initial, final = 2.0953 0.000440841 Force max component initial, final = 1.59139 0.00036358 Final line search alpha, max atom move = 1 0.00036358 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.615 | 0.615 | 0.615 | 0.0 | 73.40 Neigh | 0.10566 | 0.10566 | 0.10566 | 0.0 | 12.61 Comm | 0.034827 | 0.034827 | 0.034827 | 0.0 | 4.16 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.04 Other | | 0.08205 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616992 -2229.3857 -2229.3857 791.15102 -672.96912 627.09268 2419.3295 -2229.3857 0 1617000 -2229.4003 -2229.4003 -109.42244 -57.971309 -113.73432 -156.56168 -2229.4003 0 1617100 -2229.4068 -2229.4068 -43.882555 -130.9225 -66.875542 66.150376 -2229.4068 0 1617200 -2229.4071 -2229.4071 21.843056 12.201693 16.179608 37.147869 -2229.4071 0 1617300 -2229.4071 -2229.4071 -1.232283 -1.4900129 -0.037033947 -2.1698022 -2229.4071 0 1617400 -2229.4071 -2229.4071 -0.38348653 -0.4186592 -0.54305484 -0.18874554 -2229.4071 0 1617500 -2229.4071 -2229.4071 0.021189604 0.062131542 0.017942562 -0.016505292 -2229.4071 0 1617600 -2229.4071 -2229.4071 -0.00060518618 -0.0007440236 5.1602611e-05 -0.0011231375 -2229.4071 0 1617700 -2229.4071 -2229.4071 1.0050091e-07 -2.1385417e-07 -4.9138071e-07 1.0067376e-06 -2229.4071 0 1617743 -2229.4071 -2229.4071 2.2632824e-07 -3.0487114e-07 3.6109493e-07 6.2276094e-07 -2229.4071 0 Loop time of 2.53275 on 1 procs for 751 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 = -2229.38565206 -2229.40712423 -2229.40712423 Force two-norm initial, final = 8.6961 3.15613e-09 Force max component initial, final = 7.97503 2.05275e-09 Final line search alpha, max atom move = 1 2.05275e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4027 | 1.4027 | 1.4027 | 0.0 | 55.38 Neigh | 0.83479 | 0.83479 | 0.83479 | 0.0 | 32.96 Comm | 0.10422 | 0.10422 | 0.10422 | 0.0 | 4.11 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.03 Other | | 0.1899 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 394 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617743 -2228.4275 -2228.4275 1446.6556 -702.85025 759.70507 4283.112 -2228.4275 0 1617800 -2228.487 -2228.487 -280.89703 -455.85096 5.4770586 -392.3172 -2228.487 0 1617900 -2228.4901 -2228.4901 13.013055 -6.9515525 44.305019 1.6856981 -2228.4901 0 1618000 -2228.4904 -2228.4904 2.416562 0.98662341 3.3136079 2.9494548 -2228.4904 0 1618100 -2228.4904 -2228.4904 -0.58377999 -3.4480702 3.7572867 -2.0605565 -2228.4904 0 1618200 -2228.4904 -2228.4904 -0.4442188 -0.24856477 -0.63154109 -0.45255055 -2228.4904 0 1618250 -2228.4904 -2228.4904 -0.084816584 -0.18019022 -0.018380647 -0.05587888 -2228.4904 0 Loop time of 1.21503 on 1 procs for 507 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 = -2228.42745294 -2228.49038106 -2228.49038106 Force two-norm initial, final = 14.8199 0.000820616 Force max component initial, final = 14.121 0.000594336 Final line search alpha, max atom move = 1 0.000594336 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70907 | 0.70907 | 0.70907 | 0.0 | 58.36 Neigh | 0.35602 | 0.35602 | 0.35602 | 0.0 | 29.30 Comm | 0.060305 | 0.060305 | 0.060305 | 0.0 | 4.96 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.04 Other | | 0.089 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 378 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618250 -2227.3004 -2227.3004 1772.6365 -773.9045 819.93393 5271.88 -2227.3004 0 1618300 -2227.3863 -2227.3863 25.814202 51.853262 -0.97261808 26.561963 -2227.3863 0 1618400 -2227.3916 -2227.3916 -60.869826 -103.64983 -55.001358 -23.958293 -2227.3916 0 1618500 -2227.3917 -2227.3917 2.3469793 2.737892 1.8603559 2.4426898 -2227.3917 0 1618600 -2227.3918 -2227.3918 3.8447172 3.4593471 5.6112253 2.4635792 -2227.3918 0 1618700 -2227.3918 -2227.3918 -0.55013572 -1.1758837 0.057069144 -0.53159266 -2227.3918 0 1618800 -2227.3918 -2227.3918 0.32981646 0.45074889 0.13298756 0.40571292 -2227.3918 0 1618874 -2227.3918 -2227.3918 0.00010891121 0.0043514969 -0.0041054404 8.0677192e-05 -2227.3918 0 Loop time of 2.34019 on 1 procs for 624 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 = -2227.30039263 -2227.39176295 -2227.39176295 Force two-norm initial, final = 18.1351 2.7284e-05 Force max component initial, final = 17.3859 1.43579e-05 Final line search alpha, max atom move = 1 1.43579e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3539 | 1.3539 | 1.3539 | 0.0 | 57.86 Neigh | 0.6976 | 0.6976 | 0.6976 | 0.0 | 29.81 Comm | 0.13219 | 0.13219 | 0.13219 | 0.0 | 5.65 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.03 Other | | 0.1556 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 Neighbor list builds = 354 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618874 -2228.1601 -2228.1601 -1190.1301 -245.46356 107.34982 -3432.2764 -2228.1601 0 1618900 -2228.2005 -2228.2005 -206.01396 -991.15415 86.438259 286.67402 -2228.2005 0 1619000 -2228.2045 -2228.2045 -159.71988 -100.95827 -233.17981 -145.02155 -2228.2045 0 1619100 -2228.2051 -2228.2051 -0.36556388 -3.0119162 4.5769236 -2.6616991 -2228.2051 0 1619200 -2228.2051 -2228.2051 0.98676411 5.0051324 -1.8141536 -0.23068639 -2228.2051 0 1619300 -2228.2051 -2228.2051 0.1187571 0.23170439 -0.030334633 0.15490154 -2228.2051 0 1619400 -2228.2051 -2228.2051 0.069215348 0.088973795 0.08090936 0.037762888 -2228.2051 0 1619472 -2228.2051 -2228.2051 0.043132782 0.049100276 0.026878798 0.053419271 -2228.2051 0 Loop time of 1.79743 on 1 procs for 598 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 = -2228.1600598 -2228.20512797 -2228.20512797 Force two-norm initial, final = 11.588 0.000285027 Force max component initial, final = 11.3231 0.000176238 Final line search alpha, max atom move = 1 0.000176238 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97844 | 0.97844 | 0.97844 | 0.0 | 54.44 Neigh | 0.601 | 0.601 | 0.601 | 0.0 | 33.44 Comm | 0.11662 | 0.11662 | 0.11662 | 0.0 | 6.49 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.03 Other | | 0.1006 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 Neighbor list builds = 332 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619472 -2227.0406 -2227.0406 1756.0931 -828.76539 917.02317 5180.0217 -2227.0406 0 1619500 -2227.12 -2227.12 -47.091293 -18.614525 -82.808955 -39.850399 -2227.12 0 1619600 -2227.1281 -2227.1281 31.625529 -48.506678 49.087619 94.295645 -2227.1281 0 1619700 -2227.1283 -2227.1283 -7.0787833 -10.669321 -3.3046277 -7.2624016 -2227.1283 0 1619800 -2227.1283 -2227.1283 -5.1755354 -5.9464087 -7.7279858 -1.8522117 -2227.1283 0 1619900 -2227.1283 -2227.1283 0.9993988 2.0481223 0.97917984 -0.029105757 -2227.1283 0 1620000 -2227.1283 -2227.1283 -0.15530457 -0.2978513 -0.021039437 -0.14702296 -2227.1283 0 1620100 -2227.1283 -2227.1283 0.25904607 0.77158596 -0.086211588 0.091763828 -2227.1283 0 1620200 -2227.1283 -2227.1283 -0.35064652 -0.16498576 -0.54976622 -0.33718757 -2227.1283 0 1620300 -2227.1283 -2227.1283 0.015651793 0.051066643 -0.046037248 0.041925984 -2227.1283 0 1620400 -2227.1283 -2227.1283 0.0089025527 0.0082278901 0.014239129 0.004240639 -2227.1283 0 1620500 -2227.1283 -2227.1283 0.00019122235 0.00031259139 6.2255727e-05 0.00019881994 -2227.1283 0 1620548 -2227.1283 -2227.1283 1.9678108e-05 1.376249e-05 3.2399842e-05 1.2871992e-05 -2227.1283 0 Loop time of 3.27214 on 1 procs for 1076 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.04056849 -2227.12827071 -2227.12827071 Force two-norm initial, final = 17.9096 5.58242e-07 Force max component initial, final = 17.0844 1.51763e-07 Final line search alpha, max atom move = 1 1.51763e-07 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4179 | 2.4179 | 2.4179 | 0.0 | 73.89 Neigh | 0.47438 | 0.47438 | 0.47438 | 0.0 | 14.50 Comm | 0.13509 | 0.13509 | 0.13509 | 0.0 | 4.13 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.04 Other | | 0.2433 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 312 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620548 -2226.0155 -2226.0155 1730.6348 -726.83509 813.15173 5105.5878 -2226.0155 0 1620600 -2226.0924 -2226.0924 49.887661 -39.787128 93.169661 96.280449 -2226.0924 0 1620700 -2226.0976 -2226.0976 -64.601955 -90.892377 -51.489239 -51.424249 -2226.0976 0 1620800 -2226.0978 -2226.0978 -1.3664912 -10.743683 -5.2416594 11.885869 -2226.0978 0 1620900 -2226.0978 -2226.0978 -0.31743102 0.26032584 -0.73453564 -0.47808326 -2226.0978 0 1621000 -2226.0978 -2226.0978 -3.579986 -5.93416 -2.9000411 -1.9057569 -2226.0978 0 1621100 -2226.0978 -2226.0978 -0.14737951 -0.34113094 0.2533858 -0.35439341 -2226.0978 0 1621200 -2226.0978 -2226.0978 0.18180603 0.071787702 0.16660545 0.30702494 -2226.0978 0 1621300 -2226.0978 -2226.0978 -0.005823302 0.0098380154 -0.014016559 -0.013291363 -2226.0978 0 1621400 -2226.0978 -2226.0978 -0.00022125239 -7.2481988e-05 -0.00014992205 -0.00044135312 -2226.0978 0 1621500 -2226.0978 -2226.0978 -0.00047284456 -0.002003581 0.00018815734 0.00039688996 -2226.0978 0 1621507 -2226.0978 -2226.0978 0.0006838717 0.0010449609 0.00062760603 0.00037904822 -2226.0978 0 Loop time of 2.76018 on 1 procs for 959 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 = -2226.01550187 -2226.09776523 -2226.09776523 Force two-norm initial, final = 17.5514 5.06912e-06 Force max component initial, final = 16.8448 3.44921e-06 Final line search alpha, max atom move = 1 3.44921e-06 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7244 | 1.7244 | 1.7244 | 0.0 | 62.48 Neigh | 0.70516 | 0.70516 | 0.70516 | 0.0 | 25.55 Comm | 0.084543 | 0.084543 | 0.084543 | 0.0 | 3.06 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.04 Other | | 0.2446 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 386 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621507 -2225.1193 -2225.1193 1509.9997 -653.02644 689.14773 4493.8778 -2225.1193 0 1621600 -2225.183 -2225.183 -183.87197 -162.68042 -17.435801 -371.49967 -2225.183 0 1621700 -2225.1841 -2225.1841 -76.179653 -85.969008 -46.052656 -96.517295 -2225.1841 0 1621800 -2225.1842 -2225.1842 -1.1996532 -1.9123835 -2.3131356 0.62655966 -2225.1842 0 1621900 -2225.1842 -2225.1842 -0.76329263 -1.697696 -0.40775509 -0.18442675 -2225.1842 0 1622000 -2225.1842 -2225.1842 1.0003169 1.8315851 0.54680778 0.62255786 -2225.1842 0 1622100 -2225.1842 -2225.1842 0.088227979 0.20478586 0.019394039 0.040504038 -2225.1842 0 1622125 -2225.1842 -2225.1842 -0.021046872 -0.048060093 0.004748548 -0.01982907 -2225.1842 0 Loop time of 2.08965 on 1 procs for 618 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.1192959 -2225.18418572 -2225.18418572 Force two-norm initial, final = 15.4493 0.000311574 Force max component initial, final = 14.8319 0.000158684 Final line search alpha, max atom move = 1 0.000158684 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3284 | 1.3284 | 1.3284 | 0.0 | 63.57 Neigh | 0.5159 | 0.5159 | 0.5159 | 0.0 | 24.69 Comm | 0.091229 | 0.091229 | 0.091229 | 0.0 | 4.37 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.03 Other | | 0.1533 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 364 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622125 -2224.3801 -2224.3801 1270.3696 -501.607 556.36745 3756.3482 -2224.3801 0 1622200 -2224.4242 -2224.4242 18.861387 8.3674196 16.961352 31.25539 -2224.4242 0 1622300 -2224.4254 -2224.4254 -9.3413049 -11.901116 -6.5142578 -9.608541 -2224.4254 0 1622400 -2224.4254 -2224.4254 -2.1858741 -2.1906379 -3.2476922 -1.1192922 -2224.4254 0 1622500 -2224.4254 -2224.4254 -0.18502517 -0.003508973 -0.20271912 -0.34884743 -2224.4254 0 1622600 -2224.4254 -2224.4254 0.6271074 1.5453895 0.48600842 -0.15007568 -2224.4254 0 1622700 -2224.4254 -2224.4254 -0.049633553 -0.023953699 -0.14250697 0.017560009 -2224.4254 0 1622744 -2224.4254 -2224.4254 -0.0072262882 0.011134787 -0.064484056 0.031670404 -2224.4254 0 Loop time of 2.0754 on 1 procs for 619 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 = -2224.38005784 -2224.42544517 -2224.42544517 Force two-norm initial, final = 12.884 0.000246171 Force max component initial, final = 12.4017 0.000212948 Final line search alpha, max atom move = 1 0.000212948 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2028 | 1.2028 | 1.2028 | 0.0 | 57.95 Neigh | 0.60029 | 0.60029 | 0.60029 | 0.0 | 28.92 Comm | 0.099835 | 0.099835 | 0.099835 | 0.0 | 4.81 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.03 Other | | 0.1717 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 358 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622744 -2223.8115 -2223.8115 965.72934 -411.97405 412.77634 2896.3857 -2223.8115 0 1622800 -2223.8377 -2223.8377 -42.400911 -33.487239 -54.747204 -38.968291 -2223.8377 0 1622900 -2223.8387 -2223.8387 -14.809868 50.342368 -47.582641 -47.189333 -2223.8387 0 1623000 -2223.8387 -2223.8387 -1.1585558 -0.70330356 0.5488863 -3.3212501 -2223.8387 0 1623100 -2223.8387 -2223.8387 0.6428488 0.67542426 0.70923558 0.54388658 -2223.8387 0 1623200 -2223.8387 -2223.8387 -0.10682495 -0.10544049 -0.18351756 -0.031516786 -2223.8387 0 1623300 -2223.8387 -2223.8387 0.096735405 0.36699556 0.047052832 -0.12384217 -2223.8387 0 1623400 -2223.8387 -2223.8387 -0.073760628 0.33942553 -0.55000735 -0.010700062 -2223.8387 0 1623500 -2223.8387 -2223.8387 -0.069461643 -0.1020849 -0.16470736 0.058407335 -2223.8387 0 1623600 -2223.8387 -2223.8387 -0.0019847149 0.013906453 0.018981562 -0.03884216 -2223.8387 0 1623700 -2223.8387 -2223.8387 -0.01012971 -0.028106614 -0.028675132 0.026392617 -2223.8387 0 1623782 -2223.8387 -2223.8387 -0.011819941 -0.019628105 -0.019250011 0.0034182944 -2223.8387 0 Loop time of 3.41279 on 1 procs for 1038 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 = -2223.81149114 -2223.83874211 -2223.83874211 Force two-norm initial, final = 9.93852 0.000103081 Force max component initial, final = 9.56513 6.48369e-05 Final line search alpha, max atom move = 1 6.48369e-05 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3624 | 2.3624 | 2.3624 | 0.0 | 69.22 Neigh | 0.59246 | 0.59246 | 0.59246 | 0.0 | 17.36 Comm | 0.10114 | 0.10114 | 0.10114 | 0.0 | 2.96 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.03 Other | | 0.3555 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 328 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623782 -2223.4188 -2223.4188 665.60503 -306.51526 286.84867 2016.4817 -2223.4188 0 1623800 -2223.4301 -2223.4301 -59.391468 -34.665468 16.342427 -159.85136 -2223.4301 0 1623900 -2223.432 -2223.432 -30.079229 -8.1823152 -49.99509 -32.060281 -2223.432 0 1624000 -2223.4321 -2223.4321 0.23660798 -9.1867199 14.018629 -4.122085 -2223.4321 0 1624100 -2223.4321 -2223.4321 -3.0154212 5.7850196 -8.923126 -5.9081574 -2223.4321 0 1624200 -2223.4321 -2223.4321 -0.76126834 -0.35529659 -0.2896227 -1.6388857 -2223.4321 0 1624300 -2223.4321 -2223.4321 0.17171471 0.82636498 0.21710746 -0.52832831 -2223.4321 0 1624400 -2223.4321 -2223.4321 -0.13971714 -0.075061736 -0.2963433 -0.047746382 -2223.4321 0 1624456 -2223.4321 -2223.4321 -0.095261294 -0.11770136 -0.035153761 -0.13292876 -2223.4321 0 Loop time of 2.56366 on 1 procs for 674 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.41884598 -2223.43206265 -2223.43206265 Force two-norm initial, final = 6.92649 0.000611882 Force max component initial, final = 6.66075 0.00043908 Final line search alpha, max atom move = 1 0.00043908 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3723 | 1.3723 | 1.3723 | 0.0 | 53.53 Neigh | 0.92029 | 0.92029 | 0.92029 | 0.0 | 35.90 Comm | 0.10544 | 0.10544 | 0.10544 | 0.0 | 4.11 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.03 Other | | 0.1646 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 404 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624456 -2223.2044 -2223.2044 369.54459 -127.39562 147.88614 1088.1433 -2223.2044 0 1624500 -2223.2082 -2223.2082 0.39030478 -2.7748304 -0.82688268 4.7726274 -2223.2082 0 1624600 -2223.2084 -2223.2084 -0.49738115 -2.3153431 0.19210436 0.63109531 -2223.2084 0 1624700 -2223.2084 -2223.2084 -0.78260658 -2.0868308 0.82592136 -1.0869103 -2223.2084 0 1624800 -2223.2084 -2223.2084 1.7070476 1.1540097 1.7134596 2.2536735 -2223.2084 0 1624900 -2223.2084 -2223.2084 -0.010896598 0.17608854 -0.23441041 0.025632081 -2223.2084 0 1625000 -2223.2084 -2223.2084 -0.0063399914 0.012994677 -0.015491405 -0.016523246 -2223.2084 0 1625090 -2223.2084 -2223.2084 -0.00058895369 0.0045230624 -0.001272304 -0.0050176194 -2223.2084 0 Loop time of 1.48786 on 1 procs for 634 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 = -2223.20437196 -2223.20838533 -2223.20838533 Force two-norm initial, final = 3.72082 2.55435e-05 Force max component initial, final = 3.59485 1.65765e-05 Final line search alpha, max atom move = 1 1.65765e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0596 | 1.0596 | 1.0596 | 0.0 | 71.22 Neigh | 0.24473 | 0.24473 | 0.24473 | 0.0 | 16.45 Comm | 0.043184 | 0.043184 | 0.043184 | 0.0 | 2.90 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.04 Other | | 0.1395 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 212 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625090 -2223.1674 -2223.1674 62.164134 -44.172955 27.241429 203.42393 -2223.1674 0 1625100 -2223.1675 -2223.1675 -98.850098 -77.345843 -184.67057 -34.533881 -2223.1675 0 1625200 -2223.1675 -2223.1675 0.35222053 -0.36163966 -0.14670015 1.5650014 -2223.1675 0 1625300 -2223.1675 -2223.1675 -0.68850357 -0.74383123 0.56536207 -1.8870415 -2223.1675 0 1625400 -2223.1675 -2223.1675 -0.16511766 -0.53832422 0.086845951 -0.043874697 -2223.1675 0 1625500 -2223.1675 -2223.1675 -0.11215012 -0.079640732 0.065363485 -0.32217312 -2223.1675 0 1625600 -2223.1675 -2223.1675 -0.026324281 -0.058451201 -0.1300359 0.10951426 -2223.1675 0 1625635 -2223.1675 -2223.1675 -0.040944425 -0.01173401 0.022367763 -0.13346703 -2223.1675 0 Loop time of 1.01628 on 1 procs for 545 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 = -2223.16739494 -2223.16753712 -2223.16753712 Force two-norm initial, final = 0.706198 0.000536641 Force max component initial, final = 0.672101 0.000440966 Final line search alpha, max atom move = 1 0.000440966 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74842 | 0.74842 | 0.74842 | 0.0 | 73.64 Neigh | 0.15514 | 0.15514 | 0.15514 | 0.0 | 15.27 Comm | 0.035666 | 0.035666 | 0.035666 | 0.0 | 3.51 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.05 Other | | 0.07637 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 162 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625635 -2223.3082 -2223.3082 -232.93765 89.463583 -96.699975 -691.57656 -2223.3082 0 1625700 -2223.3097 -2223.3097 57.104384 31.300702 79.249454 60.762997 -2223.3097 0 1625800 -2223.3097 -2223.3097 -14.078376 -14.078595 -13.272504 -14.884029 -2223.3097 0 1625900 -2223.3097 -2223.3097 -0.085557578 -0.059461298 -0.038639176 -0.15857226 -2223.3097 0 1626000 -2223.3097 -2223.3097 -0.010696944 0.051362654 -0.015580226 -0.06787326 -2223.3097 0 1626100 -2223.3097 -2223.3097 -0.037627992 -0.010964917 0.02974541 -0.13166447 -2223.3097 0 1626180 -2223.3097 -2223.3097 0.0069851374 0.070895409 0.020784041 -0.070724038 -2223.3097 0 Loop time of 1.40917 on 1 procs for 545 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 = -2223.3081631 -2223.30972713 -2223.30972713 Force two-norm initial, final = 2.36543 0.000422635 Force max component initial, final = 2.28496 0.000234223 Final line search alpha, max atom move = 1 0.000234223 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97271 | 0.97271 | 0.97271 | 0.0 | 69.03 Neigh | 0.26548 | 0.26548 | 0.26548 | 0.0 | 18.84 Comm | 0.066888 | 0.066888 | 0.066888 | 0.0 | 4.75 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.04 Other | | 0.1034 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 210 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626180 -2223.6262 -2223.6262 -485.94856 252.18695 -206.62387 -1503.4088 -2223.6262 0 1626200 -2223.6332 -2223.6332 221.95773 -191.60266 236.81405 620.6618 -2223.6332 0 1626300 -2223.6341 -2223.6341 -8.5347873 -6.7052946 -8.6386903 -10.260377 -2223.6341 0 1626400 -2223.6342 -2223.6342 -1.3117314 -0.036402386 -3.6398978 -0.25889401 -2223.6342 0 1626500 -2223.6342 -2223.6342 3.2987628 11.286414 6.0297233 -7.4198485 -2223.6342 0 1626600 -2223.6342 -2223.6342 0.46901599 1.1147615 0.092532741 0.19975375 -2223.6342 0 1626700 -2223.6342 -2223.6342 -0.10877425 -0.23334179 0.12461383 -0.21759479 -2223.6342 0 1626800 -2223.6342 -2223.6342 -0.032107631 -0.006493237 -0.022622949 -0.067206707 -2223.6342 0 1626900 -2223.6342 -2223.6342 0.0012787674 0.0027939075 0.0082450018 -0.007202607 -2223.6342 0 1626943 -2223.6342 -2223.6342 -0.010671945 -0.020020497 -0.0026424772 -0.0093528605 -2223.6342 0 Loop time of 1.8952 on 1 procs for 763 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 = -2223.62624353 -2223.63418949 -2223.63418949 Force two-norm initial, final = 5.17448 7.38951e-05 Force max component initial, final = 4.96697 6.61347e-05 Final line search alpha, max atom move = 1 6.61347e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2347 | 1.2347 | 1.2347 | 0.0 | 65.15 Neigh | 0.44214 | 0.44214 | 0.44214 | 0.0 | 23.33 Comm | 0.089153 | 0.089153 | 0.089153 | 0.0 | 4.70 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.04 Other | | 0.1282 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 310 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626943 -2224.1203 -2224.1203 -770.62228 322.92494 -321.12267 -2313.6691 -2224.1203 0 1627000 -2224.1388 -2224.1388 47.813098 -81.801609 154.58228 70.658624 -2224.1388 0 1627100 -2224.1395 -2224.1395 -1.2161494 1.5980319 0.088438306 -5.3349182 -2224.1395 0 1627200 -2224.1395 -2224.1395 -0.59307135 -0.83246491 -0.23253195 -0.71421719 -2224.1395 0 1627300 -2224.1395 -2224.1395 -0.093824161 -0.10781393 -0.16964814 -0.0040104082 -2224.1395 0 1627400 -2224.1395 -2224.1395 -0.02573111 -0.051671298 -0.033537869 0.0080158384 -2224.1395 0 1627500 -2224.1395 -2224.1395 -0.012693272 -0.011739211 -0.0088983833 -0.017442223 -2224.1395 0 1627600 -2224.1395 -2224.1395 0.0048135376 0.027318867 -0.005635318 -0.0072429366 -2224.1395 0 1627700 -2224.1395 -2224.1395 0.0036709589 0.0036821738 0.0036607397 0.003669963 -2224.1395 0 1627800 -2224.1395 -2224.1395 0.0008612427 0.0016747219 0.00083016194 7.8844217e-05 -2224.1395 0 1627900 -2224.1395 -2224.1395 -0.00073491203 -0.00022534913 -0.00076759491 -0.001211792 -2224.1395 0 1628000 -2224.1395 -2224.1395 1.8768201e-05 -7.3462623e-05 5.0928995e-05 7.8838232e-05 -2224.1395 0 1628100 -2224.1395 -2224.1395 -4.8688385e-09 1.4427545e-08 -7.8946975e-08 4.9912914e-08 -2224.1395 0 1628196 -2224.1395 -2224.1395 -9.355491e-08 -5.7357862e-08 -9.5942392e-08 -1.2736448e-07 -2224.1395 0 Loop time of 3.1136 on 1 procs for 1253 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 = -2224.12034282 -2224.1394809 -2224.1394809 Force two-norm initial, final = 7.93207 5.60404e-10 Force max component initial, final = 7.64301 4.20742e-10 Final line search alpha, max atom move = 1 4.20742e-10 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0658 | 2.0658 | 2.0658 | 0.0 | 66.35 Neigh | 0.59098 | 0.59098 | 0.59098 | 0.0 | 18.98 Comm | 0.13623 | 0.13623 | 0.13623 | 0.0 | 4.38 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 0.05 Other | | 0.3189 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 354 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628196 -2224.7875 -2224.7875 -1016.4194 415.25689 -422.2663 -3042.2488 -2224.7875 0 1628200 -2224.7992 -2224.7992 -570.26071 178.57471 2192.2393 -4081.5962 -2224.7992 0 1628300 -2224.821 -2224.821 -11.128051 -22.734857 -1.9483418 -8.7009542 -2224.821 0 1628400 -2224.8215 -2224.8215 12.332314 48.360314 2.0173639 -13.380735 -2224.8215 0 1628500 -2224.8215 -2224.8215 -2.641513 -4.262227 -1.1101585 -2.5521535 -2224.8215 0 1628600 -2224.8215 -2224.8215 0.07775211 -1.1338908 0.50988257 0.85726453 -2224.8215 0 1628700 -2224.8215 -2224.8215 -0.23136866 -0.10836731 -0.25706775 -0.32867093 -2224.8215 0 1628753 -2224.8215 -2224.8215 -0.010871208 -0.056875801 0.068881278 -0.0446191 -2224.8215 0 Loop time of 1.86967 on 1 procs for 557 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 = -2224.78748261 -2224.82154796 -2224.82154796 Force two-norm initial, final = 10.4277 0.000565043 Force max component initial, final = 10.0479 0.000227451 Final line search alpha, max atom move = 1 0.000227451 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0933 | 1.0933 | 1.0933 | 0.0 | 58.48 Neigh | 0.56055 | 0.56055 | 0.56055 | 0.0 | 29.98 Comm | 0.080468 | 0.080468 | 0.080468 | 0.0 | 4.30 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.03 Other | | 0.1346 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 340 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628753 -2225.6171 -2225.6171 -1239.6805 516.93543 -529.58429 -3706.3925 -2225.6171 0 1628800 -2225.6658 -2225.6658 273.40445 -63.161806 561.43042 321.94474 -2225.6658 0 1628900 -2225.6684 -2225.6684 1.0164754 0.52673744 2.2894783 0.23321051 -2225.6684 0 1629000 -2225.6685 -2225.6685 -0.25128752 0.47426047 -0.22942265 -0.9987004 -2225.6685 0 1629100 -2225.6685 -2225.6685 -1.1545978 -0.61469574 -3.4213546 0.57225705 -2225.6685 0 1629200 -2225.6685 -2225.6685 -0.57602456 1.2615749 -1.6381446 -1.351504 -2225.6685 0 1629300 -2225.6685 -2225.6685 0.043573498 0.22033715 0.18070013 -0.27031679 -2225.6685 0 1629400 -2225.6685 -2225.6685 -0.0040368227 -0.0054368805 -0.018734248 0.012060661 -2225.6685 0 1629465 -2225.6685 -2225.6685 0.00023597825 0.026658398 0.0011637313 -0.027114195 -2225.6685 0 Loop time of 1.88251 on 1 procs for 712 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 = -2225.61710531 -2225.66848017 -2225.66848017 Force two-norm initial, final = 12.7142 0.000125898 Force max component initial, final = 12.2384 8.9533e-05 Final line search alpha, max atom move = 1 8.9533e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0708 | 1.0708 | 1.0708 | 0.0 | 56.88 Neigh | 0.60649 | 0.60649 | 0.60649 | 0.0 | 32.22 Comm | 0.076785 | 0.076785 | 0.076785 | 0.0 | 4.08 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.05 Other | | 0.1274 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 352 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629465 -2226.5848 -2226.5848 -1415.5456 618.99853 -646.97236 -4218.663 -2226.5848 0 1629500 -2226.6483 -2226.6483 -28.894653 9.1345753 -1.7828819 -94.035652 -2226.6483 0 1629600 -2226.6526 -2226.6526 -27.788176 -18.482894 -17.222334 -47.659299 -2226.6526 0 1629700 -2226.6527 -2226.6527 -8.0771068 -6.7415635 -5.8938711 -11.595886 -2226.6527 0 1629800 -2226.6527 -2226.6527 6.1741432 1.8993535 9.9225667 6.7005095 -2226.6527 0 1629900 -2226.6527 -2226.6527 0.12133991 0.062852254 0.057948476 0.243219 -2226.6527 0 1630000 -2226.6527 -2226.6527 -0.15044997 -0.22769097 -0.15749725 -0.066161709 -2226.6527 0 1630027 -2226.6527 -2226.6527 0.15794731 0.16962426 0.33152232 -0.027304661 -2226.6527 0 Loop time of 1.79686 on 1 procs for 562 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.58479018 -2226.65273156 -2226.65273156 Force two-norm initial, final = 14.5056 0.00139846 Force max component initial, final = 13.9258 0.00109404 Final line search alpha, max atom move = 1 0.00109404 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0644 | 1.0644 | 1.0644 | 0.0 | 59.24 Neigh | 0.55191 | 0.55191 | 0.55191 | 0.0 | 30.72 Comm | 0.052509 | 0.052509 | 0.052509 | 0.0 | 2.92 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.04 Other | | 0.1272 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 327 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630027 -2227.6431 -2227.6431 -1556.4146 654.22224 -756.05677 -4567.4093 -2227.6431 0 1630100 -2227.7201 -2227.7201 -33.729019 -13.915677 -37.643166 -49.628213 -2227.7201 0 1630200 -2227.7221 -2227.7221 -4.6948248 -15.730913 5.2987921 -3.6523538 -2227.7221 0 1630300 -2227.7223 -2227.7223 0.97441668 0.091182472 2.8963247 -0.064257118 -2227.7223 0 1630400 -2227.7223 -2227.7223 3.2214756 1.297798 1.0887004 7.2779284 -2227.7223 0 1630500 -2227.7223 -2227.7223 0.94092889 1.0437561 0.70646527 1.0725653 -2227.7223 0 1630600 -2227.7223 -2227.7223 -0.27353299 -0.26219554 -0.33159496 -0.22680848 -2227.7223 0 1630700 -2227.7223 -2227.7223 -0.0095729672 0.33110516 -0.40845568 0.048631619 -2227.7223 0 1630800 -2227.7223 -2227.7223 -0.02855786 -0.035352329 -0.044298768 -0.0060224846 -2227.7223 0 1630900 -2227.7223 -2227.7223 -0.029097826 -0.071687605 -0.015374211 -0.00023166123 -2227.7223 0 1631000 -2227.7223 -2227.7223 -0.028012614 -0.04212882 -0.0060476095 -0.035861411 -2227.7223 0 1631076 -2227.7223 -2227.7223 -0.010727939 -0.015899043 0.00069270777 -0.016977482 -2227.7223 0 Loop time of 3.35868 on 1 procs for 1049 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 = -2227.64305114 -2227.7223181 -2227.7223181 Force two-norm initial, final = 15.7166 0.000110003 Force max component initial, final = 15.0719 5.60266e-05 Final line search alpha, max atom move = 1 5.60266e-05 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2362 | 2.2362 | 2.2362 | 0.0 | 66.58 Neigh | 0.70754 | 0.70754 | 0.70754 | 0.0 | 21.07 Comm | 0.15297 | 0.15297 | 0.15297 | 0.0 | 4.55 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.04 Other | | 0.2606 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 462 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631076 -2228.7035 -2228.7035 -1486.3455 734.72276 -810.76217 -4382.9971 -2228.7035 0 1631100 -2228.7698 -2228.7698 26.887927 196.45093 -20.255492 -95.531654 -2228.7698 0 1631200 -2228.7785 -2228.7785 -267.47556 -27.665505 -442.26175 -332.49942 -2228.7785 0 1631300 -2228.7794 -2228.7794 -134.96857 -187.14048 -87.706333 -130.05891 -2228.7794 0 1631400 -2228.7794 -2228.7794 -5.8317815 -4.4322673 -2.3520491 -10.711028 -2228.7794 0 1631500 -2228.7795 -2228.7795 0.26317823 -0.06845219 0.52751293 0.33047394 -2228.7795 0 1631600 -2228.7795 -2228.7795 -0.059525172 0.078731009 -0.35757444 0.10026791 -2228.7795 0 1631700 -2228.7795 -2228.7795 0.010039408 -0.26120924 0.17779551 0.11353195 -2228.7795 0 1631735 -2228.7795 -2228.7795 -0.15145092 -0.34554506 -0.19764271 0.088835008 -2228.7795 0 Loop time of 2.74195 on 1 procs for 659 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 = -2228.70351627 -2228.77945567 -2228.77945567 Force two-norm initial, final = 15.1907 0.00145506 Force max component initial, final = 14.4581 0.00113928 Final line search alpha, max atom move = 1 0.00113928 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6601 | 1.6601 | 1.6601 | 0.0 | 60.54 Neigh | 0.77285 | 0.77285 | 0.77285 | 0.0 | 28.19 Comm | 0.12077 | 0.12077 | 0.12077 | 0.0 | 4.40 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.03 Other | | 0.1873 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48482 ave 48482 max 48482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48482 Ave neighs/atom = 417.948 Neighbor list builds = 410 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631735 -2229.6198 -2229.6198 -1284.3445 740.07579 -830.95249 -3762.1568 -2229.6198 0 1631800 -2229.6735 -2229.6735 36.088377 122.72581 -52.699134 38.238459 -2229.6735 0 1631900 -2229.6749 -2229.6749 -45.962244 -48.320556 -142.38507 52.818897 -2229.6749 0 1632000 -2229.675 -2229.675 -9.3726586 -7.5914027 -1.4605459 -19.066027 -2229.675 0 1632100 -2229.675 -2229.675 -0.88633842 -0.56702497 -1.6110054 -0.48098492 -2229.675 0 1632200 -2229.675 -2229.675 -1.1021707 -5.1147883 3.6851817 -1.8769054 -2229.675 0 1632300 -2229.675 -2229.675 -0.56036604 -0.6039138 -0.55865433 -0.51852999 -2229.675 0 1632400 -2229.675 -2229.675 0.0084254043 0.0052438662 -0.0054801802 0.025512527 -2229.675 0 1632450 -2229.675 -2229.675 0.00051321322 0.0005608667 0.00022617911 0.00075259387 -2229.675 0 Loop time of 2.14795 on 1 procs for 715 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 = -2229.61984599 -2229.675043 -2229.675043 Force two-norm initial, final = 13.1809 4.08295e-06 Force max component initial, final = 12.406 2.4819e-06 Final line search alpha, max atom move = 1 2.4819e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3232 | 1.3232 | 1.3232 | 0.0 | 61.60 Neigh | 0.59543 | 0.59543 | 0.59543 | 0.0 | 27.72 Comm | 0.096786 | 0.096786 | 0.096786 | 0.0 | 4.51 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.06 Other | | 0.1311 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48522 ave 48522 max 48522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48522 Ave neighs/atom = 418.293 Neighbor list builds = 400 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632450 -2230.1974 -2230.1974 -768.21442 752.13104 -762.59003 -2294.1843 -2230.1974 0 1632500 -2230.2173 -2230.2173 91.150781 343.90358 82.355964 -152.8072 -2230.2173 0 1632600 -2230.2182 -2230.2182 -9.5411467 -6.4743877 43.433641 -65.582694 -2230.2182 0 1632700 -2230.2183 -2230.2183 3.0052865 0.13248158 6.1009274 2.7824506 -2230.2183 0 1632800 -2230.2183 -2230.2183 1.7324374 -0.38964574 2.4234911 3.163467 -2230.2183 0 1632900 -2230.2183 -2230.2183 3.8260148 -0.10324146 6.735427 4.8458589 -2230.2183 0 1633000 -2230.2183 -2230.2183 0.44091358 1.2333167 -0.36915375 0.45857778 -2230.2183 0 1633100 -2230.2183 -2230.2183 -0.3273106 -0.68233479 -0.16786173 -0.13173529 -2230.2183 0 1633200 -2230.2183 -2230.2183 0.035768431 0.052695934 -0.030297772 0.08490713 -2230.2183 0 1633297 -2230.2183 -2230.2183 -0.014544059 0.010313096 -0.020016768 -0.033928506 -2230.2183 0 Loop time of 2.23235 on 1 procs for 847 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 = -2230.19737284 -2230.2183072 -2230.2183072 Force two-norm initial, final = 8.49364 0.000141734 Force max component initial, final = 7.56308 0.000111855 Final line search alpha, max atom move = 1 0.000111855 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6002 | 1.6002 | 1.6002 | 0.0 | 71.68 Neigh | 0.38162 | 0.38162 | 0.38162 | 0.0 | 17.10 Comm | 0.067856 | 0.067856 | 0.067856 | 0.0 | 3.04 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.04 Other | | 0.1815 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48554 ave 48554 max 48554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48554 Ave neighs/atom = 418.569 Neighbor list builds = 344 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633297 -2230.2367 -2230.2367 -25.034955 678.30303 -625.40314 -128.00476 -2230.2367 0 1633300 -2230.2369 -2230.2369 -1.5077839 -14.118188 20.626446 -11.031609 -2230.2369 0 1633400 -2230.237 -2230.237 0.16104879 0.18643568 0.15185705 0.14485363 -2230.237 0 1633500 -2230.237 -2230.237 0.52966614 0.4655841 -0.069449065 1.1928634 -2230.237 0 1633600 -2230.237 -2230.237 -0.57836322 -0.49537628 -0.25769876 -0.98201462 -2230.237 0 1633678 -2230.237 -2230.237 0.050486844 0.095729898 0.24754965 -0.19181902 -2230.237 0 Loop time of 1.17423 on 1 procs for 381 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 = -2230.23670258 -2230.23697077 -2230.23697077 Force two-norm initial, final = 3.07138 0.00109054 Force max component initial, final = 2.23575 0.000816018 Final line search alpha, max atom move = 1 0.000816018 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82304 | 0.82304 | 0.82304 | 0.0 | 70.09 Neigh | 0.18189 | 0.18189 | 0.18189 | 0.0 | 15.49 Comm | 0.064959 | 0.064959 | 0.064959 | 0.0 | 5.53 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.04 Other | | 0.1038 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48570 ave 48570 max 48570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48570 Ave neighs/atom = 418.707 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633678 -2229.6504 -2229.6504 888.73642 556.98496 -392.98121 2502.2055 -2229.6504 0 1633700 -2229.6692 -2229.6692 59.742585 -88.139763 225.54853 41.818986 -2229.6692 0 1633800 -2229.6724 -2229.6724 73.710394 97.417805 81.557263 42.156114 -2229.6724 0 1633900 -2229.6725 -2229.6725 2.6418922 4.5046047 -1.21163 4.6327018 -2229.6725 0 1634000 -2229.6725 -2229.6725 -3.8222904 -5.6310179 0.11798228 -5.9538355 -2229.6725 0 1634100 -2229.6725 -2229.6725 0.073064158 0.015536338 0.087496915 0.11615922 -2229.6725 0 1634200 -2229.6725 -2229.6725 0.49597864 0.19701117 1.0606055 0.23031928 -2229.6725 0 1634300 -2229.6725 -2229.6725 -0.015096909 -0.029109216 0.038861387 -0.055042897 -2229.6725 0 1634320 -2229.6725 -2229.6725 0.0081660445 -0.017475712 0.046532207 -0.004558361 -2229.6725 0 Loop time of 2.29257 on 1 procs for 642 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 = -2229.650412 -2229.67251118 -2229.67251118 Force two-norm initial, final = 8.71714 0.000210462 Force max component initial, final = 8.24747 0.000153408 Final line search alpha, max atom move = 1 0.000153408 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4897 | 1.4897 | 1.4897 | 0.0 | 64.98 Neigh | 0.51642 | 0.51642 | 0.51642 | 0.0 | 22.53 Comm | 0.074028 | 0.074028 | 0.074028 | 0.0 | 3.23 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.04 Other | | 0.2114 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48522 ave 48522 max 48522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48522 Ave neighs/atom = 418.293 Neighbor list builds = 292 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634320 -2228.5383 -2228.5383 1703.3419 343.5616 -125.5046 4891.9688 -2228.5383 0 1634400 -2228.6179 -2228.6179 -48.985573 -59.085523 -50.137298 -37.733898 -2228.6179 0 1634500 -2228.619 -2228.619 -4.9619875 -15.710026 5.7811616 -4.957098 -2228.619 0 1634600 -2228.619 -2228.619 -25.455826 -52.236015 10.158751 -34.290213 -2228.619 0 1634700 -2228.619 -2228.619 1.3252983 1.7752543 0.765144 1.4354966 -2228.619 0 1634800 -2228.619 -2228.619 -0.038726953 -0.10137742 0.15039798 -0.16520142 -2228.619 0 1634900 -2228.619 -2228.619 -0.59588003 -0.93966613 -1.0669389 0.21896491 -2228.619 0 1635000 -2228.619 -2228.619 0.0030355701 -0.0025660051 -0.0039927392 0.015665455 -2228.619 0 1635100 -2228.619 -2228.619 -2.7046421e-06 5.7672605e-06 3.1404703e-06 -1.7021657e-05 -2228.619 0 1635200 -2228.619 -2228.619 1.8301123e-07 2.2615389e-07 7.0552013e-08 2.523278e-07 -2228.619 0 1635275 -2228.619 -2228.619 -5.2791962e-08 -8.7604813e-08 -8.1863818e-08 1.1092744e-08 -2228.619 0 Loop time of 2.95551 on 1 procs for 955 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.53831498 -2228.61904664 -2228.61904664 Force two-norm initial, final = 16.5156 4.03544e-10 Force max component initial, final = 16.1271 2.88918e-10 Final line search alpha, max atom move = 1 2.88918e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9959 | 1.9959 | 1.9959 | 0.0 | 67.53 Neigh | 0.58348 | 0.58348 | 0.58348 | 0.0 | 19.74 Comm | 0.087797 | 0.087797 | 0.087797 | 0.0 | 2.97 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.04 Other | | 0.287 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 Neighbor list builds = 407 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635275 -2227.1293 -2227.1293 2245.6308 65.452754 77.817091 6593.6227 -2227.1293 0 1635300 -2227.2519 -2227.2519 -96.263082 -81.626226 -51.56531 -155.59771 -2227.2519 0 1635400 -2227.2678 -2227.2678 -0.6225836 -32.184451 50.157639 -19.840938 -2227.2678 0 1635500 -2227.2683 -2227.2683 2.7697403 5.4077593 -2.3629048 5.2643664 -2227.2683 0 1635600 -2227.2683 -2227.2683 -2.2128892 6.3630806 -3.6945905 -9.3071577 -2227.2683 0 1635700 -2227.2683 -2227.2683 0.30919132 0.55006052 0.51769488 -0.14018144 -2227.2683 0 1635800 -2227.2683 -2227.2683 0.19188976 0.092326856 0.41606811 0.067274303 -2227.2683 0 1635900 -2227.2683 -2227.2683 -0.10816467 -0.23791546 -0.02099114 -0.065587395 -2227.2683 0 1636000 -2227.2683 -2227.2683 -0.020432896 -0.012737688 -0.025581758 -0.022979242 -2227.2683 0 1636100 -2227.2683 -2227.2683 -0.011048323 -0.0047812176 -0.0096870235 -0.018676726 -2227.2683 0 1636200 -2227.2683 -2227.2683 -0.0098522534 -0.005075118 -0.014438977 -0.010042666 -2227.2683 0 1636207 -2227.2683 -2227.2683 0.0065186206 0.0092081616 -0.0025606145 0.012908315 -2227.2683 0 Loop time of 2.00021 on 1 procs for 932 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 = -2227.12928619 -2227.26833905 -2227.26833905 Force two-norm initial, final = 22.1978 5.42801e-05 Force max component initial, final = 21.744 4.25648e-05 Final line search alpha, max atom move = 1 4.25648e-05 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3729 | 1.3729 | 1.3729 | 0.0 | 68.64 Neigh | 0.37503 | 0.37503 | 0.37503 | 0.0 | 18.75 Comm | 0.087303 | 0.087303 | 0.087303 | 0.0 | 4.36 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.06 Other | | 0.1636 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 336 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636207 -2225.6445 -2225.6445 2453.1192 -159.14615 193.38589 7325.1179 -2225.6445 0 1636300 -2225.8085 -2225.8085 -16.101827 10.966002 -41.820134 -17.451348 -2225.8085 0 1636400 -2225.8113 -2225.8113 -0.066412014 -0.39679474 -6.609258 6.8068167 -2225.8113 0 1636500 -2225.8114 -2225.8114 -1.3379558 17.457385 -28.726871 7.255619 -2225.8114 0 1636600 -2225.8114 -2225.8114 0.55597251 2.1675332 -0.38741482 -0.11220082 -2225.8114 0 1636700 -2225.8114 -2225.8114 0.44635099 0.71869332 -0.081383382 0.70174304 -2225.8114 0 1636759 -2225.8114 -2225.8114 0.03298519 0.059819684 0.023485462 0.015650424 -2225.8114 0 Loop time of 1.52097 on 1 procs for 552 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 = -2225.64451614 -2225.81140324 -2225.81140324 Force two-norm initial, final = 24.6748 0.00025847 Force max component initial, final = 24.167 0.000197479 Final line search alpha, max atom move = 1 0.000197479 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79744 | 0.79744 | 0.79744 | 0.0 | 52.43 Neigh | 0.52754 | 0.52754 | 0.52754 | 0.0 | 34.68 Comm | 0.065033 | 0.065033 | 0.065033 | 0.0 | 4.28 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.05 Other | | 0.1302 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 Neighbor list builds = 382 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636759 -2224.2206 -2224.2206 2440.3335 -293.4997 248.33143 7366.1687 -2224.2206 0 1636800 -2224.3765 -2224.3765 107.50914 168.23713 -121.45675 275.74703 -2224.3765 0 1636900 -2224.3849 -2224.3849 -334.96918 -55.069305 -478.27089 -471.56735 -2224.3849 0 1637000 -2224.3857 -2224.3857 -2.1189296 -1.5011005 -2.2150435 -2.6406447 -2224.3857 0 1637100 -2224.3857 -2224.3857 -4.5290656 -13.298641 -5.3238771 5.0353217 -2224.3857 0 1637200 -2224.3857 -2224.3857 -0.23865481 -0.52735549 0.59123463 -0.77984356 -2224.3857 0 1637300 -2224.3858 -2224.3858 0.38222849 0.10810711 1.1065056 -0.067927185 -2224.3858 0 1637400 -2224.3858 -2224.3858 0.16233294 0.70084015 -0.06125518 -0.15258615 -2224.3858 0 1637500 -2224.3858 -2224.3858 -0.34570276 -0.51125702 -0.064697715 -0.46115355 -2224.3858 0 1637600 -2224.3858 -2224.3858 -1.2171994 -2.2665405 -1.5809622 0.19590458 -2224.3858 0 1637700 -2224.3858 -2224.3858 0.015448505 -0.0092775388 -0.10610179 0.16172485 -2224.3858 0 1637745 -2224.3858 -2224.3858 0.012723735 0.0039691745 0.084594901 -0.050392869 -2224.3858 0 Loop time of 2.23612 on 1 procs for 986 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 = -2224.22064371 -2224.38575052 -2224.38575052 Force two-norm initial, final = 24.8293 0.000331667 Force max component initial, final = 24.3144 0.000279357 Final line search alpha, max atom move = 1 0.000279357 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4 | 1.4 | 1.4 | 0.0 | 62.61 Neigh | 0.52551 | 0.52551 | 0.52551 | 0.0 | 23.50 Comm | 0.090946 | 0.090946 | 0.090946 | 0.0 | 4.07 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.05 Other | | 0.2183 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 404 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637745 -2222.9308 -2222.9308 2263.8838 -383.17839 268.49281 6906.337 -2222.9308 0 1637800 -2223.0699 -2223.0699 46.143034 222.24465 -290.30553 206.48998 -2223.0699 0 1637900 -2223.0748 -2223.0748 12.601028 -9.1683489 50.479377 -3.5079449 -2223.0748 0 1638000 -2223.075 -2223.075 -3.514282 0.76959247 -7.9849781 -3.3274605 -2223.075 0 1638100 -2223.075 -2223.075 -2.3454268 -3.6018032 -4.3260763 0.89159909 -2223.075 0 1638200 -2223.0751 -2223.0751 0.28707442 0.35813488 -0.74901911 1.2521075 -2223.0751 0 1638300 -2223.0751 -2223.0751 -0.50793265 0.16556779 -1.0712264 -0.61813935 -2223.0751 0 1638400 -2223.0751 -2223.0751 2.9443435 5.7505744 3.4755734 -0.39311731 -2223.0751 0 1638500 -2223.0751 -2223.0751 -0.15910769 -0.15688298 -0.17034877 -0.15009132 -2223.0751 0 1638600 -2223.0751 -2223.0751 -0.040186271 -0.076705237 -0.059155432 0.015301856 -2223.0751 0 1638700 -2223.0751 -2223.0751 -0.052826681 -0.046275584 -0.064497066 -0.047707392 -2223.0751 0 1638743 -2223.0751 -2223.0751 0.021588308 0.075573947 0.03334648 -0.044155505 -2223.0751 0 Loop time of 2.58039 on 1 procs for 998 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.93077812 -2223.075059 -2223.075059 Force two-norm initial, final = 23.2995 0.0003588 Force max component initial, final = 22.8081 0.000249727 Final line search alpha, max atom move = 1 0.000249727 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.617 | 1.617 | 1.617 | 0.0 | 62.67 Neigh | 0.59748 | 0.59748 | 0.59748 | 0.0 | 23.15 Comm | 0.1446 | 0.1446 | 0.1446 | 0.0 | 5.60 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.05 Other | | 0.2198 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 426 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638743 -2221.8101 -2221.8101 2006.1328 -416.90399 237.13573 6198.1666 -2221.8101 0 1638800 -2221.9198 -2221.9198 -92.676095 -224.97495 -202.08569 149.03235 -2221.9198 0 1638900 -2221.9249 -2221.9249 -10.247306 -15.960521 -10.844919 -3.9364785 -2221.9249 0 1639000 -2221.925 -2221.925 -0.041746555 -2.9908335 3.881934 -1.0163402 -2221.925 0 1639100 -2221.9251 -2221.9251 -0.70450549 -0.46286743 -0.98358605 -0.66706297 -2221.9251 0 1639200 -2221.9251 -2221.9251 -4.8837382 -2.8733269 -2.3107165 -9.4671711 -2221.9251 0 1639300 -2221.9251 -2221.9251 0.02531378 -0.20340339 0.014407543 0.26493718 -2221.9251 0 1639400 -2221.9251 -2221.9251 0.074146703 -0.0010614274 -0.040842782 0.26434432 -2221.9251 0 1639500 -2221.9251 -2221.9251 -0.0013692057 0.0002847813 -0.00029438461 -0.0040980137 -2221.9251 0 1639600 -2221.9251 -2221.9251 0.0056559767 0.0052309764 0.0050905428 0.0066464109 -2221.9251 0 1639700 -2221.9251 -2221.9251 -0.0020084249 -0.0028317226 -0.004078405 0.00088485281 -2221.9251 0 1639800 -2221.9251 -2221.9251 0.0010831555 0.0010371805 0.0010375962 0.0011746899 -2221.9251 0 1639900 -2221.9251 -2221.9251 -1.580825e-07 -1.707935e-07 -1.2584361e-07 -1.776104e-07 -2221.9251 0 1640000 -2221.9251 -2221.9251 2.5297911e-07 3.1557865e-07 1.5461801e-07 2.8874068e-07 -2221.9251 0 1640011 -2221.9251 -2221.9251 -1.3407869e-07 -1.048744e-07 -1.8530611e-07 -1.1205557e-07 -2221.9251 0 Loop time of 3.51564 on 1 procs for 1268 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 = -2221.81014548 -2221.92506773 -2221.92506773 Force two-norm initial, final = 20.9197 7.96955e-10 Force max component initial, final = 20.4794 6.12517e-10 Final line search alpha, max atom move = 1 6.12517e-10 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.433 | 2.433 | 2.433 | 0.0 | 69.21 Neigh | 0.64166 | 0.64166 | 0.64166 | 0.0 | 18.25 Comm | 0.09499 | 0.09499 | 0.09499 | 0.0 | 2.70 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.01 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.04 Other | | 0.3442 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 436 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640011 -2220.8672 -2220.8672 1668.7957 -443.59011 210.26334 5239.714 -2220.8672 0 1640100 -2220.9495 -2220.9495 -18.574128 81.711076 72.645467 -210.07893 -2220.9495 0 1640200 -2220.951 -2220.951 -0.15156905 -17.894352 14.09929 3.3403553 -2220.951 0 1640300 -2220.9511 -2220.9511 1.3823574 6.9428133 -0.74121365 -2.0545276 -2220.9511 0 1640400 -2220.9511 -2220.9511 -1.0442624 -3.9887581 -2.9518016 3.8077726 -2220.9511 0 1640500 -2220.9511 -2220.9511 -0.19816287 -0.045954723 -0.32799883 -0.22053506 -2220.9511 0 1640600 -2220.9511 -2220.9511 -0.005897527 0.44624502 -0.28858386 -0.17535373 -2220.9511 0 1640700 -2220.9511 -2220.9511 0.15759294 0.41270521 -0.14880804 0.20888164 -2220.9511 0 1640800 -2220.9511 -2220.9511 -0.074452147 -0.11959956 -0.12561158 0.021854699 -2220.9511 0 1640900 -2220.9511 -2220.9511 -0.01078669 0.011465208 -0.011369051 -0.032456226 -2220.9511 0 1640918 -2220.9511 -2220.9511 -0.014944481 -0.0040727473 -0.037420286 -0.0033404099 -2220.9511 0 Loop time of 2.93684 on 1 procs for 907 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 = -2220.86724621 -2220.95107848 -2220.95107848 Force two-norm initial, final = 17.7161 0.000125218 Force max component initial, final = 17.3204 0.000123739 Final line search alpha, max atom move = 1 0.000123739 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7516 | 1.7516 | 1.7516 | 0.0 | 59.64 Neigh | 0.8527 | 0.8527 | 0.8527 | 0.0 | 29.03 Comm | 0.089463 | 0.089463 | 0.089463 | 0.0 | 3.05 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.04 Other | | 0.2418 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 430 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640918 -2220.0988 -2220.0988 1361.9039 -399.07352 186.3299 4298.4554 -2220.0988 0 1641000 -2220.1549 -2220.1549 -63.122645 -38.954262 -152.60799 2.1943125 -2220.1549 0 1641100 -2220.1557 -2220.1557 2.3915267 -0.80207075 6.532809 1.443842 -2220.1557 0 1641200 -2220.1558 -2220.1558 -0.48016827 3.2782912 -4.6014075 -0.1173885 -2220.1558 0 1641300 -2220.1558 -2220.1558 -0.049164198 -0.028367657 -0.1190269 -9.8040671e-05 -2220.1558 0 1641400 -2220.1558 -2220.1558 0.022456049 -0.20387778 -0.18524139 0.45648732 -2220.1558 0 1641500 -2220.1558 -2220.1558 0.084552496 0.25060325 0.22802883 -0.22497459 -2220.1558 0 1641600 -2220.1558 -2220.1558 0.16868278 0.27711999 0.23108601 -0.0021576613 -2220.1558 0 1641700 -2220.1558 -2220.1558 -0.014704494 -0.17731016 0.10992215 0.023274521 -2220.1558 0 1641800 -2220.1558 -2220.1558 -0.033617224 -0.0083891904 -0.02214872 -0.070313763 -2220.1558 0 1641900 -2220.1558 -2220.1558 -0.0056246058 -0.00479283 -0.018755422 0.006674435 -2220.1558 0 1641950 -2220.1558 -2220.1558 -0.013954527 -0.0021601864 -0.0085342744 -0.031169121 -2220.1558 0 Loop time of 2.29443 on 1 procs for 1032 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 = -2220.09883624 -2220.15578258 -2220.15578258 Force two-norm initial, final = 14.5466 0.000146001 Force max component initial, final = 14.2145 0.000103072 Final line search alpha, max atom move = 1 0.000103072 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6814 | 1.6814 | 1.6814 | 0.0 | 73.28 Neigh | 0.33208 | 0.33208 | 0.33208 | 0.0 | 14.47 Comm | 0.074846 | 0.074846 | 0.074846 | 0.0 | 3.26 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.05 Other | | 0.2046 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 306 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641950 -2219.5009 -2219.5009 1070.1826 -301.82049 139.91584 3372.4524 -2219.5009 0 1642000 -2219.5345 -2219.5345 -56.508777 -118.99788 67.656373 -118.18482 -2219.5345 0 1642100 -2219.536 -2219.536 -11.016133 12.009062 1.4156819 -46.473141 -2219.536 0 1642200 -2219.5361 -2219.5361 -1.2735601 11.933744 39.282223 -55.036647 -2219.5361 0 1642300 -2219.5361 -2219.5361 0.23236126 -0.5659975 -0.81987572 2.082957 -2219.5361 0 1642400 -2219.5361 -2219.5361 -0.57226277 -0.65567547 -0.50599759 -0.55511524 -2219.5361 0 1642500 -2219.5361 -2219.5361 0.13361818 0.0039996067 0.13700825 0.2598467 -2219.5361 0 1642600 -2219.5361 -2219.5361 -0.0059587862 0.02359572 -0.0064039148 -0.035068164 -2219.5361 0 1642700 -2219.5361 -2219.5361 0.0051323139 0.0034505036 0.0061187737 0.0058276645 -2219.5361 0 1642734 -2219.5361 -2219.5361 -0.00017676308 0.020484266 -0.021362632 0.00034807637 -2219.5361 0 Loop time of 2.67822 on 1 procs for 784 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 = -2219.50086846 -2219.53610376 -2219.53610376 Force two-norm initial, final = 11.4072 9.81786e-05 Force max component initial, final = 11.1559 7.06833e-05 Final line search alpha, max atom move = 1 7.06833e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6324 | 1.6324 | 1.6324 | 0.0 | 60.95 Neigh | 0.7519 | 0.7519 | 0.7519 | 0.0 | 28.07 Comm | 0.11858 | 0.11858 | 0.11858 | 0.0 | 4.43 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.03 Other | | 0.1742 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 354 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642734 -2219.0694 -2219.0694 748.65178 -268.54151 89.684381 2424.8125 -2219.0694 0 1642800 -2219.0874 -2219.0874 7.7137279 -81.730584 99.988043 4.8837255 -2219.0874 0 1642900 -2219.0879 -2219.0879 -6.9040123 2.4126877 -14.166588 -8.9581367 -2219.0879 0 1643000 -2219.0879 -2219.0879 0.64118699 1.0735107 -0.047960563 0.89801086 -2219.0879 0 1643100 -2219.0879 -2219.0879 0.23393514 0.2771423 0.20448279 0.22018033 -2219.0879 0 1643200 -2219.0879 -2219.0879 0.058453668 0.21108142 -0.20573188 0.17001146 -2219.0879 0 1643300 -2219.0879 -2219.0879 -0.045360555 0.3399931 -0.28765651 -0.18841826 -2219.0879 0 1643400 -2219.0879 -2219.0879 0.14231474 0.00077117414 0.2276202 0.19855285 -2219.0879 0 1643460 -2219.0879 -2219.0879 0.24631656 0.042286858 0.27544712 0.42121571 -2219.0879 0 Loop time of 2.01189 on 1 procs for 726 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 = -2219.06942483 -2219.08794333 -2219.08794333 Force two-norm initial, final = 8.21817 0.00168256 Force max component initial, final = 8.02329 0.00139373 Final line search alpha, max atom move = 1 0.00139373 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3483 | 1.3483 | 1.3483 | 0.0 | 67.02 Neigh | 0.40591 | 0.40591 | 0.40591 | 0.0 | 20.18 Comm | 0.056313 | 0.056313 | 0.056313 | 0.0 | 2.80 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.04 Other | | 0.2004 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 256 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643460 -2218.7991 -2218.7991 471.26963 -168.06559 62.446304 1519.4282 -2218.7991 0 1643500 -2218.806 -2218.806 48.76995 95.676715 -2.329322 52.962456 -2218.806 0 1643600 -2218.8064 -2218.8064 4.6597228 4.0030071 4.8816455 5.0945157 -2218.8064 0 1643700 -2218.8065 -2218.8065 -0.6435165 -0.085197637 -1.3280365 -0.5173154 -2218.8065 0 1643800 -2218.8065 -2218.8065 0.45314524 0.43022992 0.51921552 0.40999027 -2218.8065 0 1643900 -2218.8065 -2218.8065 -0.48453861 -0.085448121 -1.6034775 0.2353098 -2218.8065 0 1644000 -2218.8065 -2218.8065 -0.00047896664 -0.075909941 0.0005492344 0.073923807 -2218.8065 0 1644100 -2218.8065 -2218.8065 -0.056213176 -0.15203629 -0.037113948 0.020510705 -2218.8065 0 1644106 -2218.8065 -2218.8065 -0.19752594 -0.14785046 -0.24409695 -0.2006304 -2218.8065 0 Loop time of 1.85594 on 1 procs for 646 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 = -2218.79910434 -2218.80645924 -2218.80645924 Force two-norm initial, final = 5.15006 0.00122687 Force max component initial, final = 5.02848 0.000807916 Final line search alpha, max atom move = 1 0.000807916 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2871 | 1.2871 | 1.2871 | 0.0 | 69.35 Neigh | 0.37316 | 0.37316 | 0.37316 | 0.0 | 20.11 Comm | 0.05041 | 0.05041 | 0.05041 | 0.0 | 2.72 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.04 Other | | 0.1443 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 274 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644106 -2218.6876 -2218.6876 230.16488 -11.937302 37.963855 664.46807 -2218.6876 0 1644200 -2218.6889 -2218.6889 -0.32207788 -1.0412413 -3.0401691 3.1151767 -2218.6889 0 1644300 -2218.6889 -2218.6889 0.026886166 -0.40669016 0.72731399 -0.23996533 -2218.6889 0 1644400 -2218.6889 -2218.6889 0.45200361 0.47013962 0.022220152 0.86365106 -2218.6889 0 1644500 -2218.6889 -2218.6889 -0.1155753 -0.44991469 -0.13799926 0.24118804 -2218.6889 0 1644600 -2218.6889 -2218.6889 -0.024624987 0.020404538 0.03185632 -0.12613582 -2218.6889 0 1644700 -2218.6889 -2218.6889 -0.015586935 -0.089530694 -0.027462987 0.070232876 -2218.6889 0 1644800 -2218.6889 -2218.6889 -0.01236598 0.024066044 0.01140367 -0.072567653 -2218.6889 0 1644830 -2218.6889 -2218.6889 -0.20835713 -0.11653039 -0.31445204 -0.19408896 -2218.6889 0 Loop time of 2.2537 on 1 procs for 724 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 = -2218.68756382 -2218.68892269 -2218.68892269 Force two-norm initial, final = 2.23827 0.001286 Force max component initial, final = 2.19929 0.00104085 Final line search alpha, max atom move = 1 0.00104085 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5711 | 1.5711 | 1.5711 | 0.0 | 69.71 Neigh | 0.39533 | 0.39533 | 0.39533 | 0.0 | 17.54 Comm | 0.08584 | 0.08584 | 0.08584 | 0.0 | 3.81 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.04 Other | | 0.2004 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 176 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644830 -2218.7336 -2218.7336 -83.931906 13.473058 -15.169096 -250.09968 -2218.7336 0 1644900 -2218.7338 -2218.7338 -4.8902127 -8.9548717 -3.3458489 -2.3699176 -2218.7338 0 1645000 -2218.7338 -2218.7338 -1.4853709 -0.68624433 -0.89443425 -2.875434 -2218.7338 0 1645100 -2218.7338 -2218.7338 -0.17683777 -0.09384902 -0.28420471 -0.15245957 -2218.7338 0 1645104 -2218.7338 -2218.7338 -0.02310561 0.060609252 -0.20194849 0.072022404 -2218.7338 0 Loop time of 0.773087 on 1 procs for 274 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 = -2218.73360156 -2218.73378746 -2218.73378746 Force two-norm initial, final = 0.842879 0.00090517 Force max component initial, final = 0.827841 0.000668445 Final line search alpha, max atom move = 1 0.000668445 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52047 | 0.52047 | 0.52047 | 0.0 | 67.32 Neigh | 0.15623 | 0.15623 | 0.15623 | 0.0 | 20.21 Comm | 0.02412 | 0.02412 | 0.02412 | 0.0 | 3.12 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.05 Other | | 0.07185 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645104 -2218.9375 -2218.9375 -325.60032 119.58995 -31.830551 -1064.5604 -2218.9375 0 1645200 -2218.9412 -2218.9412 -1.5719928 13.241142 -20.331109 2.3739888 -2218.9412 0 1645300 -2218.9413 -2218.9413 -2.1629447 -2.6606103 -0.90650734 -2.9217164 -2218.9413 0 1645400 -2218.9413 -2218.9413 0.48664456 -0.64928961 1.0898374 1.0193858 -2218.9413 0 1645500 -2218.9413 -2218.9413 0.026257681 0.83815368 0.23151491 -0.99089554 -2218.9413 0 1645600 -2218.9413 -2218.9413 0.40759214 0.43405184 -0.092383239 0.88110781 -2218.9413 0 1645700 -2218.9413 -2218.9413 0.022235732 0.096879018 -0.015982945 -0.014188876 -2218.9413 0 1645800 -2218.9413 -2218.9413 0.0030040282 0.0049714382 -0.0014285334 0.0054691798 -2218.9413 0 1645900 -2218.9413 -2218.9413 3.4207478e-06 -5.175664e-05 7.4658444e-06 5.4553039e-05 -2218.9413 0 1645962 -2218.9413 -2218.9413 4.0188842e-07 4.9885734e-07 2.1710949e-07 4.8969843e-07 -2218.9413 0 Loop time of 1.88521 on 1 procs for 858 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 = -2218.93747015 -2218.94129741 -2218.94129741 Force two-norm initial, final = 3.6082 2.71441e-09 Force max component initial, final = 3.52367 1.65105e-09 Final line search alpha, max atom move = 1 1.65105e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2275 | 1.2275 | 1.2275 | 0.0 | 65.11 Neigh | 0.40884 | 0.40884 | 0.40884 | 0.0 | 21.69 Comm | 0.082384 | 0.082384 | 0.082384 | 0.0 | 4.37 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.05 Other | | 0.1652 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 228 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645962 -2219.3012 -2219.3012 -584.03961 207.03424 -70.029217 -1889.1239 -2219.3012 0 1646000 -2219.3122 -2219.3122 -47.294384 63.653366 -61.45027 -144.08625 -2219.3122 0 1646100 -2219.3132 -2219.3132 6.7291834 2.7073301 2.7296676 14.750552 -2219.3132 0 1646200 -2219.3134 -2219.3134 2.059083 0.39283625 5.2945704 0.48984254 -2219.3134 0 1646300 -2219.3134 -2219.3134 0.41136026 0.65624744 0.16183713 0.41599619 -2219.3134 0 1646400 -2219.3134 -2219.3134 -0.032892194 -0.0628772 -0.080277348 0.044477967 -2219.3134 0 1646500 -2219.3134 -2219.3134 -0.0058624869 -0.058289761 -0.064567526 0.10526983 -2219.3134 0 1646600 -2219.3134 -2219.3134 0.021300748 -0.1113907 -0.020268937 0.19556188 -2219.3134 0 1646651 -2219.3134 -2219.3134 0.022784793 -0.0094573576 -0.010938543 0.088750279 -2219.3134 0 Loop time of 1.77471 on 1 procs for 689 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 = -2219.30117562 -2219.31340608 -2219.31340608 Force two-norm initial, final = 6.40154 0.00044376 Force max component initial, final = 6.2524 0.000293736 Final line search alpha, max atom move = 1 0.000293736 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1084 | 1.1084 | 1.1084 | 0.0 | 62.46 Neigh | 0.43118 | 0.43118 | 0.43118 | 0.0 | 24.30 Comm | 0.077672 | 0.077672 | 0.077672 | 0.0 | 4.38 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.05 Other | | 0.1565 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 336 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646651 -2219.8286 -2219.8286 -854.98762 236.65034 -110.52797 -2691.0852 -2219.8286 0 1646700 -2219.853 -2219.853 -49.62839 136.54468 -247.42061 -38.009239 -2219.853 0 1646800 -2219.8539 -2219.8539 -61.35196 -64.469866 -19.381732 -100.20428 -2219.8539 0 1646900 -2219.8539 -2219.8539 -3.2577456 -1.2721264 -2.2274705 -6.2736399 -2219.8539 0 1647000 -2219.8539 -2219.8539 -1.526152 -0.45752671 -3.4505061 -0.67042321 -2219.8539 0 1647100 -2219.8539 -2219.8539 -0.20787675 -0.070488767 -0.25178405 -0.30135745 -2219.8539 0 1647200 -2219.8539 -2219.8539 0.1173978 0.14061317 0.10259314 0.10898709 -2219.8539 0 1647300 -2219.8539 -2219.8539 0.0078623712 -0.080420274 0.053961939 0.050045448 -2219.8539 0 1647400 -2219.8539 -2219.8539 -0.00047323601 -0.0021597225 -0.0065309529 0.0072709673 -2219.8539 0 1647403 -2219.8539 -2219.8539 0.00090763357 -0.0015555585 0.002629733 0.0016487262 -2219.8539 0 Loop time of 2.2793 on 1 procs for 752 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 = -2219.82860777 -2219.85393752 -2219.85393752 Force two-norm initial, final = 9.1017 1.21035e-05 Force max component initial, final = 8.90523 8.70039e-06 Final line search alpha, max atom move = 1 8.70039e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4299 | 1.4299 | 1.4299 | 0.0 | 62.73 Neigh | 0.57161 | 0.57161 | 0.57161 | 0.0 | 25.08 Comm | 0.096195 | 0.096195 | 0.096195 | 0.0 | 4.22 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.04 Other | | 0.1806 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 390 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647403 -2220.5249 -2220.5249 -1100.4554 303.69673 -139.57773 -3465.4852 -2220.5249 0 1647500 -2220.5673 -2220.5673 -17.279922 -54.531489 34.46139 -31.769667 -2220.5673 0 1647600 -2220.5677 -2220.5677 -33.024923 -72.929736 -160.23097 134.08594 -2220.5677 0 1647700 -2220.5678 -2220.5678 -1.2891423 -0.78234105 -0.15089348 -2.9341925 -2220.5678 0 1647800 -2220.5678 -2220.5678 -0.67972112 -0.56601034 -1.3964615 -0.076691503 -2220.5678 0 1647900 -2220.5678 -2220.5678 0.0080650302 0.031618539 -0.038070854 0.030647406 -2220.5678 0 1648000 -2220.5678 -2220.5678 -0.0099633268 -0.0077377957 -0.0028709709 -0.019281214 -2220.5678 0 1648100 -2220.5678 -2220.5678 -0.11255721 -0.13831119 -0.11276431 -0.086596126 -2220.5678 0 1648200 -2220.5678 -2220.5678 0.0020304388 0.0036540533 0.00087279923 0.0015644639 -2220.5678 0 1648300 -2220.5678 -2220.5678 7.5915031e-07 6.1340656e-06 -7.1086454e-06 3.2520308e-06 -2220.5678 0 1648400 -2220.5678 -2220.5678 1.372601e-08 3.545197e-08 2.2225047e-08 -1.6498986e-08 -2220.5678 0 1648419 -2220.5678 -2220.5678 -8.2683098e-07 -7.6810414e-07 -1.2186342e-06 -4.9375462e-07 -2220.5678 0 Loop time of 3.49078 on 1 procs for 1016 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 = -2220.52486692 -2220.56779246 -2220.56779246 Force two-norm initial, final = 11.7198 5.04311e-09 Force max component initial, final = 11.4652 4.03065e-09 Final line search alpha, max atom move = 1 4.03065e-09 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2873 | 2.2873 | 2.2873 | 0.0 | 65.52 Neigh | 0.66766 | 0.66766 | 0.66766 | 0.0 | 19.13 Comm | 0.17132 | 0.17132 | 0.17132 | 0.0 | 4.91 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.03 Other | | 0.3631 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 300 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648419 -2221.3942 -2221.3942 -1350.7453 336.50157 -180.59389 -4208.1435 -2221.3942 0 1648500 -2221.4577 -2221.4577 139.0445 11.182397 207.34098 198.61012 -2221.4577 0 1648600 -2221.4588 -2221.4588 -12.21189 1.518839 -2.7150043 -35.439505 -2221.4588 0 1648700 -2221.4589 -2221.4589 -0.77147392 -23.072037 14.168685 6.5889305 -2221.4589 0 1648800 -2221.4589 -2221.4589 1.5011854 1.3879799 1.476962 1.6386142 -2221.4589 0 1648900 -2221.4589 -2221.4589 -1.4929934 -1.7360187 -1.7486123 -0.99434921 -2221.4589 0 1649000 -2221.4589 -2221.4589 -0.0017532995 -0.16213077 0.18531754 -0.028446663 -2221.4589 0 1649041 -2221.4589 -2221.4589 0.047144265 -0.11361978 -0.050994875 0.30604745 -2221.4589 0 Loop time of 2.15885 on 1 procs for 622 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 = -2221.39417338 -2221.45887995 -2221.45887995 Force two-norm initial, final = 14.2236 0.00117285 Force max component initial, final = 13.9181 0.00101223 Final line search alpha, max atom move = 1 0.00101223 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.267 | 1.267 | 1.267 | 0.0 | 58.69 Neigh | 0.65737 | 0.65737 | 0.65737 | 0.0 | 30.45 Comm | 0.098066 | 0.098066 | 0.098066 | 0.0 | 4.54 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0089552 | 0.0089552 | 0.0089552 | 0.0 | 0.41 Other | | 0.1274 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 408 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649041 -2222.4383 -2222.4383 -1616.8772 320.55669 -238.083 -4933.1053 -2222.4383 0 1649100 -2222.5237 -2222.5237 42.173369 45.083258 222.61842 -141.18157 -2222.5237 0 1649200 -2222.5283 -2222.5283 -9.035553 -25.094 -38.458348 36.445689 -2222.5283 0 1649300 -2222.5284 -2222.5284 -1.8637323 7.0195753 -13.232222 0.62144915 -2222.5284 0 1649400 -2222.5285 -2222.5285 -10.271008 -19.731033 -2.1829487 -8.8990431 -2222.5285 0 1649500 -2222.5285 -2222.5285 2.1976996 2.9003332 1.1645074 2.5282583 -2222.5285 0 1649600 -2222.5285 -2222.5285 1.1110183 -0.2327095 1.6714226 1.8943417 -2222.5285 0 1649700 -2222.5285 -2222.5285 0.51515307 0.6674209 0.42334789 0.45469042 -2222.5285 0 1649800 -2222.5285 -2222.5285 -0.012617554 0.078889271 -0.071676161 -0.045065773 -2222.5285 0 1649900 -2222.5285 -2222.5285 0.060588323 0.024329455 0.081355602 0.07607991 -2222.5285 0 1649944 -2222.5285 -2222.5285 -0.017312877 0.023307767 -0.016171494 -0.059074903 -2222.5285 0 Loop time of 3.54311 on 1 procs for 903 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 = -2222.43834274 -2222.52846177 -2222.52846177 Force two-norm initial, final = 16.656 0.000260327 Force max component initial, final = 16.3099 0.000195316 Final line search alpha, max atom move = 1 0.000195316 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3003 | 2.3003 | 2.3003 | 0.0 | 64.92 Neigh | 0.88536 | 0.88536 | 0.88536 | 0.0 | 24.99 Comm | 0.15192 | 0.15192 | 0.15192 | 0.0 | 4.29 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.03 Other | | 0.2043 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 450 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649944 -2223.6512 -2223.6512 -1799.8157 343.70419 -219.5934 -5523.5578 -2223.6512 0 1650000 -2223.7596 -2223.7596 -6.0084326 16.823874 39.107012 -73.956184 -2223.7596 0 1650100 -2223.7669 -2223.7669 2.9942759 31.649138 -19.537466 -3.1288437 -2223.7669 0 1650200 -2223.767 -2223.767 -2.1677347 -2.6269437 -2.7797916 -1.0964688 -2223.767 0 1650300 -2223.767 -2223.767 -1.1167866 -0.35949296 -1.4906927 -1.5001741 -2223.767 0 1650400 -2223.767 -2223.767 0.1140504 0.064505265 -0.055250932 0.33289687 -2223.767 0 1650500 -2223.767 -2223.767 -0.0071263335 -0.020347147 -0.0027095818 0.0016777288 -2223.767 0 1650521 -2223.767 -2223.767 0.022155304 0.022807148 0.016643678 0.027015084 -2223.767 0 Loop time of 2.04203 on 1 procs for 577 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 = -2223.65121086 -2223.76702126 -2223.76702126 Force two-norm initial, final = 18.6394 0.000190887 Force max component initial, final = 18.2543 8.9282e-05 Final line search alpha, max atom move = 1 8.9282e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3007 | 1.3007 | 1.3007 | 0.0 | 63.69 Neigh | 0.55832 | 0.55832 | 0.55832 | 0.0 | 27.34 Comm | 0.053597 | 0.053597 | 0.053597 | 0.0 | 2.62 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.03 Other | | 0.1286 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 348 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650521 -2225.0087 -2225.0087 -1942.5383 289.36826 -204.17627 -5912.807 -2225.0087 0 1650600 -2225.1424 -2225.1424 7.6047143 -57.187454 73.303583 6.6980147 -2225.1424 0 1650700 -2225.1455 -2225.1455 28.119131 6.4880517 73.771419 4.0979224 -2225.1455 0 1650800 -2225.1455 -2225.1455 -17.473308 -5.9254029 -32.778945 -13.715575 -2225.1455 0 1650900 -2225.1455 -2225.1455 -0.38623296 -0.5050165 0.84739299 -1.5010754 -2225.1455 0 1651000 -2225.1455 -2225.1455 0.03870483 -0.26116473 0.20617918 0.17110004 -2225.1455 0 1651100 -2225.1455 -2225.1455 0.1285268 0.12868652 -0.053532339 0.31042623 -2225.1455 0 1651116 -2225.1455 -2225.1455 -0.055402137 -0.17759796 -0.12733579 0.13872734 -2225.1455 0 Loop time of 2.36845 on 1 procs for 595 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 = -2225.00869064 -2225.14554646 -2225.14554646 Force two-norm initial, final = 19.94 0.000918964 Force max component initial, final = 19.5314 0.000586295 Final line search alpha, max atom move = 1 0.000586295 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4135 | 1.4135 | 1.4135 | 0.0 | 59.68 Neigh | 0.75134 | 0.75134 | 0.75134 | 0.0 | 31.72 Comm | 0.087429 | 0.087429 | 0.087429 | 0.0 | 3.69 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.03 Other | | 0.1154 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 350 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651116 -2226.4517 -2226.4517 -2030.8283 173.30552 -180.01494 -6085.7755 -2226.4517 0 1651200 -2226.5951 -2226.5951 72.752681 -123.78261 32.31066 309.72999 -2226.5951 0 1651300 -2226.5988 -2226.5988 -28.808449 -145.62805 -81.261296 140.464 -2226.5988 0 1651400 -2226.5991 -2226.5991 18.558142 22.135253 3.0338342 30.505339 -2226.5991 0 1651500 -2226.5991 -2226.5991 -2.9467434 -0.74169898 -5.6992625 -2.3992689 -2226.5991 0 1651600 -2226.5991 -2226.5991 -1.1936521 -0.0043369668 -0.9067249 -2.6698943 -2226.5991 0 1651700 -2226.5991 -2226.5991 -1.0475495 2.6135401 -6.5020171 0.74582843 -2226.5991 0 1651800 -2226.5991 -2226.5991 -0.5479437 -0.20579648 -1.4194379 -0.018596768 -2226.5991 0 1651900 -2226.5991 -2226.5991 1.3949144 1.1182042 1.6396264 1.4269125 -2226.5991 0 1652000 -2226.5991 -2226.5991 -0.47641795 -0.78604022 -0.24425256 -0.39896107 -2226.5991 0 1652100 -2226.5991 -2226.5991 -0.00044474289 -0.0021744215 -0.0018386373 0.0026788302 -2226.5991 0 1652200 -2226.5991 -2226.5991 -1.7592275e-05 -5.4514211e-05 -5.952715e-05 6.1264537e-05 -2226.5991 0 1652300 -2226.5991 -2226.5991 -2.0099814e-08 2.9917531e-08 -1.8858913e-07 9.8372154e-08 -2226.5991 0 1652311 -2226.5991 -2226.5991 1.9495676e-08 1.5198494e-09 -8.1353235e-08 1.3832041e-07 -2226.5991 0 Loop time of 2.41055 on 1 procs for 1195 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 = -2226.45174591 -2226.59911251 -2226.59911251 Force two-norm initial, final = 20.5034 6.16259e-10 Force max component initial, final = 20.0927 4.56705e-10 Final line search alpha, max atom move = 1 4.56705e-10 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5894 | 1.5894 | 1.5894 | 0.0 | 65.93 Neigh | 0.54307 | 0.54307 | 0.54307 | 0.0 | 22.53 Comm | 0.095293 | 0.095293 | 0.095293 | 0.0 | 3.95 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.05 Other | | 0.1812 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 572 Dangerous builds = 376 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652311 -2227.8793 -2227.8793 -1983.9675 6.1082126 -120.0118 -5837.9988 -2227.8793 0 1652400 -2228.0133 -2228.0133 79.223767 402.39083 -89.728047 -74.991482 -2228.0133 0 1652500 -2228.0159 -2228.0159 -3.5152759 1.8174291 -8.9665795 -3.3966773 -2228.0159 0 1652600 -2228.0159 -2228.0159 -9.0358457 -9.6270831 -6.3833934 -11.097061 -2228.0159 0 1652700 -2228.016 -2228.016 0.39178346 -0.21388926 0.52438842 0.86485122 -2228.016 0 1652800 -2228.016 -2228.016 -0.1955442 -0.24542332 -0.30050145 -0.040707835 -2228.016 0 1652900 -2228.016 -2228.016 1.4806714 1.3786532 2.7788741 0.28448702 -2228.016 0 1653000 -2228.016 -2228.016 -0.034750182 0.0014607374 -0.026341671 -0.079369614 -2228.016 0 1653027 -2228.016 -2228.016 -0.0058452695 -0.0042067614 -0.0074145802 -0.005914467 -2228.016 0 Loop time of 1.57579 on 1 procs for 716 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 = -2227.87925451 -2228.01596178 -2228.01596178 Force two-norm initial, final = 19.655 3.75662e-05 Force max component initial, final = 19.265 2.44572e-05 Final line search alpha, max atom move = 1 2.44572e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92291 | 0.92291 | 0.92291 | 0.0 | 58.57 Neigh | 0.44703 | 0.44703 | 0.44703 | 0.0 | 28.37 Comm | 0.065516 | 0.065516 | 0.065516 | 0.0 | 4.16 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.05 Other | | 0.1394 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 442 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653027 -2229.1285 -2229.1285 -1682.6414 -163.58728 61.764183 -4946.1011 -2229.1285 0 1653100 -2229.2245 -2229.2245 -52.168386 114.23941 -109.66108 -161.08349 -2229.2245 0 1653200 -2229.2266 -2229.2266 -8.4521857 -15.051035 -14.587879 4.2823568 -2229.2266 0 1653300 -2229.2266 -2229.2266 1.5053125 -1.5549736 1.4977325 4.5731785 -2229.2266 0 1653400 -2229.2266 -2229.2266 -0.49282048 1.4510283 -1.4356431 -1.4938466 -2229.2266 0 1653500 -2229.2266 -2229.2266 0.0071531118 -0.059881269 0.049343829 0.031996775 -2229.2266 0 1653600 -2229.2266 -2229.2266 -0.023534334 -0.041342112 -0.02380546 -0.0054554304 -2229.2266 0 1653700 -2229.2266 -2229.2266 0.019848849 0.039840817 0.0057583134 0.013947416 -2229.2266 0 1653800 -2229.2266 -2229.2266 0.00020349748 0.013165633 -0.013858146 0.0013030058 -2229.2266 0 1653900 -2229.2266 -2229.2266 1.2248347e-05 3.8309896e-05 4.4810015e-05 -4.637487e-05 -2229.2266 0 1653953 -2229.2266 -2229.2266 1.7733103e-05 4.7144932e-06 1.3918618e-05 3.4566199e-05 -2229.2266 0 Loop time of 2.1295 on 1 procs for 926 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 = -2229.12852191 -2229.22661251 -2229.22661251 Force two-norm initial, final = 16.6598 1.35823e-07 Force max component initial, final = 16.3141 1.14022e-07 Final line search alpha, max atom move = 1 1.14022e-07 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.424 | 1.424 | 1.424 | 0.0 | 66.87 Neigh | 0.47374 | 0.47374 | 0.47374 | 0.0 | 22.25 Comm | 0.070452 | 0.070452 | 0.070452 | 0.0 | 3.31 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.05 Other | | 0.16 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 362 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653953 -2229.9882 -2229.9882 -1143.6338 -390.38065 237.35104 -3277.8718 -2229.9882 0 1654000 -2230.0289 -2230.0289 -3.4634456 -2.4775268 18.861278 -26.774088 -2230.0289 0 1654100 -2230.0311 -2230.0311 -0.42853235 2.3995075 7.152448 -10.837553 -2230.0311 0 1654200 -2230.0311 -2230.0311 -5.3179309 4.7443961 -13.247194 -7.4509944 -2230.0311 0 1654300 -2230.0311 -2230.0311 -3.2416835 -0.28700389 -7.6233801 -1.8146664 -2230.0311 0 1654400 -2230.0311 -2230.0311 -2.3787201 -0.44765154 -2.3039461 -4.3845627 -2230.0311 0 1654500 -2230.0311 -2230.0311 0.28387382 0.3147453 -0.11268643 0.64956257 -2230.0311 0 1654600 -2230.0311 -2230.0311 -0.21909808 -0.44676808 -0.065185706 -0.14534045 -2230.0311 0 1654700 -2230.0311 -2230.0311 0.0035967215 0.0075915994 0.0030118336 0.00018673144 -2230.0311 0 1654800 -2230.0311 -2230.0311 -0.050287906 -0.063024033 -0.070876977 -0.016962709 -2230.0311 0 1654833 -2230.0311 -2230.0311 0.016565154 0.0064212723 0.054291242 -0.011017052 -2230.0311 0 Loop time of 2.04628 on 1 procs for 880 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 = -2229.98822271 -2230.03113971 -2230.03113971 Force two-norm initial, final = 11.1414 0.000199662 Force max component initial, final = 10.8075 0.000178956 Final line search alpha, max atom move = 1 0.000178956 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3003 | 1.3003 | 1.3003 | 0.0 | 63.55 Neigh | 0.4919 | 0.4919 | 0.4919 | 0.0 | 24.04 Comm | 0.083326 | 0.083326 | 0.083326 | 0.0 | 4.07 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.020968 | 0.020968 | 0.020968 | 0.0 | 1.02 Other | | 0.1495 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 352 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654833 -2230.2749 -2230.2749 -384.57472 -615.63316 485.29552 -1023.3865 -2230.2749 0 1654900 -2230.2787 -2230.2787 -109.16664 -140.81364 -96.276793 -90.409471 -2230.2787 0 1655000 -2230.2789 -2230.2789 -0.23851562 0.15335798 4.355291 -5.2241959 -2230.2789 0 1655100 -2230.279 -2230.279 -1.8218396 -3.6341205 -1.9496294 0.1182309 -2230.279 0 1655200 -2230.279 -2230.279 -0.030435413 -0.32783852 -0.14939312 0.3859254 -2230.279 0 1655300 -2230.279 -2230.279 0.024448964 0.022081835 0.024315551 0.026949505 -2230.279 0 1655400 -2230.279 -2230.279 0.00020914147 -0.0012741861 0.0005890903 0.0013125202 -2230.279 0 1655429 -2230.279 -2230.279 -0.00088312977 -0.0010342082 -0.00065914963 -0.0009560315 -2230.279 0 Loop time of 1.08503 on 1 procs for 596 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.27487494 -2230.2789659 -2230.2789659 Force two-norm initial, final = 4.30702 5.22811e-06 Force max component initial, final = 3.37339 3.40899e-06 Final line search alpha, max atom move = 1 3.40899e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72266 | 0.72266 | 0.72266 | 0.0 | 66.60 Neigh | 0.23016 | 0.23016 | 0.23016 | 0.0 | 21.21 Comm | 0.043406 | 0.043406 | 0.043406 | 0.0 | 4.00 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.06 Other | | 0.08805 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 232 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655429 -2229.9501 -2229.9501 445.11618 -814.55409 733.61212 1416.2905 -2229.9501 0 1655500 -2229.9577 -2229.9577 -22.139898 3.9400322 -73.882252 3.5225261 -2229.9577 0 1655600 -2229.9579 -2229.9579 -5.351847 -13.813904 -3.9216041 1.6799675 -2229.9579 0 1655700 -2229.9579 -2229.9579 -0.075007371 0.037562794 0.056284997 -0.31886991 -2229.9579 0 1655800 -2229.9579 -2229.9579 0.054028068 -0.24980032 4.067819 -3.6559345 -2229.9579 0 1655900 -2229.9579 -2229.9579 -0.1037604 0.010313417 -0.10944311 -0.2121515 -2229.9579 0 1656000 -2229.9579 -2229.9579 -0.077182838 -0.010386656 -0.15156985 -0.069592013 -2229.9579 0 1656100 -2229.9579 -2229.9579 -0.0075782012 -0.018832229 -0.0035812571 -0.00032111723 -2229.9579 0 1656200 -2229.9579 -2229.9579 -0.00047960619 0.0019817608 -0.0021835432 -0.0012370361 -2229.9579 0 1656300 -2229.9579 -2229.9579 8.7949257e-08 9.5241575e-08 -3.0803863e-08 1.9941006e-07 -2229.9579 0 1656400 -2229.9579 -2229.9579 -3.4151444e-07 -2.2010288e-07 -8.0032611e-07 -4.1143341e-09 -2229.9579 0 1656493 -2229.9579 -2229.9579 -1.1910299e-08 -3.0192524e-10 -1.0329897e-08 -2.5099075e-08 -2229.9579 0 Loop time of 1.93202 on 1 procs for 1064 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 = -2229.95010041 -2229.95793165 -2229.95793165 Force two-norm initial, final = 5.98582 9.15645e-11 Force max component initial, final = 4.66815 8.27245e-11 Final line search alpha, max atom move = 1 8.27245e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3744 | 1.3744 | 1.3744 | 0.0 | 71.14 Neigh | 0.29171 | 0.29171 | 0.29171 | 0.0 | 15.10 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 5.32 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.06 Other | | 0.1617 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 286 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656493 -2229.1555 -2229.1555 1186.8428 -834.56617 904.54813 3490.5465 -2229.1555 0 1656500 -2229.1845 -2229.1845 284.48433 -170.98488 547.81131 476.62656 -2229.1845 0 1656600 -2229.1976 -2229.1976 -9.6400402 35.711507 -47.527051 -17.104577 -2229.1976 0 1656700 -2229.1981 -2229.1981 -2.4814948 -17.411013 9.8823693 0.084159344 -2229.1981 0 1656800 -2229.1981 -2229.1981 14.710016 15.068847 17.098569 11.962631 -2229.1981 0 1656900 -2229.1981 -2229.1981 -0.51847316 -0.41464138 0.21281975 -1.3535979 -2229.1981 0 1657000 -2229.1981 -2229.1981 -0.18109898 -0.073286077 -0.40278031 -0.067230561 -2229.1981 0 1657100 -2229.1981 -2229.1981 -0.015052024 0.042478706 -0.063244199 -0.02439058 -2229.1981 0 1657118 -2229.1981 -2229.1981 -0.019287018 -0.056323731 0.0047987414 -0.0063360641 -2229.1981 0 Loop time of 1.88754 on 1 procs for 625 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 = -2229.15546077 -2229.1981392 -2229.1981392 Force two-norm initial, final = 12.4335 0.000252867 Force max component initial, final = 11.506 0.000185737 Final line search alpha, max atom move = 1 0.000185737 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2132 | 1.2132 | 1.2132 | 0.0 | 64.28 Neigh | 0.41434 | 0.41434 | 0.41434 | 0.0 | 21.95 Comm | 0.10231 | 0.10231 | 0.10231 | 0.0 | 5.42 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.04 Other | | 0.1568 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 321 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657118 -2228.1187 -2228.1187 1620.0966 -879.53365 957.2687 4782.5548 -2228.1187 0 1657200 -2228.1928 -2228.1928 18.532828 13.727325 13.079003 28.792156 -2228.1928 0 1657300 -2228.1942 -2228.1942 -5.9837192 -9.0056664 -1.2907536 -7.6547377 -2228.1942 0 1657400 -2228.1943 -2228.1943 0.57242022 0.50006637 0.67311782 0.54407647 -2228.1943 0 1657500 -2228.1943 -2228.1943 -0.26879512 -0.034079123 -0.568644 -0.20366224 -2228.1943 0 1657600 -2228.1943 -2228.1943 -1.0316792 0.73890556 -1.1364609 -2.6974822 -2228.1943 0 1657700 -2228.1943 -2228.1943 0.37777142 -0.12283763 0.49813752 0.75801437 -2228.1943 0 1657800 -2228.1943 -2228.1943 -0.14360208 0.18565584 -0.66255506 0.046092979 -2228.1943 0 1657893 -2228.1943 -2228.1943 -0.089982203 -0.1360525 -0.043197643 -0.090696465 -2228.1943 0 Loop time of 2.4495 on 1 procs for 775 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.11870772 -2228.19433234 -2228.19433234 Force two-norm initial, final = 16.6572 0.000661678 Force max component initial, final = 15.7685 0.000448796 Final line search alpha, max atom move = 1 0.000448796 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6243 | 1.6243 | 1.6243 | 0.0 | 66.31 Neigh | 0.56626 | 0.56626 | 0.56626 | 0.0 | 23.12 Comm | 0.067063 | 0.067063 | 0.067063 | 0.0 | 2.74 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.04 Other | | 0.1907 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 Neighbor list builds = 318 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657893 -2228.9848 -2228.9848 -1213.5405 -238.59971 70.628408 -3472.6501 -2228.9848 0 1657900 -2229.0163 -2229.0163 -158.71216 -252.40479 -263.01959 39.287888 -2229.0163 0 1658000 -2229.0313 -2229.0313 34.163695 227.53754 -174.70842 49.661964 -2229.0313 0 1658100 -2229.0316 -2229.0316 20.353384 42.136761 6.331559 12.591832 -2229.0316 0 1658200 -2229.0316 -2229.0316 1.8451989 -4.5365679 -2.9065069 12.978672 -2229.0316 0 1658300 -2229.0317 -2229.0317 -2.5945031 -3.0547032 -1.1604662 -3.5683397 -2229.0317 0 1658400 -2229.0317 -2229.0317 -0.23072141 -0.039066359 -0.26720219 -0.38589567 -2229.0317 0 1658500 -2229.0317 -2229.0317 -0.46552578 -0.38470215 -1.2398924 0.22801725 -2229.0317 0 1658600 -2229.0317 -2229.0317 0.13878761 0.36030219 -0.084135087 0.14019573 -2229.0317 0 1658676 -2229.0317 -2229.0317 -0.0041162279 -0.01386725 0.00028241109 0.0012361553 -2229.0317 0 Loop time of 2.26776 on 1 procs for 783 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 = -2228.98481329 -2229.03165304 -2229.03165304 Force two-norm initial, final = 11.7205 0.000113212 Force max component initial, final = 11.4533 4.57239e-05 Final line search alpha, max atom move = 1 4.57239e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4725 | 1.4725 | 1.4725 | 0.0 | 64.93 Neigh | 0.47287 | 0.47287 | 0.47287 | 0.0 | 20.85 Comm | 0.11812 | 0.11812 | 0.11812 | 0.0 | 5.21 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.04 Other | | 0.2031 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 Neighbor list builds = 419 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658676 -2227.9381 -2227.9381 1640.901 -936.13499 1063.0797 4795.7584 -2227.9381 0 1658700 -2228.0053 -2228.0053 -216.34126 -910.26733 111.63401 149.60956 -2228.0053 0 1658800 -2228.0144 -2228.0144 4.149804 -12.471821 -90.433405 115.35464 -2228.0144 0 1658900 -2228.0148 -2228.0148 14.977041 64.748966 -16.12667 -3.6911715 -2228.0148 0 1659000 -2228.0148 -2228.0148 1.968374 6.2911648 -7.0725827 6.6865399 -2228.0148 0 1659100 -2228.0148 -2228.0148 4.0966078 5.5711431 10.817874 -4.099194 -2228.0148 0 1659200 -2228.0148 -2228.0148 -1.1355952 0.40276951 -4.0454683 0.23591331 -2228.0148 0 1659300 -2228.0148 -2228.0148 -0.47220858 -1.1861136 -0.080282268 -0.15022987 -2228.0148 0 1659400 -2228.0148 -2228.0148 -0.056887505 0.018799544 -0.093757378 -0.095704681 -2228.0148 0 1659500 -2228.0148 -2228.0148 0.05668978 0.092505587 0.10750341 -0.029939655 -2228.0148 0 1659600 -2228.0148 -2228.0148 -0.0031202708 -0.0032723475 -0.0032773654 -0.0028110995 -2228.0148 0 1659700 -2228.0148 -2228.0148 -2.8438078e-06 -6.5456611e-08 -2.4788524e-06 -5.9871144e-06 -2228.0148 0 1659800 -2228.0148 -2228.0148 4.5543406e-07 -5.1519999e-07 -7.3212606e-07 2.6136282e-06 -2228.0148 0 1659891 -2228.0148 -2228.0148 1.6381322e-08 1.3406778e-08 1.4672886e-08 2.1064303e-08 -2228.0148 0 Loop time of 2.99788 on 1 procs for 1215 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 = -2227.9380582 -2228.01479669 -2228.01479669 Force two-norm initial, final = 16.8087 9.863e-11 Force max component initial, final = 15.8129 6.94501e-11 Final line search alpha, max atom move = 1 6.94501e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8777 | 1.8777 | 1.8777 | 0.0 | 62.63 Neigh | 0.75383 | 0.75383 | 0.75383 | 0.0 | 25.15 Comm | 0.11721 | 0.11721 | 0.11721 | 0.0 | 3.91 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.05 Other | | 0.2474 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48330 ave 48330 max 48330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48330 Ave neighs/atom = 416.638 Neighbor list builds = 429 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659891 -2226.9338 -2226.9338 1673.7367 -811.59477 949.77589 4883.029 -2226.9338 0 1659900 -2226.9861 -2226.9861 295.63607 802.78574 228.13657 -144.0141 -2226.9861 0 1660000 -2227.0095 -2227.0095 -27.336872 19.794948 -83.759717 -18.045846 -2227.0095 0 1660100 -2227.0102 -2227.0102 1.0349848 -3.6809479 7.6133694 -0.82746709 -2227.0102 0 1660200 -2227.0103 -2227.0103 -0.87429168 -0.20934837 1.063505 -3.4770317 -2227.0103 0 1660300 -2227.0103 -2227.0103 13.309837 1.713762 2.1448517 36.070896 -2227.0103 0 1660400 -2227.0103 -2227.0103 -0.57550326 -0.89382258 -1.5545808 0.72189364 -2227.0103 0 1660500 -2227.0103 -2227.0103 -0.18607844 -0.013075959 -0.14170099 -0.40345837 -2227.0103 0 1660600 -2227.0103 -2227.0103 -0.0017662871 0.010269843 -0.0092608046 -0.0063078992 -2227.0103 0 1660700 -2227.0103 -2227.0103 0.041758406 -0.05433627 0.056754041 0.12285745 -2227.0103 0 1660722 -2227.0103 -2227.0103 0.049744594 -0.025786595 0.093436848 0.081583529 -2227.0103 0 Loop time of 2.07582 on 1 procs for 831 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 = -2226.93383949 -2227.01028283 -2227.01028283 Force two-norm initial, final = 16.9388 0.000467122 Force max component initial, final = 16.1058 0.000308269 Final line search alpha, max atom move = 1 0.000308269 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4268 | 1.4268 | 1.4268 | 0.0 | 68.73 Neigh | 0.41366 | 0.41366 | 0.41366 | 0.0 | 19.93 Comm | 0.081381 | 0.081381 | 0.081381 | 0.0 | 3.92 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.05 Other | | 0.1528 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 410 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660722 -2226.0416 -2226.0416 1487.4669 -717.5308 807.28935 4372.6421 -2226.0416 0 1660800 -2226.1027 -2226.1027 -234.26625 259.66514 -447.8991 -514.5648 -2226.1027 0 1660900 -2226.1039 -2226.1039 -3.7149183 3.3167734 -19.894615 5.4330869 -2226.1039 0 1661000 -2226.1039 -2226.1039 -3.5197468 1.1495116 -4.7436345 -6.9651175 -2226.1039 0 1661100 -2226.1039 -2226.1039 -0.18755131 1.3018766 -1.0381562 -0.82637431 -2226.1039 0 1661200 -2226.1039 -2226.1039 -1.1220027 -1.4818313 -0.62076737 -1.2634093 -2226.1039 0 1661300 -2226.1039 -2226.1039 0.10555738 0.10267134 -0.41656428 0.63056509 -2226.1039 0 1661400 -2226.1039 -2226.1039 -0.091064524 -0.167463 -0.17374474 0.068014169 -2226.1039 0 1661500 -2226.1039 -2226.1039 -0.0023704058 0.014361093 -0.052595361 0.031123051 -2226.1039 0 1661600 -2226.1039 -2226.1039 -0.029845822 0.030897619 -0.023808122 -0.096626964 -2226.1039 0 1661658 -2226.1039 -2226.1039 0.048322146 0.069369764 0.020352704 0.055243968 -2226.1039 0 Loop time of 1.84002 on 1 procs for 936 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 = -2226.04160672 -2226.10392736 -2226.10392736 Force two-norm initial, final = 15.1458 0.00032131 Force max component initial, final = 14.4273 0.000228971 Final line search alpha, max atom move = 1 0.000228971 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1997 | 1.1997 | 1.1997 | 0.0 | 65.20 Neigh | 0.41172 | 0.41172 | 0.41172 | 0.0 | 22.38 Comm | 0.074497 | 0.074497 | 0.074497 | 0.0 | 4.05 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.06 Other | | 0.1528 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 374 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661658 -2225.2987 -2225.2987 1265.665 -548.42569 651.89702 3693.5236 -2225.2987 0 1661700 -2225.34 -2225.34 -30.76318 -26.816632 -41.960275 -23.512634 -2225.34 0 1661800 -2225.3429 -2225.3429 -34.525027 -85.851838 36.891443 -54.614685 -2225.3429 0 1661900 -2225.3431 -2225.3431 10.815494 2.6366121 5.1947703 24.615101 -2225.3431 0 1662000 -2225.3431 -2225.3431 -0.46387797 -0.24938589 -0.54032187 -0.60192616 -2225.3431 0 1662100 -2225.3431 -2225.3431 1.3007548 1.3044692 0.21269301 2.3851023 -2225.3431 0 1662200 -2225.3431 -2225.3431 -0.3712518 -0.26723337 -0.41124625 -0.43527577 -2225.3431 0 1662300 -2225.3431 -2225.3431 0.11448517 -0.079044381 0.24532028 0.17717961 -2225.3431 0 1662400 -2225.3431 -2225.3431 0.012307909 0.015825122 0.0031682906 0.017930314 -2225.3431 0 1662500 -2225.3431 -2225.3431 0.012679377 0.014247755 0.012887517 0.010902859 -2225.3431 0 1662600 -2225.3431 -2225.3431 0.014851452 0.010464435 0.02694924 0.0071406813 -2225.3431 0 1662700 -2225.3431 -2225.3431 0.0068495503 0.0012798305 0.013170567 0.0060982539 -2225.3431 0 1662722 -2225.3431 -2225.3431 -0.050352679 -0.043649888 -0.057374637 -0.050033511 -2225.3431 0 Loop time of 1.99652 on 1 procs for 1064 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 = -2225.29869487 -2225.3431251 -2225.3431251 Force two-norm initial, final = 12.7472 0.00029221 Force max component initial, final = 12.1903 0.000189407 Final line search alpha, max atom move = 1 0.000189407 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3744 | 1.3744 | 1.3744 | 0.0 | 68.84 Neigh | 0.34429 | 0.34429 | 0.34429 | 0.0 | 17.24 Comm | 0.079205 | 0.079205 | 0.079205 | 0.0 | 3.97 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.06 Other | | 0.1971 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 307 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662722 -2224.7249 -2224.7249 935.00925 -453.71553 464.76795 2793.9753 -2224.7249 0 1662800 -2224.751 -2224.751 -20.291045 28.950253 -74.849219 -14.97417 -2224.751 0 1662900 -2224.7517 -2224.7517 5.9234567 4.8014229 11.647494 1.3214535 -2224.7517 0 1663000 -2224.7517 -2224.7517 7.8938591 8.6092334 9.3401943 5.7321498 -2224.7517 0 1663100 -2224.7517 -2224.7517 -1.4151976 -2.7268476 1.7187152 -3.2374605 -2224.7517 0 1663200 -2224.7517 -2224.7517 -0.35262155 -0.86596777 -0.16308848 -0.028808396 -2224.7517 0 1663300 -2224.7517 -2224.7517 -0.025606335 -0.050600291 -0.010805706 -0.015413008 -2224.7517 0 1663396 -2224.7517 -2224.7517 -0.018940897 -0.026356457 -0.036547426 0.0060811916 -2224.7517 0 Loop time of 1.39932 on 1 procs for 674 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 = -2224.72486277 -2224.75173946 -2224.75173946 Force two-norm initial, final = 9.65499 0.00015622 Force max component initial, final = 9.22389 0.000120679 Final line search alpha, max atom move = 1 0.000120679 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87601 | 0.87601 | 0.87601 | 0.0 | 62.60 Neigh | 0.34768 | 0.34768 | 0.34768 | 0.0 | 24.85 Comm | 0.059915 | 0.059915 | 0.059915 | 0.0 | 4.28 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.06 Other | | 0.1147 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 316 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663396 -2224.3285 -2224.3285 635.59906 -335.41301 323.24718 1918.963 -2224.3285 0 1663400 -2224.3301 -2224.3301 -924.73945 -1515.7836 -1573.0989 314.66413 -2224.3301 0 1663500 -2224.3413 -2224.3413 13.662892 1.8175822 24.892694 14.2784 -2224.3413 0 1663600 -2224.3414 -2224.3414 -8.3928326 -23.125264 14.674194 -16.727428 -2224.3414 0 1663700 -2224.3414 -2224.3414 0.15121428 0.1363225 0.1350326 0.18228774 -2224.3414 0 1663800 -2224.3414 -2224.3414 -0.18639147 -0.1418275 0.92867728 -1.3460242 -2224.3414 0 1663900 -2224.3414 -2224.3414 -0.036456713 0.018460756 -0.0069433526 -0.12088754 -2224.3414 0 1664000 -2224.3414 -2224.3414 -0.040268222 -0.060107636 -0.069399779 0.0087027483 -2224.3414 0 1664043 -2224.3414 -2224.3414 0.080840815 0.01444068 0.015335929 0.21274584 -2224.3414 0 Loop time of 1.33321 on 1 procs for 647 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 = -2224.32853987 -2224.34136565 -2224.34136565 Force two-norm initial, final = 6.64814 0.000726842 Force max component initial, final = 6.33652 0.000702491 Final line search alpha, max atom move = 1 0.000702491 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82902 | 0.82902 | 0.82902 | 0.0 | 62.18 Neigh | 0.3419 | 0.3419 | 0.3419 | 0.0 | 25.65 Comm | 0.054552 | 0.054552 | 0.054552 | 0.0 | 4.09 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.06 Other | | 0.1068 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 283 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664043 -2224.1126 -2224.1126 370.64304 -156.73795 176.98562 1091.6814 -2224.1126 0 1664100 -2224.1164 -2224.1164 18.156357 -28.930813 99.764036 -16.36415 -2224.1164 0 1664200 -2224.1166 -2224.1166 13.64581 -3.4858115 15.847431 28.575809 -2224.1166 0 1664300 -2224.1166 -2224.1166 0.12216291 0.10411846 0.10019171 0.16217857 -2224.1166 0 1664400 -2224.1166 -2224.1166 0.22996609 0.21738579 0.49083248 -0.01831999 -2224.1166 0 1664500 -2224.1166 -2224.1166 -0.48079886 -0.32401414 -0.77103226 -0.34735017 -2224.1166 0 1664600 -2224.1166 -2224.1166 0.10430943 0.028185464 0.12838253 0.15636031 -2224.1166 0 1664700 -2224.1166 -2224.1166 -0.0096894259 -0.19247533 0.011588051 0.151819 -2224.1166 0 1664800 -2224.1166 -2224.1166 0.082622101 0.12059017 0.17307184 -0.045795707 -2224.1166 0 1664900 -2224.1166 -2224.1166 -0.13415063 -0.13140132 -0.20736708 -0.063683477 -2224.1166 0 1665000 -2224.1166 -2224.1166 0.0031503183 0.0042359232 0.0023731698 0.0028418619 -2224.1166 0 1665100 -2224.1166 -2224.1166 0.00079154193 0.00053696428 0.0010281809 0.00080948059 -2224.1166 0 1665200 -2224.1166 -2224.1166 3.2577205e-07 -1.528617e-06 6.5132677e-07 1.8546064e-06 -2224.1166 0 1665300 -2224.1166 -2224.1166 -9.9506317e-07 -1.611049e-06 -9.7989142e-07 -3.9424906e-07 -2224.1166 0 1665371 -2224.1166 -2224.1166 1.750992e-08 2.1789662e-08 4.4925318e-09 2.6247566e-08 -2224.1166 0 Loop time of 2.81104 on 1 procs for 1328 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.11261625 -2224.1166141 -2224.1166141 Force two-norm initial, final = 3.75666 1.48817e-10 Force max component initial, final = 3.60531 8.6683e-11 Final line search alpha, max atom move = 1 8.6683e-11 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1589 | 2.1589 | 2.1589 | 0.0 | 76.80 Neigh | 0.26702 | 0.26702 | 0.26702 | 0.0 | 9.50 Comm | 0.096865 | 0.096865 | 0.096865 | 0.0 | 3.45 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Modify | 0.0016372 | 0.0016372 | 0.0016372 | 0.0 | 0.06 Other | | 0.2863 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 198 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665371 -2224.0771 -2224.0771 65.292038 -29.99258 31.460672 194.40802 -2224.0771 0 1665400 -2224.0772 -2224.0772 2.0178505 3.7553344 30.968458 -28.670241 -2224.0772 0 1665500 -2224.0772 -2224.0772 0.298395 0.57675146 1.0295805 -0.71114694 -2224.0772 0 1665600 -2224.0772 -2224.0772 -0.070339076 0.28627542 -0.05919061 -0.43810204 -2224.0772 0 1665700 -2224.0772 -2224.0772 -0.27910322 0.059159746 -0.12257673 -0.77389268 -2224.0772 0 1665800 -2224.0772 -2224.0772 0.098567798 0.087945481 0.21485701 -0.007099097 -2224.0772 0 1665900 -2224.0772 -2224.0772 0.017031663 -0.012058954 0.050110809 0.013043136 -2224.0772 0 1666000 -2224.0772 -2224.0772 0.018680442 0.077224456 -0.048406029 0.027222899 -2224.0772 0 1666100 -2224.0772 -2224.0772 0.0008416768 -0.049571906 0.040470386 0.011626551 -2224.0772 0 1666200 -2224.0772 -2224.0772 -0.0077337459 0.015411596 -0.024579919 -0.014032914 -2224.0772 0 1666300 -2224.0772 -2224.0772 0.00058076933 -0.0010812114 -0.0022287965 0.0050523159 -2224.0772 0 1666400 -2224.0772 -2224.0772 0.0028191368 0.00054245907 8.942022e-05 0.0078255312 -2224.0772 0 1666500 -2224.0772 -2224.0772 -0.0028915267 -0.0041397322 -0.0034052997 -0.0011295482 -2224.0772 0 1666568 -2224.0772 -2224.0772 -4.0832687e-05 0.00043554814 -0.000480872 -7.7174204e-05 -2224.0772 0 Loop time of 3.18578 on 1 procs for 1197 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 = -2224.07710424 -2224.07723591 -2224.07723591 Force two-norm initial, final = 0.670357 2.16171e-06 Force max component initial, final = 0.642092 1.58825e-06 Final line search alpha, max atom move = 1 1.58825e-06 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5456 | 2.5456 | 2.5456 | 0.0 | 79.91 Neigh | 0.21657 | 0.21657 | 0.21657 | 0.0 | 6.80 Comm | 0.13194 | 0.13194 | 0.13194 | 0.0 | 4.14 Output | 0.015959 | 0.015959 | 0.015959 | 0.0 | 0.50 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.04 Other | | 0.2744 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666568 -2224.2218 -2224.2218 -238.56369 98.081502 -114.43461 -699.33797 -2224.2218 0 1666600 -2224.2233 -2224.2233 8.9509537 -4.1809979 15.382855 15.651004 -2224.2233 0 1666700 -2224.2234 -2224.2234 0.28291327 2.9775428 3.2657195 -5.3945225 -2224.2234 0 1666800 -2224.2234 -2224.2234 -0.2965974 0.11271966 -0.55525228 -0.44725957 -2224.2234 0 1666900 -2224.2234 -2224.2234 -1.0668557 -1.3433688 0.042274549 -1.8994728 -2224.2234 0 1667000 -2224.2234 -2224.2234 0.0030183243 0.083453053 -0.03893445 -0.03546363 -2224.2234 0 1667100 -2224.2234 -2224.2234 -0.0024592571 -0.0028445537 -0.0013062776 -0.0032269399 -2224.2234 0 1667200 -2224.2234 -2224.2234 -3.931513e-05 0.00016632688 -0.00013025104 -0.00015402123 -2224.2234 0 1667300 -2224.2234 -2224.2234 -3.0222556e-05 -2.5319636e-05 -3.6968066e-05 -2.8379967e-05 -2224.2234 0 1667324 -2224.2234 -2224.2234 -2.0642108e-05 -1.9174115e-05 -2.0304323e-05 -2.2447885e-05 -2224.2234 0 Loop time of 1.26394 on 1 procs for 756 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 = -2224.22182283 -2224.22344191 -2224.22344191 Force two-norm initial, final = 2.40336 1.19288e-07 Force max component initial, final = 2.30981 7.41424e-08 Final line search alpha, max atom move = 1 7.41424e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90696 | 0.90696 | 0.90696 | 0.0 | 71.76 Neigh | 0.19269 | 0.19269 | 0.19269 | 0.0 | 15.25 Comm | 0.050704 | 0.050704 | 0.050704 | 0.0 | 4.01 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.07 Other | | 0.1125 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 188 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667324 -2224.547 -2224.547 -472.83277 274.60221 -238.51228 -1454.5882 -2224.547 0 1667400 -2224.5547 -2224.5547 14.580415 16.402039 14.939539 12.399667 -2224.5547 0 1667500 -2224.5549 -2224.5549 -19.850188 -18.919647 -15.604495 -25.026421 -2224.5549 0 1667600 -2224.5549 -2224.5549 0.33904923 0.15098285 0.7970401 0.069124727 -2224.5549 0 1667700 -2224.5549 -2224.5549 -0.85591903 -0.46527113 0.26601314 -2.3684991 -2224.5549 0 1667800 -2224.5549 -2224.5549 -0.01115967 -0.00020790867 0.037736707 -0.071007808 -2224.5549 0 1667900 -2224.5549 -2224.5549 -0.0045238121 -0.0076954422 0.0061877706 -0.012063765 -2224.5549 0 1668000 -2224.5549 -2224.5549 0.0011532181 -0.0023901117 0.0017390569 0.0041107089 -2224.5549 0 1668100 -2224.5549 -2224.5549 2.4306246e-05 -5.7090096e-06 3.4480077e-05 4.4147669e-05 -2224.5549 0 1668109 -2224.5549 -2224.5549 -5.4725154e-05 -0.00034742045 0.00018268791 5.5708002e-07 -2224.5549 0 Loop time of 1.43246 on 1 procs for 785 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 = -2224.54698048 -2224.55490671 -2224.55490671 Force two-norm initial, final = 5.04836 1.29842e-06 Force max component initial, final = 4.80403 1.14726e-06 Final line search alpha, max atom move = 1 1.14726e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95308 | 0.95308 | 0.95308 | 0.0 | 66.53 Neigh | 0.29841 | 0.29841 | 0.29841 | 0.0 | 20.83 Comm | 0.059705 | 0.059705 | 0.059705 | 0.0 | 4.17 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.07 Other | | 0.1201 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 294 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668109 -2225.0503 -2225.0503 -774.91883 337.94561 -367.24164 -2295.4605 -2225.0503 0 1668200 -2225.0692 -2225.0692 -9.1030799 62.439067 -50.256623 -39.491684 -2225.0692 0 1668300 -2225.0695 -2225.0695 2.1097804 1.9620234 3.667794 0.69952399 -2225.0695 0 1668400 -2225.0695 -2225.0695 0.38429293 0.29094955 0.4553969 0.40653233 -2225.0695 0 1668500 -2225.0695 -2225.0695 0.094136314 1.7341951 -1.2600531 -0.19173304 -2225.0695 0 1668600 -2225.0695 -2225.0695 -0.05444894 -0.42432028 0.27642818 -0.015454725 -2225.0695 0 1668700 -2225.0695 -2225.0695 0.39118014 -0.077499762 0.7488088 0.50223139 -2225.0695 0 1668800 -2225.0695 -2225.0695 0.003783978 -0.0091364931 0.013177963 0.0073104643 -2225.0695 0 1668900 -2225.0695 -2225.0695 0.00017951271 0.00014708752 -0.00073995297 0.0011314036 -2225.0695 0 1669000 -2225.0695 -2225.0695 -2.2760687e-05 -8.5567202e-06 -2.4913388e-05 -3.4811951e-05 -2225.0695 0 1669053 -2225.0695 -2225.0695 7.8046335e-07 -8.8113829e-07 -1.4689538e-05 1.7912066e-05 -2225.0695 0 Loop time of 1.68082 on 1 procs for 944 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.05031432 -2225.06951422 -2225.06951422 Force two-norm initial, final = 7.90246 7.76052e-08 Force max component initial, final = 7.5803 5.91517e-08 Final line search alpha, max atom move = 1 5.91517e-08 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1473 | 1.1473 | 1.1473 | 0.0 | 68.26 Neigh | 0.3211 | 0.3211 | 0.3211 | 0.0 | 19.10 Comm | 0.068958 | 0.068958 | 0.068958 | 0.0 | 4.10 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.06 Other | | 0.1422 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 Neighbor list builds = 328 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669053 -2225.7257 -2225.7257 -1017.3624 474.05219 -495.35003 -3030.7893 -2225.7257 0 1669100 -2225.7578 -2225.7578 -482.26016 -437.75471 -162.34049 -846.68528 -2225.7578 0 1669200 -2225.7596 -2225.7596 -3.1338429 -0.17162944 -8.6438679 -0.58603137 -2225.7596 0 1669300 -2225.7597 -2225.7597 -3.7431205 1.7859807 -7.2231376 -5.7922047 -2225.7597 0 1669400 -2225.7597 -2225.7597 1.3421803 2.1883318 -1.0015027 2.8397117 -2225.7597 0 1669500 -2225.7597 -2225.7597 -0.30724234 -0.36586908 -0.3584728 -0.19738514 -2225.7597 0 1669600 -2225.7597 -2225.7597 -0.26314896 0.20296285 -0.3718136 -0.62059614 -2225.7597 0 1669700 -2225.7597 -2225.7597 -0.14284458 0.067346154 -0.056980587 -0.43889931 -2225.7597 0 1669800 -2225.7597 -2225.7597 0.0022223228 -0.050016109 0.0034976487 0.053185428 -2225.7597 0 1669900 -2225.7597 -2225.7597 0.018748617 0.018384561 0.036505795 0.001355496 -2225.7597 0 1670000 -2225.7597 -2225.7597 0.0081763017 0.0063007258 0.0031162687 0.015111911 -2225.7597 0 1670100 -2225.7597 -2225.7597 0.01685427 0.020022291 0.019557797 0.010982722 -2225.7597 0 1670200 -2225.7597 -2225.7597 0.006124331 0.015259047 0.010240189 -0.0071262425 -2225.7597 0 1670247 -2225.7597 -2225.7597 -0.011360354 0.013091639 -0.014384444 -0.032788258 -2225.7597 0 Loop time of 2.40487 on 1 procs for 1194 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 = -2225.72573429 -2225.75967507 -2225.75967507 Force two-norm initial, final = 10.4509 0.000128555 Force max component initial, final = 10.0067 0.000108259 Final line search alpha, max atom move = 1 0.000108259 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7016 | 1.7016 | 1.7016 | 0.0 | 70.76 Neigh | 0.35019 | 0.35019 | 0.35019 | 0.0 | 14.56 Comm | 0.095086 | 0.095086 | 0.095086 | 0.0 | 3.95 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.06 Other | | 0.2563 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 332 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670247 -2226.5575 -2226.5575 -1246.7389 565.07064 -648.41014 -3656.8773 -2226.5575 0 1670300 -2226.6054 -2226.6054 -93.146709 58.104823 -142.20391 -195.34104 -2226.6054 0 1670400 -2226.6078 -2226.6078 5.1848436 27.188487 -15.107248 3.473291 -2226.6078 0 1670500 -2226.6079 -2226.6079 -0.79255483 3.154446 -0.24981847 -5.282292 -2226.6079 0 1670600 -2226.6079 -2226.6079 0.31228443 0.66626243 0.025957596 0.24463325 -2226.6079 0 1670700 -2226.6079 -2226.6079 -1.7295136 -1.0591661 -2.2493444 -1.8800304 -2226.6079 0 1670800 -2226.6079 -2226.6079 0.28575207 0.87679382 0.1713725 -0.19091011 -2226.6079 0 1670900 -2226.6079 -2226.6079 -0.03783464 0.00058666703 -0.048269747 -0.06582084 -2226.6079 0 1671000 -2226.6079 -2226.6079 0.012319433 0.0093860314 0.014120462 0.013451806 -2226.6079 0 1671032 -2226.6079 -2226.6079 -0.005618703 -0.0071667619 -0.0060487853 -0.0036405619 -2226.6079 0 Loop time of 1.49068 on 1 procs for 785 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 = -2226.55753398 -2226.60793867 -2226.60793867 Force two-norm initial, final = 12.6332 3.87995e-05 Force max component initial, final = 12.071 2.36481e-05 Final line search alpha, max atom move = 1 2.36481e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95152 | 0.95152 | 0.95152 | 0.0 | 63.83 Neigh | 0.34243 | 0.34243 | 0.34243 | 0.0 | 22.97 Comm | 0.062752 | 0.062752 | 0.062752 | 0.0 | 4.21 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.06 Other | | 0.133 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 338 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671032 -2227.5139 -2227.5139 -1412.82 664.94925 -780.27521 -4123.134 -2227.5139 0 1671100 -2227.5761 -2227.5761 -218.22247 -531.38479 -60.607867 -62.674747 -2227.5761 0 1671200 -2227.5786 -2227.5786 -9.5946831 85.813794 -12.287119 -102.31072 -2227.5786 0 1671300 -2227.5791 -2227.5791 -2.1936343 1.4157297 -6.2650617 -1.7315707 -2227.5791 0 1671400 -2227.5791 -2227.5791 1.198573 7.960579 -5.3304427 0.96558269 -2227.5791 0 1671500 -2227.5791 -2227.5791 -0.95389729 -2.1980703 -0.08685852 -0.57676305 -2227.5791 0 1671579 -2227.5791 -2227.5791 0.035496408 0.084890123 0.060049052 -0.038449953 -2227.5791 0 Loop time of 1.33042 on 1 procs for 547 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 = -2227.51388925 -2227.57909079 -2227.57909079 Force two-norm initial, final = 14.2838 0.000588116 Force max component initial, final = 13.606 0.00028001 Final line search alpha, max atom move = 1 0.00028001 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69464 | 0.69464 | 0.69464 | 0.0 | 52.21 Neigh | 0.4742 | 0.4742 | 0.4742 | 0.0 | 35.64 Comm | 0.067209 | 0.067209 | 0.067209 | 0.0 | 5.05 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.05 Other | | 0.09363 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 429 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671579 -2228.5361 -2228.5361 -1451.8501 783.83216 -872.54993 -4266.8327 -2228.5361 0 1671600 -2228.5964 -2228.5964 -550.83754 -1847.8285 -850.30146 1045.6173 -2228.5964 0 1671700 -2228.6072 -2228.6072 19.500487 1.7226902 38.994849 17.78392 -2228.6072 0 1671800 -2228.6076 -2228.6076 9.02384 13.289313 12.123811 1.6583958 -2228.6076 0 1671900 -2228.6076 -2228.6076 9.8937482 21.951614 12.911102 -5.1814719 -2228.6076 0 1672000 -2228.6076 -2228.6076 -6.8875081 -2.8879687 -3.2158123 -14.558743 -2228.6076 0 1672100 -2228.6076 -2228.6076 0.19455 0.18840392 1.4072806 -1.0120345 -2228.6076 0 1672200 -2228.6076 -2228.6076 -0.23187581 -0.706766 -0.14845063 0.15958922 -2228.6076 0 1672300 -2228.6076 -2228.6076 0.020786705 -0.0012905661 0.016266701 0.047383979 -2228.6076 0 1672400 -2228.6076 -2228.6076 -0.018609696 -0.011906607 -0.023183449 -0.020739031 -2228.6076 0 1672404 -2228.6076 -2228.6076 0.0038691877 0.0051155458 0.0030576917 0.0034343256 -2228.6076 0 Loop time of 2.18838 on 1 procs for 825 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 = -2228.53608881 -2228.60763026 -2228.60763026 Force two-norm initial, final = 14.8763 2.53918e-05 Force max component initial, final = 14.0755 1.68673e-05 Final line search alpha, max atom move = 1 1.68673e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.191 | 1.191 | 1.191 | 0.0 | 54.42 Neigh | 0.73869 | 0.73869 | 0.73869 | 0.0 | 33.76 Comm | 0.066779 | 0.066779 | 0.066779 | 0.0 | 3.05 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.05 Other | | 0.1908 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 376 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672404 -2229.5141 -2229.5141 -1363.5817 851.74337 -951.06881 -3991.4195 -2229.5141 0 1672500 -2229.5763 -2229.5763 -113.19209 -298.28726 -228.82699 187.53799 -2229.5763 0 1672600 -2229.5775 -2229.5775 7.6528418 -11.725595 26.416122 8.2679978 -2229.5775 0 1672700 -2229.5776 -2229.5776 1.198271 0.14256945 2.8543174 0.59792629 -2229.5776 0 1672800 -2229.5776 -2229.5776 1.5757673 0.35730996 2.7429697 1.6270224 -2229.5776 0 1672900 -2229.5776 -2229.5776 -0.10229354 -0.34871595 0.099918974 -0.05808363 -2229.5776 0 1673000 -2229.5776 -2229.5776 -0.052554042 -0.13123873 -0.012079024 -0.014344369 -2229.5776 0 1673100 -2229.5776 -2229.5776 -0.062607395 -0.050317621 -0.0075717306 -0.12993283 -2229.5776 0 1673200 -2229.5776 -2229.5776 0.0072963331 0.014768618 -0.012842662 0.019963044 -2229.5776 0 1673300 -2229.5776 -2229.5776 0.020135631 0.046313923 -0.0015273768 0.015620346 -2229.5776 0 1673355 -2229.5776 -2229.5776 -0.0286526 -0.072837219 -0.015399286 0.0022787057 -2229.5776 0 Loop time of 2.04675 on 1 procs for 951 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 = -2229.51406621 -2229.57759785 -2229.57759785 Force two-norm initial, final = 14.0822 0.000248687 Force max component initial, final = 13.1626 0.000240083 Final line search alpha, max atom move = 1 0.000240083 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2741 | 1.2741 | 1.2741 | 0.0 | 62.25 Neigh | 0.51226 | 0.51226 | 0.51226 | 0.0 | 25.03 Comm | 0.089829 | 0.089829 | 0.089829 | 0.0 | 4.39 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.05 Other | | 0.1693 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48482 ave 48482 max 48482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48482 Ave neighs/atom = 417.948 Neighbor list builds = 404 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673355 -2230.2842 -2230.2842 -1052.897 892.22554 -965.93541 -3084.981 -2230.2842 0 1673400 -2230.3198 -2230.3198 -92.387513 135.46308 -299.09499 -113.53063 -2230.3198 0 1673500 -2230.322 -2230.322 32.872443 46.26287 54.090173 -1.7357126 -2230.322 0 1673600 -2230.3223 -2230.3223 0.80272822 4.5924634 2.7029177 -4.8871964 -2230.3223 0 1673700 -2230.3223 -2230.3223 -3.1232774 -1.8173728 -5.8204656 -1.7319939 -2230.3223 0 1673800 -2230.3223 -2230.3223 1.062782 1.9458436 0.74686175 0.49564072 -2230.3223 0 1673900 -2230.3223 -2230.3223 -0.65748547 -2.0379486 0.029261687 0.036230551 -2230.3223 0 1674000 -2230.3223 -2230.3223 -1.0073283 -2.1667445 -1.1977054 0.34246485 -2230.3223 0 1674098 -2230.3223 -2230.3223 0.0042171899 0.013418593 0.028962731 -0.029729754 -2230.3223 0 Loop time of 1.94659 on 1 procs for 743 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 = -2230.28423714 -2230.32230059 -2230.32230059 Force two-norm initial, final = 11.2555 0.000411942 Force max component initial, final = 10.1703 9.80168e-05 Final line search alpha, max atom move = 1 9.80168e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1243 | 1.1243 | 1.1243 | 0.0 | 57.76 Neigh | 0.55874 | 0.55874 | 0.55874 | 0.0 | 28.70 Comm | 0.10214 | 0.10214 | 0.10214 | 0.0 | 5.25 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.04 Other | | 0.1604 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 418 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674098 -2230.6383 -2230.6383 -455.34208 912.1473 -882.88008 -1395.2935 -2230.6383 0 1674100 -2230.6391 -2230.6391 -147.89406 -165.30277 -197.107 -81.272401 -2230.6391 0 1674200 -2230.6462 -2230.6462 -6.7028304 -4.9753949 -4.2572621 -10.875834 -2230.6462 0 1674300 -2230.6463 -2230.6463 -1.2123384 -11.368012 11.31208 -3.5810833 -2230.6463 0 1674400 -2230.6463 -2230.6463 4.3133561 2.036449 5.4357653 5.467854 -2230.6463 0 1674500 -2230.6463 -2230.6463 -0.29560139 -0.54567949 0.51186153 -0.8529862 -2230.6463 0 1674600 -2230.6463 -2230.6463 0.76369696 1.0566541 0.38009023 0.85434651 -2230.6463 0 1674700 -2230.6463 -2230.6463 -0.060415347 -0.19381725 0.0024052447 0.010165959 -2230.6463 0 1674800 -2230.6463 -2230.6463 -0.012770072 -0.013805698 -0.012302132 -0.012202385 -2230.6463 0 1674900 -2230.6463 -2230.6463 0.0028842867 0.0028310128 0.0017337587 0.0040880888 -2230.6463 0 1675000 -2230.6463 -2230.6463 0.0012826854 -0.0055959792 0.0061061387 0.0033378967 -2230.6463 0 1675100 -2230.6463 -2230.6463 0.00019124448 0.00024143897 0.00053529164 -0.00020299717 -2230.6463 0 1675200 -2230.6463 -2230.6463 1.8788457e-05 -0.00042535655 0.00046249315 1.9228775e-05 -2230.6463 0 1675293 -2230.6463 -2230.6463 4.4048403e-08 4.666367e-08 5.3945461e-08 3.1536078e-08 -2230.6463 0 Loop time of 2.15427 on 1 procs for 1195 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 = -2230.63831083 -2230.64632417 -2230.64632417 Force two-norm initial, final = 6.29147 3.72112e-10 Force max component initial, final = 4.59886 1.77809e-10 Final line search alpha, max atom move = 1 1.77809e-10 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5271 | 1.5271 | 1.5271 | 0.0 | 70.89 Neigh | 0.3605 | 0.3605 | 0.3605 | 0.0 | 16.73 Comm | 0.080857 | 0.080857 | 0.080857 | 0.0 | 3.75 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.06 Other | | 0.1842 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48562 ave 48562 max 48562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48562 Ave neighs/atom = 418.638 Neighbor list builds = 300 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675293 -2230.4014 -2230.4014 368.31227 840.28652 -721.22804 985.87833 -2230.4014 0 1675300 -2230.4041 -2230.4041 -14.780183 -16.516415 -12.680884 -15.14325 -2230.4041 0 1675400 -2230.4052 -2230.4052 9.8897009 -7.376045 -6.6316469 43.676795 -2230.4052 0 1675500 -2230.4052 -2230.4052 1.2307273 2.9398711 -0.043759634 0.79607028 -2230.4052 0 1675600 -2230.4052 -2230.4052 0.020013144 -0.3081725 0.092639193 0.27557274 -2230.4052 0 1675700 -2230.4052 -2230.4052 0.021205794 0.14144995 -0.054765001 -0.023067565 -2230.4052 0 1675800 -2230.4052 -2230.4052 0.037373337 0.14887229 -0.06662908 0.029876801 -2230.4052 0 1675900 -2230.4052 -2230.4052 -0.030615385 -0.080954134 0.036134692 -0.047026712 -2230.4052 0 1676000 -2230.4052 -2230.4052 0.033023781 0.10082756 -0.091422413 0.089666193 -2230.4052 0 1676099 -2230.4052 -2230.4052 0.00060021414 0.0022091313 0.0010950623 -0.0015035512 -2230.4052 0 Loop time of 1.41776 on 1 procs for 806 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 = -2230.40136716 -2230.40519129 -2230.40519129 Force two-norm initial, final = 4.93386 1.00687e-05 Force max component initial, final = 3.24913 7.28044e-06 Final line search alpha, max atom move = 1 7.28044e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.067 | 1.067 | 1.067 | 0.0 | 75.26 Neigh | 0.17643 | 0.17643 | 0.17643 | 0.0 | 12.44 Comm | 0.052027 | 0.052027 | 0.052027 | 0.0 | 3.67 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.06 Other | | 0.1212 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48562 ave 48562 max 48562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48562 Ave neighs/atom = 418.638 Neighbor list builds = 174 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676099 -2229.5468 -2229.5468 1304.7646 707.18301 -446.39168 3653.5026 -2229.5468 0 1676100 -2229.5489 -2229.5489 -750.30938 -752.8932 -1097.7255 -400.30942 -2229.5489 0 1676200 -2229.5924 -2229.5924 -3.5055557 13.188896 -11.31075 -12.394813 -2229.5924 0 1676300 -2229.5931 -2229.5931 -12.293487 -29.200133 2.1421718 -9.8224999 -2229.5931 0 1676400 -2229.5931 -2229.5931 -42.546267 -24.029514 -61.657777 -41.95151 -2229.5931 0 1676500 -2229.5931 -2229.5931 -1.3576575 -9.0802251 -1.0735582 6.0808109 -2229.5931 0 1676600 -2229.5931 -2229.5931 0.36271082 -0.75567474 0.70000453 1.1438027 -2229.5931 0 1676700 -2229.5931 -2229.5931 0.14479711 0.26924979 0.13087764 0.034263895 -2229.5931 0 1676800 -2229.5931 -2229.5931 0.06801825 0.042043638 -0.052344304 0.21435542 -2229.5931 0 1676900 -2229.5931 -2229.5931 -0.035867943 -0.012128301 -0.037846067 -0.057629463 -2229.5931 0 1677000 -2229.5931 -2229.5931 -0.0058187104 -0.0067754122 -0.00012054085 -0.010560178 -2229.5931 0 1677100 -2229.5931 -2229.5931 -0.00019346995 -0.00054950685 0.0001782477 -0.00020915069 -2229.5931 0 1677200 -2229.5931 -2229.5931 1.7122494e-05 1.8235568e-05 1.6143037e-05 1.6988879e-05 -2229.5931 0 1677238 -2229.5931 -2229.5931 1.8860237e-08 4.5160856e-09 2.2377324e-08 2.9687303e-08 -2229.5931 0 Loop time of 2.79954 on 1 procs for 1139 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 = -2229.54679566 -2229.59309869 -2229.59309869 Force two-norm initial, final = 12.6045 1.90544e-10 Force max component initial, final = 12.0416 9.7841e-11 Final line search alpha, max atom move = 1 9.7841e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.792 | 1.792 | 1.792 | 0.0 | 64.01 Neigh | 0.59138 | 0.59138 | 0.59138 | 0.0 | 21.12 Comm | 0.17365 | 0.17365 | 0.17365 | 0.0 | 6.20 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.04 Other | | 0.241 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 324 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677238 -2228.2348 -2228.2348 2036.1164 446.7211 -204.93512 5866.5633 -2228.2348 0 1677300 -2228.3438 -2228.3438 -181.55201 -843.84142 156.0819 143.10348 -2228.3438 0 1677400 -2228.3486 -2228.3486 3.7829882 5.3930008 0.3082401 5.6477237 -2228.3486 0 1677500 -2228.3486 -2228.3486 -22.994679 -27.821796 -17.041734 -24.120508 -2228.3486 0 1677600 -2228.3487 -2228.3487 -1.6824531 6.5838399 -3.5824164 -8.0487829 -2228.3487 0 1677700 -2228.3487 -2228.3487 0.061554873 0.041594951 0.082823031 0.060246638 -2228.3487 0 1677800 -2228.3487 -2228.3487 -0.030014879 0.025201824 -0.15656513 0.041318672 -2228.3487 0 1677900 -2228.3487 -2228.3487 -0.0031670744 -0.0065938023 0.002819971 -0.0057273919 -2228.3487 0 1678000 -2228.3487 -2228.3487 1.1234892e-06 -2.3303685e-05 3.0203874e-05 -3.5297221e-06 -2228.3487 0 1678097 -2228.3487 -2228.3487 1.7779601e-06 -8.9899696e-07 -4.4748521e-06 1.0707729e-05 -2228.3487 0 Loop time of 1.82394 on 1 procs for 859 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 = -2228.23475431 -2228.34866729 -2228.34866729 Force two-norm initial, final = 19.8192 3.84538e-08 Force max component initial, final = 19.3405 3.52975e-08 Final line search alpha, max atom move = 1 3.52975e-08 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1576 | 1.1576 | 1.1576 | 0.0 | 63.47 Neigh | 0.45567 | 0.45567 | 0.45567 | 0.0 | 24.98 Comm | 0.071928 | 0.071928 | 0.071928 | 0.0 | 3.94 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.05 Other | | 0.1376 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48442 ave 48442 max 48442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48442 Ave neighs/atom = 417.603 Neighbor list builds = 368 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678097 -2226.7083 -2226.7083 2451.9341 133.41698 -10.597563 7232.9829 -2226.7083 0 1678100 -2226.7205 -2226.7205 1713.1909 1036.6059 899.58918 3203.3774 -2226.7205 0 1678200 -2226.8728 -2226.8728 -80.303004 -173.70125 101.86347 -169.07123 -2226.8728 0 1678300 -2226.8744 -2226.8744 -6.8732029 0.254961 -12.017619 -8.8569502 -2226.8744 0 1678400 -2226.8745 -2226.8745 1.3749712 1.4734908 -9.0769664 11.728389 -2226.8745 0 1678500 -2226.8745 -2226.8745 -0.36765598 -0.12709095 2.1965027 -3.1723797 -2226.8745 0 1678600 -2226.8745 -2226.8745 -1.1952181 -2.1678819 -0.30366645 -1.114106 -2226.8745 0 1678700 -2226.8745 -2226.8745 -0.93422276 -1.3770175 -0.62348671 -0.80216407 -2226.8745 0 1678800 -2226.8745 -2226.8745 -0.13549737 0.021833614 -0.26492023 -0.16340549 -2226.8745 0 1678836 -2226.8745 -2226.8745 -0.035302113 0.029753858 0.01361892 -0.14927912 -2226.8745 0 Loop time of 2.39969 on 1 procs for 739 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 = -2226.7083254 -2226.87447178 -2226.87447178 Force two-norm initial, final = 24.3582 0.00073268 Force max component initial, final = 23.8546 0.000492287 Final line search alpha, max atom move = 1 0.000492287 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4178 | 1.4178 | 1.4178 | 0.0 | 59.08 Neigh | 0.70288 | 0.70288 | 0.70288 | 0.0 | 29.29 Comm | 0.10328 | 0.10328 | 0.10328 | 0.0 | 4.30 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.04 Other | | 0.1746 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 436 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678836 -2225.1652 -2225.1652 2592.9993 -102.68415 120.48774 7761.1944 -2225.1652 0 1678900 -2225.342 -2225.342 56.201999 1071.4336 -544.06123 -358.76635 -2225.342 0 1679000 -2225.3496 -2225.3496 -12.865475 -59.735477 -25.68938 46.828432 -2225.3496 0 1679100 -2225.35 -2225.35 3.3925903 5.7960033 1.1237092 3.2580584 -2225.35 0 1679200 -2225.35 -2225.35 -5.1020841 -3.8481754 -8.8830869 -2.57499 -2225.35 0 1679300 -2225.35 -2225.35 -2.6716711 -10.761258 2.4854838 0.26076122 -2225.35 0 1679400 -2225.35 -2225.35 -0.097372599 0.965233 -0.050841169 -1.2065096 -2225.35 0 1679500 -2225.35 -2225.35 0.16946734 -0.63628905 1.4658654 -0.32117437 -2225.35 0 1679547 -2225.35 -2225.35 -0.0003445644 -0.0053366411 0.0085939696 -0.0042910217 -2225.35 0 Loop time of 1.761 on 1 procs for 711 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 = -2225.16521163 -2225.35003715 -2225.35003715 Force two-norm initial, final = 26.1336 0.000103494 Force max component initial, final = 25.609 2.837e-05 Final line search alpha, max atom move = 1 2.837e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.006 | 1.006 | 1.006 | 0.0 | 57.13 Neigh | 0.51862 | 0.51862 | 0.51862 | 0.0 | 29.45 Comm | 0.091363 | 0.091363 | 0.091363 | 0.0 | 5.19 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.05 Other | | 0.1439 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 417 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679547 -2223.7199 -2223.7199 2511.979 -250.60614 177.851 7608.6923 -2223.7199 0 1679600 -2223.8847 -2223.8847 -30.928633 57.954416 -293.94495 143.20464 -2223.8847 0 1679700 -2223.894 -2223.894 -1.1270318 -13.489544 22.012365 -11.903916 -2223.894 0 1679800 -2223.8942 -2223.8942 -5.6521711 -7.5316224 -4.6111251 -4.8137657 -2223.8942 0 1679900 -2223.8942 -2223.8942 -0.35335643 -0.085466426 -0.44579385 -0.52880901 -2223.8942 0 1680000 -2223.8942 -2223.8942 1.8392433 0.40146403 2.4471576 2.6691081 -2223.8942 0 1680100 -2223.8942 -2223.8942 0.51419892 0.62319541 0.4848595 0.43454185 -2223.8942 0 1680200 -2223.8942 -2223.8942 -0.011811156 0.11380384 -0.09089488 -0.058342424 -2223.8942 0 1680300 -2223.8942 -2223.8942 -0.12625084 -0.097793439 -0.29577255 0.014813483 -2223.8942 0 1680318 -2223.8942 -2223.8942 -0.049995807 -0.090108404 -0.023169161 -0.036709855 -2223.8942 0 Loop time of 1.77595 on 1 procs for 771 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 = -2223.71985986 -2223.8942347 -2223.8942347 Force two-norm initial, final = 25.6331 0.000426258 Force max component initial, final = 25.119 0.000297667 Final line search alpha, max atom move = 1 0.000297667 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1184 | 1.1184 | 1.1184 | 0.0 | 62.98 Neigh | 0.43601 | 0.43601 | 0.43601 | 0.0 | 24.55 Comm | 0.084919 | 0.084919 | 0.084919 | 0.0 | 4.78 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.06 Other | | 0.1354 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 406 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680318 -2222.427 -2222.427 2310.203 -345.34581 195.69956 7080.2553 -2222.427 0 1680400 -2222.5731 -2222.5731 211.42933 63.067275 598.87409 -27.653379 -2222.5731 0 1680500 -2222.5756 -2222.5756 12.302883 -24.62332 5.9417742 55.590194 -2222.5756 0 1680600 -2222.5757 -2222.5757 0.14645396 -0.24678214 0.017248996 0.66889502 -2222.5757 0 1680700 -2222.5757 -2222.5757 2.4398737 3.2425803 6.4996609 -2.42262 -2222.5757 0 1680800 -2222.5757 -2222.5757 -0.87934766 -1.3570788 -0.62536284 -0.65560133 -2222.5757 0 1680852 -2222.5757 -2222.5757 0.18447043 0.23547824 0.063198821 0.25473422 -2222.5757 0 Loop time of 1.19897 on 1 procs for 534 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 = -2222.4270161 -2222.57566371 -2222.57566371 Force two-norm initial, final = 23.8633 0.00118778 Force max component initial, final = 23.3867 0.000841384 Final line search alpha, max atom move = 1 0.000841384 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67717 | 0.67717 | 0.67717 | 0.0 | 56.48 Neigh | 0.38262 | 0.38262 | 0.38262 | 0.0 | 31.91 Comm | 0.051313 | 0.051313 | 0.051313 | 0.0 | 4.28 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.05 Other | | 0.0871 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 348 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680852 -2221.3139 -2221.3139 2000.6595 -396.26772 198.95567 6199.2905 -2221.3139 0 1680900 -2221.4245 -2221.4245 -115.06162 -304.79695 17.347785 -57.735691 -2221.4245 0 1681000 -2221.429 -2221.429 6.3904282 -2.8095387 -24.610298 46.591121 -2221.429 0 1681100 -2221.4292 -2221.4292 -0.58010893 -0.18598821 0.98695987 -2.5412984 -2221.4292 0 1681200 -2221.4292 -2221.4292 8.3760752 5.0812574 8.9985546 11.048414 -2221.4292 0 1681300 -2221.4292 -2221.4292 0.61055504 -0.4833617 1.5474101 0.76761676 -2221.4292 0 1681400 -2221.4292 -2221.4292 0.35182504 1.1858992 -1.2047658 1.0743417 -2221.4292 0 1681500 -2221.4292 -2221.4292 -0.26820606 0.081545911 -0.33920385 -0.54696022 -2221.4292 0 1681600 -2221.4292 -2221.4292 -0.01090271 -0.00089581509 -0.0011566617 -0.030655653 -2221.4292 0 1681700 -2221.4292 -2221.4292 0.00055399711 -0.00018197561 -0.010184698 0.012028665 -2221.4292 0 1681800 -2221.4292 -2221.4292 4.3150197e-06 -1.9390908e-05 1.8194807e-05 1.414116e-05 -2221.4292 0 1681900 -2221.4292 -2221.4292 1.0649483e-05 -2.0239928e-05 3.1807609e-05 2.0380768e-05 -2221.4292 0 1681993 -2221.4292 -2221.4292 -3.0325075e-08 -2.4811976e-08 -1.3908708e-08 -5.225454e-08 -2221.4292 0 Loop time of 2.64393 on 1 procs for 1141 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 = -2221.31391263 -2221.42917061 -2221.42917061 Force two-norm initial, final = 20.9203 3.75136e-10 Force max component initial, final = 20.4872 1.72686e-10 Final line search alpha, max atom move = 1 1.72686e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.703 | 1.703 | 1.703 | 0.0 | 64.41 Neigh | 0.59192 | 0.59192 | 0.59192 | 0.0 | 22.39 Comm | 0.1027 | 0.1027 | 0.1027 | 0.0 | 3.88 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.05 Other | | 0.2448 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 428 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681993 -2220.3793 -2220.3793 1669.6262 -410.65267 153.19327 5266.3379 -2220.3793 0 1682000 -2220.4358 -2220.4358 119.54535 -117.37771 -88.810643 564.82439 -2220.4358 0 1682100 -2220.4629 -2220.4629 -6.4152212 -40.180402 -47.874748 68.809486 -2220.4629 0 1682200 -2220.4631 -2220.4631 -15.476338 -20.23461 13.179862 -39.374266 -2220.4631 0 1682300 -2220.4631 -2220.4631 0.79232152 -4.202397 2.8472629 3.7320986 -2220.4631 0 1682400 -2220.4631 -2220.4631 -0.21706517 -0.63208834 -0.27296294 0.25385578 -2220.4631 0 1682500 -2220.4631 -2220.4631 -0.33683765 -0.54232894 -0.41872976 -0.04945425 -2220.4631 0 1682600 -2220.4631 -2220.4631 -0.15315612 0.94517623 -0.5753781 -0.82926649 -2220.4631 0 1682700 -2220.4631 -2220.4631 0.079396442 0.099469344 0.040789248 0.097930734 -2220.4631 0 1682800 -2220.4631 -2220.4631 0.82093012 0.70672062 1.2150234 0.5410463 -2220.4631 0 1682900 -2220.4631 -2220.4631 -0.086032433 -0.60373269 0.4565924 -0.11095701 -2220.4631 0 1683000 -2220.4631 -2220.4631 0.30332467 0.81286273 -0.15438345 0.25149474 -2220.4631 0 1683100 -2220.4631 -2220.4631 -0.0063221922 -0.019890836 0.015626599 -0.01470234 -2220.4631 0 1683200 -2220.4631 -2220.4631 -0.0089214802 -0.020193673 0.0001044308 -0.0066751986 -2220.4631 0 1683300 -2220.4631 -2220.4631 -0.0076391931 -0.024343051 0.005515223 -0.0040897513 -2220.4631 0 1683400 -2220.4631 -2220.4631 -7.4376409e-05 -0.00025259315 -2.9948661e-05 5.9412581e-05 -2220.4631 0 1683500 -2220.4631 -2220.4631 5.3815274e-07 -4.4310374e-06 7.0418916e-06 -9.9639591e-07 -2220.4631 0 1683560 -2220.4631 -2220.4631 8.9596898e-08 -2.3698313e-07 2.9590321e-09 5.0281479e-07 -2220.4631 0 Loop time of 3.22277 on 1 procs for 1567 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 = -2220.37932714 -2220.46314319 -2220.46314319 Force two-norm initial, final = 17.7888 1.89418e-09 Force max component initial, final = 17.4118 1.66242e-09 Final line search alpha, max atom move = 1 1.66242e-09 Iterations, force evaluations = 1567 3134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1508 | 2.1508 | 2.1508 | 0.0 | 66.74 Neigh | 0.61251 | 0.61251 | 0.61251 | 0.0 | 19.01 Comm | 0.1638 | 0.1638 | 0.1638 | 0.0 | 5.08 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.01 Modify | 0.0020604 | 0.0020604 | 0.0020604 | 0.0 | 0.06 Other | | 0.2932 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 368 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683560 -2219.6206 -2219.6206 1347.2359 -384.39728 136.79535 4289.3095 -2219.6206 0 1683600 -2219.6744 -2219.6744 212.47762 570.50088 224.3704 -157.43841 -2219.6744 0 1683700 -2219.6771 -2219.6771 -19.92448 -25.840289 -24.914466 -9.0186851 -2219.6771 0 1683800 -2219.6771 -2219.6771 -1.6355522 0.60007564 -1.6992803 -3.807452 -2219.6771 0 1683900 -2219.6771 -2219.6771 -0.49835739 -0.31995954 -0.6564706 -0.51864203 -2219.6771 0 1684000 -2219.6771 -2219.6771 0.28613835 -2.2828569 -0.99927059 4.1405425 -2219.6771 0 1684100 -2219.6771 -2219.6771 0.029213414 0.054859452 0.15238841 -0.11960762 -2219.6771 0 1684200 -2219.6771 -2219.6771 0.015242784 -0.059401923 0.045919271 0.059211005 -2219.6771 0 1684300 -2219.6771 -2219.6771 -0.015734326 -0.057088941 -0.026746937 0.0366329 -2219.6771 0 1684369 -2219.6771 -2219.6771 0.0002083093 -0.00062208983 0.00075774487 0.00048927285 -2219.6771 0 Loop time of 1.74718 on 1 procs for 809 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 = -2219.62065 -2219.67712922 -2219.67712922 Force two-norm initial, final = 14.5059 3.72309e-06 Force max component initial, final = 14.1871 2.507e-06 Final line search alpha, max atom move = 1 2.507e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1428 | 1.1428 | 1.1428 | 0.0 | 65.41 Neigh | 0.35846 | 0.35846 | 0.35846 | 0.0 | 20.52 Comm | 0.094496 | 0.094496 | 0.094496 | 0.0 | 5.41 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.05 Other | | 0.1503 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 325 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684369 -2219.0318 -2219.0318 1065.292 -285.37011 123.61855 3357.6275 -2219.0318 0 1684400 -2219.0637 -2219.0637 79.94985 171.40778 87.316514 -18.87474 -2219.0637 0 1684500 -2219.0664 -2219.0664 -26.759732 -6.0032101 -3.2831041 -70.992883 -2219.0664 0 1684600 -2219.0666 -2219.0666 1.2996605 0.74257735 2.0339499 1.1224541 -2219.0666 0 1684700 -2219.0666 -2219.0666 -0.25496683 0.60602041 -0.40737882 -0.96354208 -2219.0666 0 1684800 -2219.0666 -2219.0666 -2.033869 -7.8742432 -0.34779889 2.1204352 -2219.0666 0 1684900 -2219.0666 -2219.0666 -0.047861171 -0.014451926 -0.086180218 -0.042951369 -2219.0666 0 1685000 -2219.0666 -2219.0666 -0.061276976 -0.031588261 -0.084671192 -0.067571476 -2219.0666 0 1685100 -2219.0666 -2219.0666 0.14652482 0.064717879 0.19162078 0.1832358 -2219.0666 0 1685200 -2219.0666 -2219.0666 0.0054448176 0.0074582588 0.012953409 -0.0040772151 -2219.0666 0 1685212 -2219.0666 -2219.0666 2.2569923e-05 0.00022471636 -0.00044696268 0.00028995609 -2219.0666 0 Loop time of 1.82295 on 1 procs for 843 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 = -2219.03177084 -2219.06656185 -2219.06656185 Force two-norm initial, final = 11.3512 2.25015e-06 Force max component initial, final = 11.1091 1.47918e-06 Final line search alpha, max atom move = 1 1.47918e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1697 | 1.1697 | 1.1697 | 0.0 | 64.17 Neigh | 0.41211 | 0.41211 | 0.41211 | 0.0 | 22.61 Comm | 0.07584 | 0.07584 | 0.07584 | 0.0 | 4.16 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.06 Other | | 0.1639 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 314 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685212 -2218.6079 -2218.6079 744.79665 -250.56122 76.20807 2408.7431 -2218.6079 0 1685300 -2218.6258 -2218.6258 11.102091 53.662367 -12.461415 -7.8946796 -2218.6258 0 1685400 -2218.6261 -2218.6261 -1.6888905 0.49088237 -12.868371 7.3108172 -2218.6261 0 1685500 -2218.6261 -2218.6261 11.926876 19.067972 11.461179 5.2514759 -2218.6261 0 1685600 -2218.6261 -2218.6261 -1.20552 2.5156848 -0.15000164 -5.9822432 -2218.6261 0 1685700 -2218.6261 -2218.6261 0.3765578 1.0240121 -1.4215099 1.5271711 -2218.6261 0 1685800 -2218.6261 -2218.6261 -0.010606324 -0.41930615 0.55495422 -0.16746704 -2218.6261 0 1685900 -2218.6261 -2218.6261 -0.016980294 -0.0089093637 -0.2712157 0.22918418 -2218.6261 0 1686000 -2218.6261 -2218.6261 -0.11604915 -0.13766236 -0.093701237 -0.11678386 -2218.6261 0 1686100 -2218.6261 -2218.6261 -0.0080733469 -0.00049567973 -0.020822846 -0.0029015152 -2218.6261 0 1686124 -2218.6261 -2218.6261 -0.00063698554 -0.024850622 -0.0093649876 0.032304653 -2218.6261 0 Loop time of 1.90486 on 1 procs for 912 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 = -2218.60786207 -2218.62607925 -2218.62607925 Force two-norm initial, final = 8.15693 0.000141139 Force max component initial, final = 7.9717 0.000106912 Final line search alpha, max atom move = 1 0.000106912 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2675 | 1.2675 | 1.2675 | 0.0 | 66.54 Neigh | 0.37743 | 0.37743 | 0.37743 | 0.0 | 19.81 Comm | 0.079509 | 0.079509 | 0.079509 | 0.0 | 4.17 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.06 Other | | 0.179 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 324 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686124 -2218.3427 -2218.3427 458.48696 -170.54364 43.229303 1502.7752 -2218.3427 0 1686200 -2218.3497 -2218.3497 -40.462853 -49.461986 -7.0840411 -64.842531 -2218.3497 0 1686300 -2218.3499 -2218.3499 -5.1285048 3.950157 -9.818003 -9.5176683 -2218.3499 0 1686400 -2218.3499 -2218.3499 -0.98442739 -1.3376405 -1.2910374 -0.32460429 -2218.3499 0 1686500 -2218.3499 -2218.3499 0.17959967 0.21792277 0.18659121 0.13428504 -2218.3499 0 1686600 -2218.3499 -2218.3499 -0.045675362 -0.062839116 -0.068509841 -0.00567713 -2218.3499 0 1686700 -2218.3499 -2218.3499 -0.00070931218 0.0058936285 0.00088235338 -0.0089039184 -2218.3499 0 1686800 -2218.3499 -2218.3499 0.021980389 0.042943874 0.033632879 -0.010635585 -2218.3499 0 1686900 -2218.3499 -2218.3499 -0.0026307677 0.0058219901 -0.0039675011 -0.0097467922 -2218.3499 0 1687000 -2218.3499 -2218.3499 -1.1926111e-05 2.2952945e-06 -9.9498366e-06 -2.812379e-05 -2218.3499 0 1687100 -2218.3499 -2218.3499 -1.3136429e-07 -1.227516e-07 -1.6161087e-07 -1.0973039e-07 -2218.3499 0 1687143 -2218.3499 -2218.3499 -4.3768944e-07 -1.7206463e-07 -5.1599427e-07 -6.2500942e-07 -2218.3499 0 Loop time of 2.16523 on 1 procs for 1019 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 = -2218.34274607 -2218.34992561 -2218.34992561 Force two-norm initial, final = 5.09331 2.74687e-09 Force max component initial, final = 4.97436 2.06885e-09 Final line search alpha, max atom move = 1 2.06885e-09 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5446 | 1.5446 | 1.5446 | 0.0 | 71.34 Neigh | 0.29333 | 0.29333 | 0.29333 | 0.0 | 13.55 Comm | 0.096967 | 0.096967 | 0.096967 | 0.0 | 4.48 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0013466 | 0.0013466 | 0.0013466 | 0.0 | 0.06 Other | | 0.2287 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 244 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687143 -2218.2343 -2218.2343 220.26817 -27.704914 52.100499 636.40892 -2218.2343 0 1687200 -2218.2355 -2218.2355 -7.3631146 15.772482 -37.316793 -0.54503238 -2218.2355 0 1687300 -2218.2356 -2218.2356 0.18991587 0.25600221 0.82583016 -0.51208478 -2218.2356 0 1687400 -2218.2356 -2218.2356 -0.29977951 -2.6556222 -0.073706479 1.8299901 -2218.2356 0 1687500 -2218.2356 -2218.2356 0.026382627 0.083864208 -0.024913573 0.020197246 -2218.2356 0 1687600 -2218.2356 -2218.2356 -0.11268151 -0.033182708 -0.0030323573 -0.30182947 -2218.2356 0 1687651 -2218.2356 -2218.2356 0.029889038 0.035812049 0.012955883 0.040899181 -2218.2356 0 Loop time of 1.35487 on 1 procs for 508 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 = -2218.23429558 -2218.23557819 -2218.23557819 Force two-norm initial, final = 2.15056 0.000222623 Force max component initial, final = 2.10684 0.000135398 Final line search alpha, max atom move = 1 0.000135398 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82176 | 0.82176 | 0.82176 | 0.0 | 60.65 Neigh | 0.38234 | 0.38234 | 0.38234 | 0.0 | 28.22 Comm | 0.048796 | 0.048796 | 0.048796 | 0.0 | 3.60 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.05 Other | | 0.1012 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 212 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687651 -2218.2814 -2218.2814 -69.47656 33.166283 -8.2314288 -233.36453 -2218.2814 0 1687700 -2218.2816 -2218.2816 -1.4696791 -3.208205 -1.8344733 0.63364114 -2218.2816 0 1687800 -2218.2816 -2218.2816 -3.490831 -4.7738202 -5.5027204 -0.19595249 -2218.2816 0 1687900 -2218.2816 -2218.2816 0.044241591 -0.27943434 0.15469738 0.25746173 -2218.2816 0 1688000 -2218.2816 -2218.2816 0.014459474 0.29126558 -0.21807374 -0.029813416 -2218.2816 0 1688080 -2218.2816 -2218.2816 0.026962978 0.069849302 0.02050777 -0.0094681378 -2218.2816 0 Loop time of 1.15863 on 1 procs for 429 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 = -2218.28138387 -2218.28156726 -2218.28156726 Force two-norm initial, final = 0.794349 0.000349854 Force max component initial, final = 0.772599 0.000231245 Final line search alpha, max atom move = 1 0.000231245 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79564 | 0.79564 | 0.79564 | 0.0 | 68.67 Neigh | 0.24073 | 0.24073 | 0.24073 | 0.0 | 20.78 Comm | 0.035898 | 0.035898 | 0.035898 | 0.0 | 3.10 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.04 Other | | 0.08577 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 178 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688080 -2218.4836 -2218.4836 -319.43417 125.55836 -16.676768 -1067.1841 -2218.4836 0 1688100 -2218.4866 -2218.4866 30.416839 19.3393 10.580439 61.330778 -2218.4866 0 1688200 -2218.4874 -2218.4874 -26.165446 -18.760332 -56.536483 -3.1995234 -2218.4874 0 1688300 -2218.4874 -2218.4874 6.3102452 4.6783588 -2.851884 17.104261 -2218.4874 0 1688400 -2218.4874 -2218.4874 -1.4077124 0.15412408 -0.7669212 -3.6103401 -2218.4874 0 1688500 -2218.4874 -2218.4874 0.0079167804 0.23654503 -0.1606348 -0.052159888 -2218.4874 0 1688600 -2218.4874 -2218.4874 -0.012703024 -0.017386088 -0.009417712 -0.011305273 -2218.4874 0 1688700 -2218.4874 -2218.4874 0.00012135247 0.0001275397 0.00012549726 0.00011102046 -2218.4874 0 1688800 -2218.4874 -2218.4874 2.8415596e-06 3.2577597e-06 7.9405439e-07 4.4728647e-06 -2218.4874 0 1688900 -2218.4874 -2218.4874 -2.454102e-08 -2.6877045e-08 -4.20791e-08 -4.6669138e-09 -2218.4874 0 1688919 -2218.4874 -2218.4874 1.2416445e-08 3.3788095e-08 2.2906957e-08 -1.9445718e-08 -2218.4874 0 Loop time of 1.75153 on 1 procs for 839 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 = -2218.48360334 -2218.48744952 -2218.48744952 Force two-norm initial, final = 3.61826 1.68473e-10 Force max component initial, final = 3.53305 1.11849e-10 Final line search alpha, max atom move = 1 1.11849e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2824 | 1.2824 | 1.2824 | 0.0 | 73.22 Neigh | 0.21839 | 0.21839 | 0.21839 | 0.0 | 12.47 Comm | 0.054217 | 0.054217 | 0.054217 | 0.0 | 3.10 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.05 Other | | 0.1955 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 222 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688919 -2218.8441 -2218.8441 -576.13396 205.87095 -50.421899 -1883.8509 -2218.8441 0 1689000 -2218.8559 -2218.8559 12.885027 45.859776 -9.1781151 1.9734191 -2218.8559 0 1689100 -2218.8563 -2218.8563 0.1398331 -2.1351637 2.4981384 0.056524613 -2218.8563 0 1689200 -2218.8563 -2218.8563 -1.5419263 2.5592104 -3.9450989 -3.2398903 -2218.8563 0 1689300 -2218.8563 -2218.8563 -0.023928509 -1.5554842 0.12256145 1.3611372 -2218.8563 0 1689400 -2218.8563 -2218.8563 -0.23809771 -0.21412786 -0.35751517 -0.14265009 -2218.8563 0 1689500 -2218.8563 -2218.8563 -0.41298627 -0.48997025 -0.66232663 -0.086661927 -2218.8563 0 1689600 -2218.8563 -2218.8563 -0.13954797 -0.10067501 -0.28544775 -0.032521167 -2218.8563 0 1689664 -2218.8563 -2218.8563 0.013456203 0.012130222 0.039663715 -0.011425328 -2218.8563 0 Loop time of 1.55736 on 1 procs for 745 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 = -2218.8440819 -2218.85625858 -2218.85625858 Force two-norm initial, final = 6.38234 0.000201323 Force max component initial, final = 6.23618 0.000131281 Final line search alpha, max atom move = 1 0.000131281 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0046 | 1.0046 | 1.0046 | 0.0 | 64.51 Neigh | 0.35104 | 0.35104 | 0.35104 | 0.0 | 22.54 Comm | 0.069145 | 0.069145 | 0.069145 | 0.0 | 4.44 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.06 Other | | 0.1314 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 264 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689664 -2219.3664 -2219.3664 -851.02214 227.21178 -88.804673 -2691.4735 -2219.3664 0 1689700 -2219.3895 -2219.3895 6.8353945 110.47398 67.922719 -157.89051 -2219.3895 0 1689800 -2219.3914 -2219.3914 -44.139422 -50.236402 -86.360659 4.1787937 -2219.3914 0 1689900 -2219.3916 -2219.3916 -0.45470064 0.4527686 -1.0185162 -0.79835437 -2219.3916 0 1690000 -2219.3916 -2219.3916 0.25875893 0.37108494 0.2490762 0.15611565 -2219.3916 0 1690100 -2219.3916 -2219.3916 0.17062881 0.68500196 0.17788294 -0.35099848 -2219.3916 0 1690200 -2219.3916 -2219.3916 0.01862532 0.041724732 0.406281 -0.39212977 -2219.3916 0 1690300 -2219.3916 -2219.3916 0.020920668 0.17002378 -0.057205171 -0.050056605 -2219.3916 0 1690400 -2219.3916 -2219.3916 -0.62613015 -0.73793119 -0.72452023 -0.41593904 -2219.3916 0 1690487 -2219.3916 -2219.3916 0.063311203 0.09982065 -0.16685512 0.25696808 -2219.3916 0 Loop time of 1.60794 on 1 procs for 823 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 = -2219.36636444 -2219.39164676 -2219.39164676 Force two-norm initial, final = 9.0981 0.00123867 Force max component initial, final = 8.90827 0.000850514 Final line search alpha, max atom move = 1 0.000850514 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0648 | 1.0648 | 1.0648 | 0.0 | 66.22 Neigh | 0.3358 | 0.3358 | 0.3358 | 0.0 | 20.88 Comm | 0.066992 | 0.066992 | 0.066992 | 0.0 | 4.17 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.06 Other | | 0.1392 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 308 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690487 -2220.0567 -2220.0567 -1101.8446 287.79573 -123.93321 -3469.3963 -2220.0567 0 1690500 -2220.0913 -2220.0913 72.592182 92.206414 38.342494 87.227637 -2220.0913 0 1690600 -2220.0992 -2220.0992 28.453939 107.01001 -21.710212 0.062020345 -2220.0992 0 1690700 -2220.0996 -2220.0996 1.2132887 1.2874137 1.3044725 1.04798 -2220.0996 0 1690800 -2220.0996 -2220.0996 -0.25943583 2.1669374 2.0490686 -4.9943135 -2220.0996 0 1690900 -2220.0996 -2220.0996 0.44677548 0.80480422 -0.38186018 0.91738238 -2220.0996 0 1691000 -2220.0996 -2220.0996 0.14287228 0.19079165 0.22325204 0.014573139 -2220.0996 0 1691035 -2220.0996 -2220.0996 -0.0004984123 -0.10727485 0.0027986198 0.10298099 -2220.0996 0 Loop time of 1.58274 on 1 procs for 548 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.05666255 -2220.09959222 -2220.09959222 Force two-norm initial, final = 11.727 0.000633201 Force max component initial, final = 11.4804 0.00035486 Final line search alpha, max atom move = 1 0.00035486 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87551 | 0.87551 | 0.87551 | 0.0 | 55.32 Neigh | 0.52939 | 0.52939 | 0.52939 | 0.0 | 33.45 Comm | 0.065768 | 0.065768 | 0.065768 | 0.0 | 4.16 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.04 Other | | 0.1113 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 313 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691035 -2220.9202 -2220.9202 -1343.2137 322.33777 -133.02695 -4218.9521 -2220.9202 0 1691100 -2220.9832 -2220.9832 -13.219313 -22.720555 -0.96816167 -15.969222 -2220.9832 0 1691200 -2220.9851 -2220.9851 -4.8287378 24.55061 -8.9994505 -30.037372 -2220.9851 0 1691300 -2220.9851 -2220.9851 4.2966092 -0.77878422 -7.3140808 20.982693 -2220.9851 0 1691400 -2220.9851 -2220.9851 -10.95074 -14.815287 -11.331419 -6.7055143 -2220.9851 0 1691500 -2220.9851 -2220.9851 0.29965403 0.37743375 0.19735897 0.32416937 -2220.9851 0 1691600 -2220.9851 -2220.9851 -0.03118117 0.06677144 -0.072985383 -0.087329568 -2220.9851 0 1691700 -2220.9851 -2220.9851 0.072823284 0.11674036 -0.031763112 0.13349261 -2220.9851 0 1691800 -2220.9851 -2220.9851 -0.0081079785 -0.0047916473 -0.014634775 -0.0048975131 -2220.9851 0 1691813 -2220.9851 -2220.9851 0.00043658706 0.00054927769 0.0032513893 -0.0024909058 -2220.9851 0 Loop time of 1.5795 on 1 procs for 778 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 = -2220.92022027 -2220.98510747 -2220.98510747 Force two-norm initial, final = 14.2509 2.08216e-05 Force max component initial, final = 13.9565 1.07523e-05 Final line search alpha, max atom move = 1 1.07523e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96317 | 0.96317 | 0.96317 | 0.0 | 60.98 Neigh | 0.40452 | 0.40452 | 0.40452 | 0.0 | 25.61 Comm | 0.096542 | 0.096542 | 0.096542 | 0.0 | 6.11 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.05 Other | | 0.1142 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 372 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691813 -2221.9611 -2221.9611 -1576.5742 331.14181 -152.23049 -4908.6339 -2221.9611 0 1691900 -2222.0501 -2222.0501 -50.159365 -99.554068 23.248729 -74.172756 -2222.0501 0 1692000 -2222.0516 -2222.0516 24.948953 43.921502 -0.70149995 31.626857 -2222.0516 0 1692100 -2222.0516 -2222.0516 -8.44826 0.13808046 -13.555018 -11.927842 -2222.0516 0 1692200 -2222.0516 -2222.0516 -0.88971175 0.37521217 -1.7277039 -1.3166435 -2222.0516 0 1692300 -2222.0516 -2222.0516 -0.24772323 -0.86065363 -0.14527592 0.26275988 -2222.0516 0 1692400 -2222.0516 -2222.0516 0.42208834 -0.14899988 0.57615035 0.83911456 -2222.0516 0 1692500 -2222.0516 -2222.0516 -0.096536341 0.040880498 -0.016269188 -0.31422034 -2222.0516 0 1692600 -2222.0516 -2222.0516 -0.0024863384 -0.0028542243 -0.0032943213 -0.0013104696 -2222.0516 0 1692679 -2222.0516 -2222.0516 0.0026793917 0.00025703573 0.00084922882 0.0069319107 -2222.0516 0 Loop time of 2.14174 on 1 procs for 866 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 = -2221.96109187 -2222.0515874 -2222.0515874 Force two-norm initial, final = 16.5711 2.31371e-05 Force max component initial, final = 16.2321 2.29229e-05 Final line search alpha, max atom move = 1 2.29229e-05 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3572 | 1.3572 | 1.3572 | 0.0 | 63.37 Neigh | 0.51853 | 0.51853 | 0.51853 | 0.0 | 24.21 Comm | 0.098467 | 0.098467 | 0.098467 | 0.0 | 4.60 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.05 Other | | 0.1664 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 358 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692679 -2223.1777 -2223.1777 -1792.7901 317.06965 -162.36532 -5533.0745 -2223.1777 0 1692700 -2223.2808 -2223.2808 -848.47095 -506.35485 -1348.0172 -691.04086 -2223.2808 0 1692800 -2223.2943 -2223.2943 14.648936 270.41547 80.238454 -306.70712 -2223.2943 0 1692900 -2223.2953 -2223.2953 -9.214248 -7.0236263 -7.6232861 -12.995832 -2223.2953 0 1693000 -2223.2954 -2223.2954 -1.7131217 4.9115712 -4.077115 -5.9738214 -2223.2954 0 1693100 -2223.2954 -2223.2954 -12.355718 -12.054485 -18.2236 -6.7890685 -2223.2954 0 1693200 -2223.2954 -2223.2954 -1.2943036 -1.1487636 -1.5639858 -1.1701614 -2223.2954 0 1693300 -2223.2954 -2223.2954 1.2625278 3.2216955 0.19232335 0.37356449 -2223.2954 0 1693400 -2223.2954 -2223.2954 0.73184869 2.2562546 -1.0566304 0.99592192 -2223.2954 0 1693489 -2223.2954 -2223.2954 -0.09218948 -0.17461212 -0.052068683 -0.049887634 -2223.2954 0 Loop time of 1.77733 on 1 procs for 810 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 = -2223.17772774 -2223.29540955 -2223.29540955 Force two-norm initial, final = 18.6663 0.0007597 Force max component initial, final = 18.2891 0.000576842 Final line search alpha, max atom move = 1 0.000576842 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0236 | 1.0236 | 1.0236 | 0.0 | 57.59 Neigh | 0.54506 | 0.54506 | 0.54506 | 0.0 | 30.67 Comm | 0.074927 | 0.074927 | 0.074927 | 0.0 | 4.22 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.05 Other | | 0.1327 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 530 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693489 -2224.5524 -2224.5524 -1988.4658 241.1949 -153.76634 -6052.8261 -2224.5524 0 1693500 -2224.6668 -2224.6668 -288.52183 412.84023 163.62332 -1442.029 -2224.6668 0 1693600 -2224.6938 -2224.6938 28.041971 15.467367 44.781863 23.876682 -2224.6938 0 1693700 -2224.6951 -2224.6951 -8.1377325 5.125977 -10.299615 -19.239559 -2224.6951 0 1693800 -2224.6952 -2224.6952 -1.1912303 -0.46362027 -4.5251581 1.4150875 -2224.6952 0 1693900 -2224.6952 -2224.6952 -0.53580998 0.10012975 -0.43770796 -1.2698517 -2224.6952 0 1694000 -2224.6952 -2224.6952 -0.1755493 -0.89540522 0.39942815 -0.030670828 -2224.6952 0 1694100 -2224.6952 -2224.6952 -0.30808971 0.14715641 -0.43580777 -0.63561777 -2224.6952 0 1694200 -2224.6952 -2224.6952 -0.39777271 -1.119424 -0.28065469 0.2067606 -2224.6952 0 1694300 -2224.6952 -2224.6952 0.0885065 0.067305249 0.12780077 0.070413476 -2224.6952 0 1694312 -2224.6952 -2224.6952 0.062887805 0.069226878 0.037108469 0.08232807 -2224.6952 0 Loop time of 1.54082 on 1 procs for 823 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 = -2224.55243991 -2224.69516502 -2224.69516502 Force two-norm initial, final = 20.3974 0.000485772 Force max component initial, final = 19.9974 0.000272007 Final line search alpha, max atom move = 1 0.000272007 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96296 | 0.96296 | 0.96296 | 0.0 | 62.50 Neigh | 0.38814 | 0.38814 | 0.38814 | 0.0 | 25.19 Comm | 0.066289 | 0.066289 | 0.066289 | 0.0 | 4.30 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.06 Other | | 0.1223 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 400 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694312 -2226.0396 -2226.0396 -2100.9303 128.91585 -120.86852 -6310.8382 -2226.0396 0 1694400 -2226.1961 -2226.1961 31.368956 -125.48983 -83.951032 303.54773 -2226.1961 0 1694500 -2226.198 -2226.198 9.1724028 -34.335216 13.816404 48.03602 -2226.198 0 1694600 -2226.198 -2226.198 -9.1989329 2.0139116 -18.898917 -10.711793 -2226.198 0 1694700 -2226.198 -2226.198 1.3517237 5.1360333 0.86237641 -1.9432385 -2226.198 0 1694800 -2226.198 -2226.198 -0.34901097 -0.12984708 -0.61313447 -0.30405137 -2226.198 0 1694900 -2226.198 -2226.198 -0.11163615 0.033452531 -0.45447856 0.086117591 -2226.198 0 1695000 -2226.198 -2226.198 0.11187888 0.046852117 0.20150886 0.08727565 -2226.198 0 1695100 -2226.198 -2226.198 -0.00049390034 0.0059321405 -0.0020437224 -0.0053701191 -2226.198 0 1695171 -2226.198 -2226.198 1.9483377e-06 -5.4779147e-05 2.0167486e-05 4.0456674e-05 -2226.198 0 Loop time of 1.90355 on 1 procs for 859 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 = -2226.03959315 -2226.19804524 -2226.19804524 Force two-norm initial, final = 21.2523 4.61006e-07 Force max component initial, final = 20.8391 1.80771e-07 Final line search alpha, max atom move = 1 1.80771e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1953 | 1.1953 | 1.1953 | 0.0 | 62.79 Neigh | 0.45256 | 0.45256 | 0.45256 | 0.0 | 23.77 Comm | 0.095633 | 0.095633 | 0.095633 | 0.0 | 5.02 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.05 Other | | 0.1589 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 436 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695171 -2227.5531 -2227.5531 -2092.698 -32.107179 -37.565189 -6208.4215 -2227.5531 0 1695200 -2227.6936 -2227.6936 927.70851 2054.588 -825.2754 1553.813 -2227.6936 0 1695300 -2227.7064 -2227.7064 -184.962 -37.440667 159.70064 -677.14599 -2227.7064 0 1695400 -2227.7084 -2227.7084 -2.8851013 -5.1261591 -1.6381585 -1.8909864 -2227.7084 0 1695500 -2227.7084 -2227.7084 5.4545837 7.7145651 13.265779 -4.6165934 -2227.7084 0 1695600 -2227.7084 -2227.7084 -1.828347 -1.3321309 -2.8366384 -1.3162719 -2227.7084 0 1695700 -2227.7084 -2227.7084 -0.11484293 -0.71621403 -0.22923247 0.60091769 -2227.7084 0 1695800 -2227.7084 -2227.7084 -0.063384745 -0.011294633 -0.035816827 -0.14304277 -2227.7084 0 1695900 -2227.7084 -2227.7084 -0.016095947 0.05053488 -0.048296368 -0.050526353 -2227.7084 0 1695995 -2227.7084 -2227.7084 0.037125417 0.1287575 -0.11126845 0.093887197 -2227.7084 0 Loop time of 2.3568 on 1 procs for 824 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 = -2227.55313403 -2227.7084181 -2227.7084181 Force two-norm initial, final = 20.899 0.000679646 Force max component initial, final = 20.4901 0.000424679 Final line search alpha, max atom move = 1 0.000424679 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5322 | 1.5322 | 1.5322 | 0.0 | 65.01 Neigh | 0.54962 | 0.54962 | 0.54962 | 0.0 | 23.32 Comm | 0.09111 | 0.09111 | 0.09111 | 0.0 | 3.87 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.06 Other | | 0.1824 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 449 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695995 -2228.9491 -2228.9491 -1906.7568 -268.59421 93.356873 -5545.0331 -2228.9491 0 1696000 -2229.0305 -2229.0305 317.40274 1409.8843 1530.3428 -1988.0189 -2229.0305 0 1696100 -2229.0707 -2229.0707 76.083564 -236.06732 250.39125 213.92676 -2229.0707 0 1696200 -2229.0733 -2229.0733 -158.61298 -174.22501 -116.41534 -185.19858 -2229.0733 0 1696300 -2229.0735 -2229.0735 9.6846922 -7.531266 -2.7754693 39.360812 -2229.0735 0 1696400 -2229.0735 -2229.0735 8.1481261 18.57371 -1.8975411 7.7682098 -2229.0735 0 1696500 -2229.0735 -2229.0735 0.52592886 1.2989664 -1.7243873 2.0032074 -2229.0735 0 1696600 -2229.0735 -2229.0735 0.1674876 -0.10087565 0.46487771 0.13846072 -2229.0735 0 1696700 -2229.0735 -2229.0735 -3.9505348e-05 9.9178901e-06 -0.00029702091 0.00016858697 -2229.0735 0 1696800 -2229.0735 -2229.0735 2.1401622e-05 -3.6289069e-05 4.7962211e-05 5.2531724e-05 -2229.0735 0 1696900 -2229.0735 -2229.0735 8.4223695e-07 -2.2345843e-06 -6.2676864e-06 1.1028982e-05 -2229.0735 0 1696940 -2229.0735 -2229.0735 -8.7562025e-08 -5.6901112e-08 -1.2122856e-07 -8.4556406e-08 -2229.0735 0 Loop time of 2.41544 on 1 procs for 945 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 = -2228.9490755 -2229.07351407 -2229.07351407 Force two-norm initial, final = 18.689 1.48996e-09 Force max component initial, final = 18.2914 4.16079e-10 Final line search alpha, max atom move = 1 4.16079e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4453 | 1.4453 | 1.4453 | 0.0 | 59.83 Neigh | 0.65556 | 0.65556 | 0.65556 | 0.0 | 27.14 Comm | 0.096939 | 0.096939 | 0.096939 | 0.0 | 4.01 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.05 Other | | 0.2162 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 464 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696940 -2230.025 -2230.025 -1422.832 -492.00472 324.35234 -4100.8436 -2230.025 0 1697000 -2230.0894 -2230.0894 -480.55494 -444.12663 -727.15204 -270.38615 -2230.0894 0 1697100 -2230.0933 -2230.0933 21.448544 85.719686 -2.5469605 -18.827093 -2230.0933 0 1697200 -2230.0933 -2230.0933 -8.5507944 -4.6788619 4.9962454 -25.969767 -2230.0933 0 1697300 -2230.0934 -2230.0934 -1.2236354 -2.9484218 -1.859536 1.1370518 -2230.0934 0 1697400 -2230.0934 -2230.0934 -4.8077748 -0.4645585 -4.2817879 -9.6769781 -2230.0934 0 1697500 -2230.0934 -2230.0934 0.18727269 0.072473306 0.56899636 -0.07965159 -2230.0934 0 1697600 -2230.0934 -2230.0934 0.098288626 0.030797374 0.032174451 0.23189405 -2230.0934 0 1697700 -2230.0934 -2230.0934 -0.0016445799 -0.0023785188 -0.0032991695 0.0007439484 -2230.0934 0 1697800 -2230.0934 -2230.0934 0.00019691127 0.0007377998 -0.010564476 0.01041741 -2230.0934 0 1697900 -2230.0934 -2230.0934 -0.00056630375 0.0041914636 -0.0034578197 -0.0024325551 -2230.0934 0 1698000 -2230.0934 -2230.0934 -1.9162331e-06 0.00029369968 -0.00025988174 -3.9566643e-05 -2230.0934 0 1698100 -2230.0934 -2230.0934 3.4467002e-07 -1.3125716e-06 -2.1879239e-07 2.5653741e-06 -2230.0934 0 1698151 -2230.0934 -2230.0934 -3.7006104e-08 -5.5261865e-08 -1.072865e-08 -4.5027796e-08 -2230.0934 0 Loop time of 2.93606 on 1 procs for 1211 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 = -2230.02502891 -2230.09335767 -2230.09335767 Force two-norm initial, final = 13.9466 2.94755e-10 Force max component initial, final = 13.5215 1.82147e-10 Final line search alpha, max atom move = 1 1.82147e-10 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9907 | 1.9907 | 1.9907 | 0.0 | 67.80 Neigh | 0.55036 | 0.55036 | 0.55036 | 0.0 | 18.74 Comm | 0.14231 | 0.14231 | 0.14231 | 0.0 | 4.85 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0018954 | 0.0018954 | 0.0018954 | 0.0 | 0.06 Other | | 0.2505 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 430 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698151 -2230.5733 -2230.5733 -717.33584 -724.14127 573.17443 -2001.0407 -2230.5733 0 1698200 -2230.5887 -2230.5887 -84.374811 69.675554 -3.1863064 -319.61368 -2230.5887 0 1698300 -2230.5892 -2230.5892 9.8528143 16.748209 -19.225244 32.035478 -2230.5892 0 1698400 -2230.5893 -2230.5893 0.7809979 -3.7963123 11.288125 -5.1488192 -2230.5893 0 1698500 -2230.5893 -2230.5893 1.746861 5.1749575 0.030281256 0.035344261 -2230.5893 0 1698589 -2230.5893 -2230.5893 0.030293887 -6.620281e-05 0.022712261 0.068235604 -2230.5893 0 Loop time of 0.992599 on 1 procs for 438 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 = -2230.57328213 -2230.58928238 -2230.58928238 Force two-norm initial, final = 7.39681 0.000460848 Force max component initial, final = 6.59586 0.000224927 Final line search alpha, max atom move = 1 0.000224927 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53786 | 0.53786 | 0.53786 | 0.0 | 54.19 Neigh | 0.33694 | 0.33694 | 0.33694 | 0.0 | 33.94 Comm | 0.045017 | 0.045017 | 0.045017 | 0.0 | 4.54 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.05 Other | | 0.07217 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 302 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698589 -2230.4983 -2230.4983 89.026641 -957.76003 824.51789 400.32207 -2230.4983 0 1698600 -2230.4992 -2230.4992 -63.909719 80.494664 -182.86215 -89.361671 -2230.4992 0 1698700 -2230.4993 -2230.4993 3.4069007 1.1424071 -0.15762256 9.2359177 -2230.4993 0 1698800 -2230.4993 -2230.4993 3.7140484 1.6793114 5.8434448 3.6193891 -2230.4993 0 1698900 -2230.4993 -2230.4993 -0.14782076 -0.21880616 -0.18225702 -0.042399105 -2230.4993 0 1699000 -2230.4993 -2230.4993 -0.010636951 0.0079135401 -0.033213518 -0.0066108766 -2230.4993 0 1699100 -2230.4993 -2230.4993 0.03838339 0.046900157 -0.0015643484 0.069814361 -2230.4993 0 1699200 -2230.4993 -2230.4993 -0.070794008 -0.13961813 -0.034535172 -0.038228721 -2230.4993 0 1699300 -2230.4993 -2230.4993 -0.00027597853 0.00089507137 0.0012710022 -0.0029940092 -2230.4993 0 1699333 -2230.4993 -2230.4993 0.0039367415 0.0052148476 -0.00086100656 0.0074563836 -2230.4993 0 Loop time of 1.41167 on 1 procs for 744 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 = -2230.49829726 -2230.49934395 -2230.49934395 Force two-norm initial, final = 4.37879 3.18339e-05 Force max component initial, final = 3.15652 2.45737e-05 Final line search alpha, max atom move = 1 2.45737e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0265 | 1.0265 | 1.0265 | 0.0 | 72.72 Neigh | 0.19086 | 0.19086 | 0.19086 | 0.0 | 13.52 Comm | 0.050876 | 0.050876 | 0.050876 | 0.0 | 3.60 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.06 Other | | 0.1424 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 146 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699333 -2229.8895 -2229.8895 868.23368 -1028.1862 1022.0238 2610.8634 -2229.8895 0 1699400 -2229.9142 -2229.9142 -20.207446 -18.881214 -36.942726 -4.7983982 -2229.9142 0 1699500 -2229.9147 -2229.9147 5.9006005 36.391485 -1.3754918 -17.314192 -2229.9147 0 1699600 -2229.9147 -2229.9147 -2.5176185 1.1465168 -4.4771607 -4.2222115 -2229.9147 0 1699700 -2229.9147 -2229.9147 -3.0487022 -5.1070233 2.197445 -6.2365282 -2229.9147 0 1699800 -2229.9147 -2229.9147 0.43198031 0.24973861 0.88512162 0.16108069 -2229.9147 0 1699900 -2229.9147 -2229.9147 0.44460765 0.16379023 1.1791167 -0.0090839847 -2229.9147 0 1700000 -2229.9147 -2229.9147 0.23358246 0.24217533 0.19221017 0.26636188 -2229.9147 0 1700100 -2229.9147 -2229.9147 -0.097630996 -0.11285365 -0.22183673 0.041797389 -2229.9147 0 1700114 -2229.9147 -2229.9147 0.048053879 0.098316968 0.083491148 -0.03764648 -2229.9147 0 Loop time of 1.8299 on 1 procs for 781 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 = -2229.88948033 -2229.91472379 -2229.91472379 Force two-norm initial, final = 10.009 0.000495501 Force max component initial, final = 8.60486 0.000324147 Final line search alpha, max atom move = 1 0.000324147 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1803 | 1.1803 | 1.1803 | 0.0 | 64.50 Neigh | 0.44571 | 0.44571 | 0.44571 | 0.0 | 24.36 Comm | 0.073477 | 0.073477 | 0.073477 | 0.0 | 4.02 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.05 Other | | 0.1293 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 301 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700114 -2228.9624 -2228.9624 1422.8472 -1000.2055 1098.7065 4170.0405 -2228.9624 0 1700200 -2229.0196 -2229.0196 -227.21492 -257.91367 -482.8438 59.112713 -2229.0196 0 1700300 -2229.0214 -2229.0214 -34.205674 24.432349 -81.035419 -46.013951 -2229.0214 0 1700400 -2229.0216 -2229.0216 -8.0840418 2.173159 -10.250051 -16.175234 -2229.0216 0 1700500 -2229.0216 -2229.0216 -1.5763977 -2.2467937 -6.7307425 4.2483431 -2229.0216 0 1700600 -2229.0216 -2229.0216 1.5794487 -0.54813999 1.8399844 3.4465016 -2229.0216 0 1700700 -2229.0216 -2229.0216 -0.046046261 -0.022170962 -0.01325384 -0.10271398 -2229.0216 0 1700744 -2229.0216 -2229.0216 0.13634895 0.17162923 0.19526661 0.042150998 -2229.0216 0 Loop time of 1.49366 on 1 procs for 630 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 = -2228.96240421 -2229.02156786 -2229.02156786 Force two-norm initial, final = 14.8657 0.000900169 Force max component initial, final = 13.7459 0.000643774 Final line search alpha, max atom move = 1 0.000643774 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81985 | 0.81985 | 0.81985 | 0.0 | 54.89 Neigh | 0.48516 | 0.48516 | 0.48516 | 0.0 | 32.48 Comm | 0.072509 | 0.072509 | 0.072509 | 0.0 | 4.85 Output | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.05 Other | | 0.1147 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 Neighbor list builds = 452 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700744 -2229.8197 -2229.8197 -1219.5519 -234.96385 30.964962 -3454.6568 -2229.8197 0 1700800 -2229.865 -2229.865 -103.94179 70.753148 -158.9382 -223.64032 -2229.865 0 1700900 -2229.8668 -2229.8668 -11.934441 -17.507281 -5.7368594 -12.559184 -2229.8668 0 1701000 -2229.8668 -2229.8668 0.89691004 1.2805257 0.44880549 0.96139895 -2229.8668 0 1701100 -2229.8669 -2229.8669 0.25215642 0.60697759 -0.021463211 0.17095488 -2229.8669 0 1701200 -2229.8669 -2229.8669 0.15106267 0.010102698 0.41514984 0.027935474 -2229.8669 0 1701300 -2229.8669 -2229.8669 0.31277368 0.47322882 0.19767364 0.26741857 -2229.8669 0 1701400 -2229.8669 -2229.8669 0.18635837 0.46953132 0.033307346 0.05623644 -2229.8669 0 1701500 -2229.8669 -2229.8669 0.030424165 -0.391402 -0.010914954 0.49358945 -2229.8669 0 1701600 -2229.8669 -2229.8669 0.0028451855 0.0017066596 -0.000448152 0.0072770487 -2229.8669 0 1701609 -2229.8669 -2229.8669 -0.0061788903 -0.011623287 -0.011120813 0.0042074295 -2229.8669 0 Loop time of 2.51749 on 1 procs for 865 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 = -2229.81970387 -2229.86685373 -2229.86685373 Force two-norm initial, final = 11.6581 9.52556e-05 Force max component initial, final = 11.3909 3.83147e-05 Final line search alpha, max atom move = 1 3.83147e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7659 | 1.7659 | 1.7659 | 0.0 | 70.14 Neigh | 0.43175 | 0.43175 | 0.43175 | 0.0 | 17.15 Comm | 0.10082 | 0.10082 | 0.10082 | 0.0 | 4.00 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.04 Other | | 0.2178 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 350 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701609 -2228.8564 -2228.8564 1520.7138 -1037.492 1210.5561 4389.0772 -2228.8564 0 1701700 -2228.9213 -2228.9213 -13.68786 1.1849144 -16.8556 -25.392893 -2228.9213 0 1701800 -2228.9219 -2228.9219 0.12717304 1.3661764 1.0301115 -2.0147688 -2228.9219 0 1701900 -2228.9219 -2228.9219 -2.4730825 2.8721668 -11.031504 0.74009012 -2228.9219 0 1702000 -2228.9219 -2228.9219 6.2288975 -0.39959861 14.054352 5.0319388 -2228.9219 0 1702100 -2228.9219 -2228.9219 -0.12918767 -0.15640515 -0.17114773 -0.060010119 -2228.9219 0 1702200 -2228.9219 -2228.9219 0.12956369 -0.01933397 0.22389067 0.18413436 -2228.9219 0 1702300 -2228.9219 -2228.9219 -0.031743472 -0.17519079 0.035120629 0.04483975 -2228.9219 0 1702400 -2228.9219 -2228.9219 0.49284792 0.78197077 0.0050497822 0.69152322 -2228.9219 0 1702500 -2228.9219 -2228.9219 0.070742018 0.0066449486 0.14876527 0.056815832 -2228.9219 0 1702600 -2228.9219 -2228.9219 0.046055723 0.043869411 0.055645597 0.038652161 -2228.9219 0 1702700 -2228.9219 -2228.9219 -0.00091027539 -0.0042997794 -0.0073808613 0.0089498145 -2228.9219 0 1702736 -2228.9219 -2228.9219 -0.0018032774 -0.010220026 0.0051566039 -0.00034640989 -2228.9219 0 Loop time of 3.12602 on 1 procs for 1127 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 = -2228.85637928 -2228.92191523 -2228.92191523 Force two-norm initial, final = 15.6826 3.79904e-05 Force max component initial, final = 14.4681 3.37048e-05 Final line search alpha, max atom move = 1 3.37048e-05 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2248 | 2.2248 | 2.2248 | 0.0 | 71.17 Neigh | 0.4986 | 0.4986 | 0.4986 | 0.0 | 15.95 Comm | 0.12708 | 0.12708 | 0.12708 | 0.0 | 4.07 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.04 Other | | 0.2739 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 354 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702736 -2227.8818 -2227.8818 1566.8551 -914.75255 1096.9743 4518.3435 -2227.8818 0 1702800 -2227.9478 -2227.9478 -80.151552 -43.971616 -259.13801 62.654968 -2227.9478 0 1702900 -2227.951 -2227.951 30.688802 39.958561 56.108582 -4.0007354 -2227.951 0 1703000 -2227.951 -2227.951 -2.1758497 -5.3310021 -1.4958245 0.29927767 -2227.951 0 1703100 -2227.951 -2227.951 -2.4051247 -0.59545874 -3.2055986 -3.414317 -2227.951 0 1703200 -2227.951 -2227.951 0.50906724 0.62754491 0.80866701 0.090989804 -2227.951 0 1703300 -2227.951 -2227.951 -0.39320322 -0.70438375 -1.0006915 0.52546563 -2227.951 0 1703400 -2227.951 -2227.951 0.077349547 -0.16247013 0.006828066 0.3876907 -2227.951 0 1703500 -2227.951 -2227.951 -0.012548213 0.030853556 0.0031344525 -0.071632647 -2227.951 0 1703600 -2227.951 -2227.951 0.019304203 0.028730426 0.027070549 0.0021116323 -2227.951 0 1703700 -2227.951 -2227.951 0.0040293527 0.0098651031 0.058768081 -0.056545126 -2227.951 0 1703800 -2227.951 -2227.951 0.073105318 0.0022125551 0.13139598 0.085707418 -2227.951 0 1703900 -2227.951 -2227.951 3.5803926e-05 -0.0020066865 -0.0012078086 0.0033219069 -2227.951 0 1703972 -2227.951 -2227.951 -2.100559e-06 -2.1110183e-06 -6.1732059e-06 1.9825473e-06 -2227.951 0 Loop time of 2.38605 on 1 procs for 1236 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 = -2227.88182348 -2227.95104095 -2227.95104095 Force two-norm initial, final = 15.929 5.62489e-08 Force max component initial, final = 14.8986 2.03602e-08 Final line search alpha, max atom move = 1 2.03602e-08 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6429 | 1.6429 | 1.6429 | 0.0 | 68.85 Neigh | 0.43006 | 0.43006 | 0.43006 | 0.0 | 18.02 Comm | 0.10205 | 0.10205 | 0.10205 | 0.0 | 4.28 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0014985 | 0.0014985 | 0.0014985 | 0.0 | 0.06 Other | | 0.2092 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 388 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703972 -2226.9979 -2226.9979 1424.9577 -792.3067 916.13662 4151.0433 -2226.9979 0 1704000 -2227.0517 -2227.0517 -62.031965 -151.80331 -436.27749 401.98491 -2227.0517 0 1704100 -2227.0564 -2227.0564 3.0498473 -3.1803873 29.584515 -17.254586 -2227.0564 0 1704200 -2227.0567 -2227.0567 -2.9617871 -1.4969198 -6.2103572 -1.1780843 -2227.0567 0 1704300 -2227.0567 -2227.0567 9.3530685 -4.0164715 8.4977491 23.577928 -2227.0567 0 1704400 -2227.0567 -2227.0567 0.14875838 -0.014723168 1.4128492 -0.95185087 -2227.0567 0 1704500 -2227.0567 -2227.0567 -0.099276128 -0.025144249 -0.061022971 -0.21166116 -2227.0567 0 1704600 -2227.0567 -2227.0567 -0.014416322 0.050874799 -0.049537586 -0.04458618 -2227.0567 0 1704700 -2227.0567 -2227.0567 -2.9683221e-05 -3.4074764e-05 7.8201698e-06 -6.279507e-05 -2227.0567 0 1704737 -2227.0567 -2227.0567 0.00025640675 0.0004677478 0.00035875383 -5.7281375e-05 -2227.0567 0 Loop time of 1.58632 on 1 procs for 765 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 = -2226.99789252 -2227.05668228 -2227.05668228 Force two-norm initial, final = 14.5445 1.99367e-06 Force max component initial, final = 13.6918 1.54342e-06 Final line search alpha, max atom move = 1 1.54342e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98581 | 0.98581 | 0.98581 | 0.0 | 62.14 Neigh | 0.391 | 0.391 | 0.391 | 0.0 | 24.65 Comm | 0.07738 | 0.07738 | 0.07738 | 0.0 | 4.88 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.06 Other | | 0.131 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 349 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704737 -2226.2539 -2226.2539 1224.3567 -646.97482 735.47249 3584.5724 -2226.2539 0 1704800 -2226.2958 -2226.2958 -28.448073 -199.83391 18.813143 95.676543 -2226.2958 0 1704900 -2226.2967 -2226.2967 2.3207945 -0.86831185 8.2850731 -0.4543779 -2226.2967 0 1705000 -2226.2968 -2226.2968 -2.2172763 -4.2583647 -0.33028707 -2.0631772 -2226.2968 0 1705100 -2226.2968 -2226.2968 -0.30356907 0.41530697 -0.20838316 -1.117631 -2226.2968 0 1705200 -2226.2968 -2226.2968 0.16763587 0.68690371 -0.36587055 0.18187446 -2226.2968 0 1705300 -2226.2968 -2226.2968 0.02513598 0.040731015 0.20555706 -0.17088013 -2226.2968 0 1705400 -2226.2968 -2226.2968 -0.12327841 -0.30021393 0.19733829 -0.26695958 -2226.2968 0 1705500 -2226.2968 -2226.2968 -0.02159695 -0.068532575 0.0083727992 -0.0046310738 -2226.2968 0 1705600 -2226.2968 -2226.2968 0.0048827251 0.01292989 0.0019340488 -0.00021576393 -2226.2968 0 1705700 -2226.2968 -2226.2968 -0.014002312 -0.018185938 -0.0065951723 -0.017225826 -2226.2968 0 1705800 -2226.2968 -2226.2968 0.00064184182 -0.0012117821 5.0391909e-05 0.0030869156 -2226.2968 0 1705900 -2226.2968 -2226.2968 2.2810286e-07 1.0938556e-07 9.8840401e-07 -4.1348099e-07 -2226.2968 0 1705973 -2226.2968 -2226.2968 -6.4686648e-08 -8.2281557e-08 -3.2345087e-08 -7.9433301e-08 -2226.2968 0 Loop time of 2.78406 on 1 procs for 1236 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 = -2226.25385514 -2226.29677133 -2226.29677133 Force two-norm initial, final = 12.4957 4.45023e-10 Force max component initial, final = 11.8269 2.71565e-10 Final line search alpha, max atom move = 1 2.71565e-10 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8442 | 1.8442 | 1.8442 | 0.0 | 66.24 Neigh | 0.60441 | 0.60441 | 0.60441 | 0.0 | 21.71 Comm | 0.08811 | 0.08811 | 0.08811 | 0.0 | 3.16 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.05 Other | | 0.2457 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 353 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705973 -2225.6761 -2225.6761 984.84931 -468.68942 576.94998 2846.2874 -2225.6761 0 1706000 -2225.6997 -2225.6997 -50.990284 31.557281 -112.28969 -72.238443 -2225.6997 0 1706100 -2225.7027 -2225.7027 -6.7830471 49.088418 -38.301098 -31.136461 -2225.7027 0 1706200 -2225.7028 -2225.7028 1.0379315 3.0109827 0.37103238 -0.26822051 -2225.7028 0 1706300 -2225.7028 -2225.7028 -0.80398951 2.8313673 3.1835846 -8.4269204 -2225.7028 0 1706400 -2225.7028 -2225.7028 -0.50094491 -0.71650137 -0.24966606 -0.53666731 -2225.7028 0 1706500 -2225.7028 -2225.7028 -0.039805613 -0.42817561 0.16202744 0.14673133 -2225.7028 0 1706600 -2225.7028 -2225.7028 -1.2370352 -1.4017132 -1.6092826 -0.70010991 -2225.7028 0 1706700 -2225.7028 -2225.7028 -0.025043252 -0.016885093 -0.022155625 -0.036089038 -2225.7028 0 1706800 -2225.7028 -2225.7028 -0.0045468081 -0.0097148458 -0.004191201 0.00026562246 -2225.7028 0 1706900 -2225.7028 -2225.7028 -0.0044537474 -0.026972469 0.014823627 -0.0012124008 -2225.7028 0 1706972 -2225.7028 -2225.7028 -0.0082700535 -0.00068577401 -0.018065451 -0.0060589358 -2225.7028 0 Loop time of 1.72352 on 1 procs for 999 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 = -2225.67613957 -2225.70283799 -2225.70283799 Force two-norm initial, final = 9.88859 6.33039e-05 Force max component initial, final = 9.3934 5.96312e-05 Final line search alpha, max atom move = 1 5.96312e-05 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.217 | 1.217 | 1.217 | 0.0 | 70.61 Neigh | 0.26862 | 0.26862 | 0.26862 | 0.0 | 15.59 Comm | 0.06908 | 0.06908 | 0.06908 | 0.0 | 4.01 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.07 Other | | 0.1675 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 281 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706972 -2225.2762 -2225.2762 665.74793 -351.74822 389.5162 1959.4758 -2225.2762 0 1707000 -2225.2877 -2225.2877 -112.71241 -35.999813 -183.10784 -119.02959 -2225.2877 0 1707100 -2225.2891 -2225.2891 14.432435 55.108488 -13.104808 1.2936241 -2225.2891 0 1707200 -2225.2892 -2225.2892 0.64632312 2.9622991 4.2523952 -5.275725 -2225.2892 0 1707300 -2225.2892 -2225.2892 -0.65488121 -2.0950859 -0.25685632 0.38729865 -2225.2892 0 1707400 -2225.2892 -2225.2892 0.9386969 2.6635415 -1.8829567 2.0355059 -2225.2892 0 1707500 -2225.2892 -2225.2892 1.6207662 7.6909063 -3.5917759 0.76316829 -2225.2892 0 1707600 -2225.2892 -2225.2892 0.28444637 0.29304382 0.35179874 0.20849654 -2225.2892 0 1707700 -2225.2892 -2225.2892 -0.0027053351 -0.0035719594 -0.0024101593 -0.0021338865 -2225.2892 0 1707722 -2225.2892 -2225.2892 -0.02902538 -0.013162668 -0.042880622 -0.031032849 -2225.2892 0 Loop time of 1.99432 on 1 procs for 750 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 = -2225.2762455 -2225.28917334 -2225.28917334 Force two-norm initial, final = 6.82043 0.000182246 Force max component initial, final = 6.46808 0.000141564 Final line search alpha, max atom move = 1 0.000141564 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2733 | 1.2733 | 1.2733 | 0.0 | 63.85 Neigh | 0.43479 | 0.43479 | 0.43479 | 0.0 | 21.80 Comm | 0.11894 | 0.11894 | 0.11894 | 0.0 | 5.96 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.04 Other | | 0.1662 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 366 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707722 -2225.0589 -2225.0589 371.47881 -168.50549 205.50018 1077.4417 -2225.0589 0 1707800 -2225.0628 -2225.0628 33.830723 23.480022 71.667207 6.3449418 -2225.0628 0 1707900 -2225.0629 -2225.0629 0.44315704 0.52757374 0.34851767 0.4533797 -2225.0629 0 1708000 -2225.0629 -2225.0629 -0.70110124 -1.8177309 0.59486965 -0.8804425 -2225.0629 0 1708100 -2225.0629 -2225.0629 0.15949232 0.15391063 0.1235859 0.20098043 -2225.0629 0 1708200 -2225.0629 -2225.0629 -0.037325067 -0.036776749 -0.0071184618 -0.068079989 -2225.0629 0 1708300 -2225.0629 -2225.0629 -0.0049269364 -0.013431579 0.0063071422 -0.0076563724 -2225.0629 0 1708400 -2225.0629 -2225.0629 -0.013942694 -0.021018365 -0.012507029 -0.0083026881 -2225.0629 0 1708500 -2225.0629 -2225.0629 -1.0058217e-05 -6.8533487e-05 -0.00017379381 0.00021215264 -2225.0629 0 1708600 -2225.0629 -2225.0629 -1.6643795e-05 3.0854456e-05 -5.1334866e-05 -2.9450976e-05 -2225.0629 0 1708643 -2225.0629 -2225.0629 2.6653129e-06 -9.8536184e-06 5.8147703e-06 1.2034787e-05 -2225.0629 0 Loop time of 1.50243 on 1 procs for 921 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 = -2225.05891028 -2225.06285222 -2225.06285222 Force two-norm initial, final = 3.73142 7.84752e-08 Force max component initial, final = 3.55707 3.97316e-08 Final line search alpha, max atom move = 1 3.97316e-08 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1217 | 1.1217 | 1.1217 | 0.0 | 74.66 Neigh | 0.17539 | 0.17539 | 0.17539 | 0.0 | 11.67 Comm | 0.056384 | 0.056384 | 0.056384 | 0.0 | 3.75 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.07 Other | | 0.1478 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 164 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708643 -2225.0247 -2225.0247 62.934122 -30.695027 35.274499 184.22289 -2225.0247 0 1708700 -2225.0248 -2225.0248 -7.5295235 4.4385728 -6.1587146 -20.868429 -2225.0248 0 1708800 -2225.0248 -2225.0248 0.25091456 0.30896085 0.18522025 0.25856258 -2225.0248 0 1708900 -2225.0248 -2225.0248 0.21330225 0.29527938 0.041422273 0.3032051 -2225.0248 0 1709000 -2225.0248 -2225.0248 -0.0821359 0.50426214 -0.031226682 -0.71944316 -2225.0248 0 1709100 -2225.0248 -2225.0248 -0.0015379815 -0.013841336 -0.0031990663 0.012426457 -2225.0248 0 1709200 -2225.0248 -2225.0248 -0.0018468242 -0.001501059 -0.0025401144 -0.0014992993 -2225.0248 0 1709300 -2225.0248 -2225.0248 -0.00012383483 -0.00012157407 -0.00010085345 -0.00014907699 -2225.0248 0 1709340 -2225.0248 -2225.0248 -1.9640027e-07 9.3630379e-07 2.1858401e-06 -3.7113447e-06 -2225.0248 0 Loop time of 1.4696 on 1 procs for 697 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 = -2225.02470657 -2225.02482648 -2225.02482648 Force two-norm initial, final = 0.639483 1.55653e-08 Force max component initial, final = 0.608245 1.22537e-08 Final line search alpha, max atom move = 1 1.22537e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0595 | 1.0595 | 1.0595 | 0.0 | 72.09 Neigh | 0.17104 | 0.17104 | 0.17104 | 0.0 | 11.64 Comm | 0.096112 | 0.096112 | 0.096112 | 0.0 | 6.54 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.05 Other | | 0.1421 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48343 ave 48343 max 48343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48343 Ave neighs/atom = 416.75 Neighbor list builds = 128 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 : 1709340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709340 -2225.1738 -2225.1738 -244.44323 108.03219 -134.79949 -706.56239 -2225.1738 0 1709400 -2225.1754 -2225.1754 -18.461761 -8.589736 -29.073113 -17.722433 -2225.1754 0 1709500 -2225.1754 -2225.1754 -0.90453218 4.1615141 -3.5665048 -3.3086058 -2225.1754 0 1709600 -2225.1754 -2225.1754 -0.97553215 -1.9597758 -0.3017657 -0.66505498 -2225.1754 0 1709700 -2225.1754 -2225.1754 0.79149896 3.5219312 0.37107343 -1.5185077 -2225.1754 0 1709800 -2225.1754 -2225.1754 0.11209408 0.33400117 0.063678136 -0.061397052 -2225.1754 0 1709900 -2225.1754 -2225.1754 -0.025926104 -0.03128692 -0.0075768409 -0.038914552 -2225.1754 0 1710000 -2225.1754 -2225.1754 0.018491155 0.030804019 0.018027265 0.0066421814 -2225.1754 0 1710013 -2225.1754 -2225.1754 -0.0074414742 0.045592835 -0.0089321613 -0.058985097 -2225.1754 0 Loop time of 1.71986 on 1 procs for 673 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 = -2225.17377407 -2225.17544529 -2225.17544529 Force two-norm initial, final = 2.44303 0.000265997 Force max component initial, final = 2.33288 0.000194753 Final line search alpha, max atom move = 1 0.000194753 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2389 | 1.2389 | 1.2389 | 0.0 | 72.04 Neigh | 0.29742 | 0.29742 | 0.29742 | 0.0 | 17.29 Comm | 0.050675 | 0.050675 | 0.050675 | 0.0 | 2.95 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.04 Other | | 0.1319 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 226 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710013 -2225.5057 -2225.5057 -486.66166 296.58378 -268.45298 -1488.1158 -2225.5057 0 1710100 -2225.5136 -2225.5136 3.7418279 8.4505254 56.752833 -53.977874 -2225.5136 0 1710200 -2225.5138 -2225.5138 -3.3166567 0.77161484 -5.3827439 -5.3388409 -2225.5138 0 1710300 -2225.5138 -2225.5138 -3.665371 0.6019118 -4.2997227 -7.298302 -2225.5138 0 1710400 -2225.5138 -2225.5138 -0.32613423 -0.11963591 -0.097569644 -0.76119713 -2225.5138 0 1710500 -2225.5138 -2225.5138 -0.21571972 -0.46148459 -0.0069279045 -0.17874667 -2225.5138 0 1710600 -2225.5138 -2225.5138 0.10673179 0.017460748 0.13470472 0.16802989 -2225.5138 0 1710678 -2225.5138 -2225.5138 -0.046163405 -0.04023766 -0.067308689 -0.030943865 -2225.5138 0 Loop time of 1.55562 on 1 procs for 665 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 = -2225.50573741 -2225.51384229 -2225.51384229 Force two-norm initial, final = 5.18348 0.000288242 Force max component initial, final = 4.91308 0.0002222 Final line search alpha, max atom move = 1 0.0002222 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95781 | 0.95781 | 0.95781 | 0.0 | 61.57 Neigh | 0.3899 | 0.3899 | 0.3899 | 0.0 | 25.06 Comm | 0.059102 | 0.059102 | 0.059102 | 0.0 | 3.80 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.05 Other | | 0.1478 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 322 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710678 -2226.0177 -2226.0177 -789.38101 369.55989 -434.85983 -2302.8431 -2226.0177 0 1710700 -2226.0341 -2226.0341 -2.4955924 -192.04174 57.754992 126.79997 -2226.0341 0 1710800 -2226.0368 -2226.0368 116.46201 172.01246 -17.961799 195.33538 -2226.0368 0 1710900 -2226.037 -2226.037 2.613583 21.184255 -10.714389 -2.6291169 -2226.037 0 1711000 -2226.037 -2226.037 -1.7353902 -11.840937 9.8610326 -3.2262658 -2226.037 0 1711100 -2226.0371 -2226.0371 -2.2834836 -3.1126818 -5.1457206 1.4079517 -2226.0371 0 1711200 -2226.0371 -2226.0371 0.58126236 1.6096281 0.057527445 0.076631486 -2226.0371 0 1711300 -2226.0371 -2226.0371 0.067625646 1.472319 -0.88455131 -0.38489072 -2226.0371 0 1711400 -2226.0371 -2226.0371 0.022219248 -0.56059127 0.48687436 0.14037465 -2226.0371 0 1711500 -2226.0371 -2226.0371 0.026415612 0.041061543 0.021612444 0.016572849 -2226.0371 0 1711532 -2226.0371 -2226.0371 0.0050970352 -0.020320756 0.030166247 0.005445614 -2226.0371 0 Loop time of 2.05522 on 1 procs for 854 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 = -2226.0177196 -2226.0370558 -2226.0370558 Force two-norm initial, final = 7.97737 0.000126247 Force max component initial, final = 7.60207 9.95674e-05 Final line search alpha, max atom move = 1 9.95674e-05 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3081 | 1.3081 | 1.3081 | 0.0 | 63.65 Neigh | 0.4901 | 0.4901 | 0.4901 | 0.0 | 23.85 Comm | 0.096602 | 0.096602 | 0.096602 | 0.0 | 4.70 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.05 Other | | 0.1591 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 430 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711532 -2226.6991 -2226.6991 -1010.5054 518.93931 -598.50584 -2951.9498 -2226.6991 0 1711600 -2226.7312 -2226.7312 -96.730816 -29.502453 -144.46949 -116.2205 -2226.7312 0 1711700 -2226.7327 -2226.7327 6.7869765 44.463702 -5.9548448 -18.147927 -2226.7327 0 1711800 -2226.7327 -2226.7327 -0.80221697 -1.7711044 -3.6982054 3.0626588 -2226.7327 0 1711900 -2226.7327 -2226.7327 -0.76172895 -0.62624392 -0.9938881 -0.66505483 -2226.7327 0 1712000 -2226.7327 -2226.7327 0.1554337 0.11734206 0.28998993 0.058969098 -2226.7327 0 1712100 -2226.7327 -2226.7327 -0.0071626514 -0.054031327 0.10230752 -0.06976415 -2226.7327 0 1712200 -2226.7327 -2226.7327 0.018953273 0.041376762 0.028713867 -0.013230809 -2226.7327 0 1712300 -2226.7327 -2226.7327 -2.1898648e-06 1.9128665e-05 1.1366139e-05 -3.7064399e-05 -2226.7327 0 1712400 -2226.7327 -2226.7327 -1.5677978e-07 -1.4155275e-07 -1.7791928e-07 -1.5086732e-07 -2226.7327 0 1712479 -2226.7327 -2226.7327 7.8019067e-08 3.8823484e-08 1.479856e-07 4.7248112e-08 -2226.7327 0 Loop time of 2.79639 on 1 procs for 947 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 = -2226.69913019 -2226.73271818 -2226.73271818 Force two-norm initial, final = 10.2817 6.36509e-10 Force max component initial, final = 9.7431 4.88335e-10 Final line search alpha, max atom move = 1 4.88335e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8527 | 1.8527 | 1.8527 | 0.0 | 66.25 Neigh | 0.56933 | 0.56933 | 0.56933 | 0.0 | 20.36 Comm | 0.15823 | 0.15823 | 0.15823 | 0.0 | 5.66 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0056243 | 0.0056243 | 0.0056243 | 0.0 | 0.20 Other | | 0.2103 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 350 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712479 -2227.5295 -2227.5295 -1216.8019 633.04931 -753.75568 -3529.6994 -2227.5295 0 1712500 -2227.5722 -2227.5722 305.37728 -4.4710704 493.80158 426.80131 -2227.5722 0 1712600 -2227.578 -2227.578 -4.4928904 1.4255048 -4.6303506 -10.273825 -2227.578 0 1712700 -2227.5782 -2227.5782 -2.1112239 -3.1598735 -3.2150751 0.041276887 -2227.5782 0 1712800 -2227.5783 -2227.5783 -17.358811 13.423586 -36.721708 -28.778311 -2227.5783 0 1712900 -2227.5783 -2227.5783 1.7347209 -3.8370126 2.6048594 6.436316 -2227.5783 0 1713000 -2227.5783 -2227.5783 -3.0978848 -2.7875605 -4.2147474 -2.2913465 -2227.5783 0 1713100 -2227.5783 -2227.5783 -0.12855047 -0.17169428 -0.12872842 -0.085228713 -2227.5783 0 1713127 -2227.5783 -2227.5783 0.03418139 0.061812956 0.023002088 0.017729126 -2227.5783 0 Loop time of 2.4431 on 1 procs for 648 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 = -2227.52949639 -2227.57826215 -2227.57826215 Force two-norm initial, final = 12.3247 0.000266047 Force max component initial, final = 11.6472 0.000203894 Final line search alpha, max atom move = 1 0.000203894 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.381 | 1.381 | 1.381 | 0.0 | 56.53 Neigh | 0.74203 | 0.74203 | 0.74203 | 0.0 | 30.37 Comm | 0.12006 | 0.12006 | 0.12006 | 0.0 | 4.91 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0052199 | 0.0052199 | 0.0052199 | 0.0 | 0.21 Other | | 0.1946 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 426 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713127 -2228.4692 -2228.4692 -1381.1174 741.95314 -906.42805 -3978.8774 -2228.4692 0 1713200 -2228.5276 -2228.5276 0.47272218 167.46199 36.833799 -202.87762 -2228.5276 0 1713300 -2228.5301 -2228.5301 -6.8831269 2.0939001 -31.385659 8.642378 -2228.5301 0 1713400 -2228.5302 -2228.5302 -3.6774818 -4.8289668 -10.872313 4.6688348 -2228.5302 0 1713500 -2228.5302 -2228.5302 0.0060830854 -0.20380695 -0.41675387 0.63881008 -2228.5302 0 1713600 -2228.5302 -2228.5302 -0.22286771 -0.27813976 -0.30077933 -0.089684044 -2228.5302 0 1713700 -2228.5302 -2228.5302 -0.77978843 -1.4168631 -0.23371936 -0.68878285 -2228.5302 0 1713800 -2228.5302 -2228.5302 0.015797272 -0.010471378 -0.41433137 0.47219456 -2228.5302 0 1713900 -2228.5302 -2228.5302 0.010308505 -0.25713032 0.20330842 0.084747418 -2228.5302 0 1714000 -2228.5302 -2228.5302 0.031355226 0.018093512 0.05022269 0.025749474 -2228.5302 0 1714100 -2228.5302 -2228.5302 0.00095419043 0.0027403571 0.00010104676 2.1167415e-05 -2228.5302 0 1714200 -2228.5302 -2228.5302 1.7827333e-05 -2.4644667e-05 -2.5413122e-05 0.00010353979 -2228.5302 0 1714300 -2228.5302 -2228.5302 -9.9573621e-08 5.1590365e-07 -6.0700745e-07 -2.0761706e-07 -2228.5302 0 1714394 -2228.5302 -2228.5302 -2.3608755e-07 -1.7215007e-07 -1.1724427e-06 6.3633016e-07 -2228.5302 0 Loop time of 4.70243 on 1 procs for 1267 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 = -2228.46915724 -2228.53022513 -2228.53022513 Force two-norm initial, final = 13.9385 4.50976e-09 Force max component initial, final = 13.1256 3.86674e-09 Final line search alpha, max atom move = 1 3.86674e-09 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2094 | 3.2094 | 3.2094 | 0.0 | 68.25 Neigh | 0.83799 | 0.83799 | 0.83799 | 0.0 | 17.82 Comm | 0.20779 | 0.20779 | 0.20779 | 0.0 | 4.42 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.03 Other | | 0.4454 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 384 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714394 -2229.4424 -2229.4424 -1375.5539 891.15488 -1018.8086 -3999.0079 -2229.4424 0 1714400 -2229.4837 -2229.4837 -953.3629 -677.75109 -1298.3605 -883.9771 -2229.4837 0 1714500 -2229.5053 -2229.5053 -28.928731 -33.531888 24.989439 -78.243745 -2229.5053 0 1714600 -2229.5056 -2229.5056 -6.4986851 -6.2471228 -10.175858 -3.0730743 -2229.5056 0 1714700 -2229.5056 -2229.5056 4.0081952 3.5871 0.06770037 8.3697851 -2229.5056 0 1714800 -2229.5056 -2229.5056 -0.88081964 -0.73067376 -0.54192408 -1.3698611 -2229.5056 0 1714900 -2229.5056 -2229.5056 -0.14840528 -0.46167396 -0.72374048 0.74019859 -2229.5056 0 1714971 -2229.5056 -2229.5056 -0.1502345 -0.58376918 -0.023657002 0.15672268 -2229.5056 0 Loop time of 2.05417 on 1 procs for 577 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.44236151 -2229.50563465 -2229.50563465 Force two-norm initial, final = 14.184 0.00201717 Force max component initial, final = 13.1879 0.00192427 Final line search alpha, max atom move = 1 0.00192427 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2186 | 1.2186 | 1.2186 | 0.0 | 59.32 Neigh | 0.60464 | 0.60464 | 0.60464 | 0.0 | 29.43 Comm | 0.063685 | 0.063685 | 0.063685 | 0.0 | 3.10 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.03 Other | | 0.1665 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 344 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714971 -2230.3212 -2230.3212 -1240.7847 974.77387 -1104.6886 -3592.4394 -2230.3212 0 1715000 -2230.3665 -2230.3665 232.598 209.27958 295.39426 193.12015 -2230.3665 0 1715100 -2230.3714 -2230.3714 -12.309918 -17.504579 -15.161782 -4.2633917 -2230.3714 0 1715200 -2230.3718 -2230.3718 0.19654194 3.1286939 -3.116138 0.57706998 -2230.3718 0 1715300 -2230.3718 -2230.3718 11.660093 12.073024 11.621573 11.285682 -2230.3718 0 1715400 -2230.3718 -2230.3718 -0.55159851 -2.590213 0.63885061 0.29656691 -2230.3718 0 1715500 -2230.3718 -2230.3718 0.016666809 -0.216206 0.16760872 0.098597712 -2230.3718 0 1715600 -2230.3718 -2230.3718 -0.36230519 -0.53658223 -0.16236198 -0.38797137 -2230.3718 0 1715700 -2230.3718 -2230.3718 0.0033059069 -0.017386396 0.02011749 0.0071866265 -2230.3718 0 1715720 -2230.3718 -2230.3718 -0.0056396102 -0.00092882677 -0.016748174 0.00075816978 -2230.3718 0 Loop time of 2.59645 on 1 procs for 749 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 = -2230.32119488 -2230.37178461 -2230.37178461 Force two-norm initial, final = 13.028 0.000102638 Force max component initial, final = 11.8435 5.52073e-05 Final line search alpha, max atom move = 1 5.52073e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6755 | 1.6755 | 1.6755 | 0.0 | 64.53 Neigh | 0.58032 | 0.58032 | 0.58032 | 0.0 | 22.35 Comm | 0.10659 | 0.10659 | 0.10659 | 0.0 | 4.11 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.03 Other | | 0.233 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 330 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715720 -2230.9231 -2230.9231 -814.71984 1051.2917 -1109.7209 -2385.7303 -2230.9231 0 1715800 -2230.9453 -2230.9453 -104.71529 -238.60058 -65.787516 -9.757778 -2230.9453 0 1715900 -2230.9461 -2230.9461 -52.538219 -83.402639 13.671788 -87.883806 -2230.9461 0 1716000 -2230.9461 -2230.9461 0.13940906 5.6351423 -5.9871962 0.77028117 -2230.9461 0 1716100 -2230.9461 -2230.9461 2.3848068 0.96022659 -0.14019203 6.3343858 -2230.9461 0 1716200 -2230.9461 -2230.9461 -0.46417504 1.127387 0.0035736393 -2.5234858 -2230.9461 0 1716300 -2230.9461 -2230.9461 -0.049300727 -0.050236182 -0.054468606 -0.043197393 -2230.9461 0 1716400 -2230.9461 -2230.9461 0.00068359946 0.00040617219 -0.00024856885 0.0018931951 -2230.9461 0 1716500 -2230.9461 -2230.9461 0.00031967571 0.00029767765 0.00031800518 0.0003433443 -2230.9461 0 1716600 -2230.9461 -2230.9461 8.3655299e-07 -1.9965372e-06 -9.6639607e-07 5.4725922e-06 -2230.9461 0 1716700 -2230.9461 -2230.9461 -5.265541e-07 -5.84921e-07 -5.9368949e-07 -4.0105183e-07 -2230.9461 0 1716735 -2230.9461 -2230.9461 3.3749723e-08 4.2835031e-08 2.582501e-08 3.2589129e-08 -2230.9461 0 Loop time of 2.56942 on 1 procs for 1015 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 = -2230.92306743 -2230.94613424 -2230.94613424 Force two-norm initial, final = 9.48254 2.81581e-10 Force max component initial, final = 7.86317 1.41129e-10 Final line search alpha, max atom move = 1 1.41129e-10 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7481 | 1.7481 | 1.7481 | 0.0 | 68.04 Neigh | 0.44899 | 0.44899 | 0.44899 | 0.0 | 17.47 Comm | 0.12292 | 0.12292 | 0.12292 | 0.0 | 4.78 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.05 Other | | 0.248 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 330 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716735 -2231.0373 -2231.0373 -118.14206 1085.4451 -1004.5123 -435.35896 -2231.0373 0 1716800 -2231.0385 -2231.0385 20.456158 33.119127 28.632462 -0.38311389 -2231.0385 0 1716900 -2231.0386 -2231.0386 -2.8532362 -2.1798521 -5.0573393 -1.3225173 -2231.0386 0 1717000 -2231.0386 -2231.0386 2.5353819 1.1905219 3.1774026 3.2382211 -2231.0386 0 1717100 -2231.0386 -2231.0386 0.4872648 0.13240154 0.44256247 0.88683039 -2231.0386 0 1717200 -2231.0386 -2231.0386 -0.17459565 -0.21534516 -0.10699198 -0.2014498 -2231.0386 0 1717229 -2231.0386 -2231.0386 0.038306696 -0.024667703 0.054167574 0.085420219 -2231.0386 0 Loop time of 1.59267 on 1 procs for 494 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 = -2231.03728813 -2231.03856865 -2231.03856865 Force two-norm initial, final = 5.0894 0.000349233 Force max component initial, final = 3.57694 0.000281496 Final line search alpha, max atom move = 1 0.000281496 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0877 | 1.0877 | 1.0877 | 0.0 | 68.30 Neigh | 0.26307 | 0.26307 | 0.26307 | 0.0 | 16.52 Comm | 0.077745 | 0.077745 | 0.077745 | 0.0 | 4.88 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.03 Other | | 0.1635 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48546 ave 48546 max 48546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48546 Ave neighs/atom = 418.5 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717229 -2230.525 -2230.525 778.36212 1011.9378 -794.5466 2117.6951 -2230.525 0 1717300 -2230.5412 -2230.5412 70.348303 43.091714 158.20683 9.7463668 -2230.5412 0 1717400 -2230.5415 -2230.5415 4.1863668 2.8049038 10.069297 -0.31510064 -2230.5415 0 1717500 -2230.5415 -2230.5415 1.8293565 2.8347237 -1.5656835 4.2190292 -2230.5415 0 1717600 -2230.5416 -2230.5416 0.35942462 -0.75033774 0.43892771 1.3896839 -2230.5416 0 1717700 -2230.5416 -2230.5416 0.018273907 0.071609704 -0.53234578 0.5155578 -2230.5416 0 1717784 -2230.5416 -2230.5416 0.29111682 0.33639762 0.13557328 0.40137956 -2230.5416 0 Loop time of 2.14871 on 1 procs for 555 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 = -2230.52503983 -2230.5415504 -2230.5415504 Force two-norm initial, final = 8.29626 0.00184785 Force max component initial, final = 6.97841 0.00132262 Final line search alpha, max atom move = 1 0.00132262 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3824 | 1.3824 | 1.3824 | 0.0 | 64.34 Neigh | 0.54781 | 0.54781 | 0.54781 | 0.0 | 25.50 Comm | 0.049206 | 0.049206 | 0.049206 | 0.0 | 2.29 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.03 Other | | 0.1685 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 286 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717784 -2229.4244 -2229.4244 1678.8991 836.29744 -537.73584 4738.1357 -2229.4244 0 1717800 -2229.4868 -2229.4868 -1257.7531 -2492.7132 -397.81973 -882.72624 -2229.4868 0 1717900 -2229.5006 -2229.5006 -16.738908 -74.955909 -157.95808 182.69727 -2229.5006 0 1718000 -2229.5011 -2229.5011 1.7100325 2.2750909 1.300146 1.5548605 -2229.5011 0 1718100 -2229.5011 -2229.5011 -8.4515809 -7.0481902 -0.26507428 -18.041478 -2229.5011 0 1718200 -2229.5011 -2229.5011 0.39509117 1.3461357 -2.3550855 2.1942233 -2229.5011 0 1718300 -2229.5011 -2229.5011 -0.072263078 -0.23265532 -0.14947741 0.16534349 -2229.5011 0 1718400 -2229.5011 -2229.5011 -0.011963168 -0.028667181 0.017666406 -0.02488873 -2229.5011 0 1718446 -2229.5011 -2229.5011 -0.024846871 -0.031395369 -0.0076419993 -0.035503246 -2229.5011 0 Loop time of 1.99399 on 1 procs for 662 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 = -2229.42439834 -2229.50108407 -2229.50108407 Force two-norm initial, final = 16.2856 0.000159638 Force max component initial, final = 15.6158 0.000117002 Final line search alpha, max atom move = 1 0.000117002 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2331 | 1.2331 | 1.2331 | 0.0 | 61.84 Neigh | 0.49864 | 0.49864 | 0.49864 | 0.0 | 25.01 Comm | 0.068115 | 0.068115 | 0.068115 | 0.0 | 3.42 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.04 Other | | 0.1933 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 334 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718446 -2227.943 -2227.943 2327.1944 537.08312 -289.12707 6733.6272 -2227.943 0 1718500 -2228.0856 -2228.0856 207.29629 201.94527 121.19063 298.75297 -2228.0856 0 1718600 -2228.0908 -2228.0908 16.081762 63.241435 12.773762 -27.769911 -2228.0908 0 1718700 -2228.0908 -2228.0908 7.3886543 4.9818719 -30.521983 47.706074 -2228.0908 0 1718800 -2228.0909 -2228.0909 -5.39804 0.90601502 -6.1607673 -10.939368 -2228.0909 0 1718900 -2228.0909 -2228.0909 -1.1910671 0.14645732 -1.5564409 -2.1632178 -2228.0909 0 1719000 -2228.0909 -2228.0909 0.010503247 0.015396463 -0.0013372901 0.017450567 -2228.0909 0 1719100 -2228.0909 -2228.0909 0.1331834 0.0013942093 0.045651034 0.35250495 -2228.0909 0 1719200 -2228.0909 -2228.0909 0.0092009418 -0.013375509 0.030558681 0.010419654 -2228.0909 0 1719300 -2228.0909 -2228.0909 0.025591273 0.005851341 0.051678058 0.01924442 -2228.0909 0 1719400 -2228.0909 -2228.0909 -0.009718135 0.021109203 0.0052532802 -0.055516888 -2228.0909 0 1719500 -2228.0909 -2228.0909 -0.00047545263 -0.0027030177 0.0029899401 -0.0017132803 -2228.0909 0 1719600 -2228.0909 -2228.0909 -0.00015852908 0.00032590595 -0.00073201672 -6.9476471e-05 -2228.0909 0 1719700 -2228.0909 -2228.0909 -3.5290283e-07 -1.0585816e-05 2.2715295e-06 7.2555777e-06 -2228.0909 0 1719800 -2228.0909 -2228.0909 -3.661375e-08 2.3736135e-07 -1.8815164e-07 -1.5905097e-07 -2228.0909 0 1719802 -2228.0909 -2228.0909 -2.3128306e-08 -3.788013e-08 -1.4716378e-08 -1.6788411e-08 -2228.0909 0 Loop time of 4.07249 on 1 procs for 1356 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 = -2227.9430303 -2228.09085846 -2228.09085846 Force two-norm initial, final = 22.7618 2.73716e-10 Force max component initial, final = 22.1996 1.24951e-10 Final line search alpha, max atom move = 1 1.24951e-10 Iterations, force evaluations = 1356 2712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8409 | 2.8409 | 2.8409 | 0.0 | 69.76 Neigh | 0.71844 | 0.71844 | 0.71844 | 0.0 | 17.64 Comm | 0.18188 | 0.18188 | 0.18188 | 0.0 | 4.47 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 0.04 Other | | 0.3294 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 376 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719802 -2226.3227 -2226.3227 2651.5562 195.98436 -71.215755 7829.8999 -2226.3227 0 1719900 -2226.5131 -2226.5131 -322.25442 -369.24591 -387.7721 -209.74523 -2226.5131 0 1720000 -2226.5142 -2226.5142 -17.604616 8.2774171 -36.100531 -24.990734 -2226.5142 0 1720100 -2226.5144 -2226.5144 -8.50044 13.168253 -22.866271 -15.803301 -2226.5144 0 1720200 -2226.5144 -2226.5144 2.1015731 -3.5162856 5.0197871 4.8012177 -2226.5144 0 1720300 -2226.5144 -2226.5144 1.0221145 1.2273664 0.47125303 1.3677241 -2226.5144 0 1720400 -2226.5144 -2226.5144 3.9308313 3.597883 5.3844165 2.8101945 -2226.5144 0 1720468 -2226.5144 -2226.5144 0.08220255 -0.042459781 0.037541631 0.2515258 -2226.5144 0 Loop time of 2.84237 on 1 procs for 666 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 = -2226.32265048 -2226.51437609 -2226.51437609 Force two-norm initial, final = 26.3723 0.000961338 Force max component initial, final = 25.8253 0.00082954 Final line search alpha, max atom move = 1 0.00082954 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5627 | 1.5627 | 1.5627 | 0.0 | 54.98 Neigh | 0.86074 | 0.86074 | 0.86074 | 0.0 | 30.28 Comm | 0.13444 | 0.13444 | 0.13444 | 0.0 | 4.73 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.03 Other | | 0.2834 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 464 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720468 -2224.7368 -2224.7368 2706.9225 -56.754553 56.814728 8120.7073 -2224.7368 0 1720500 -2224.9237 -2224.9237 -180.01879 -309.91359 43.293583 -273.43635 -2224.9237 0 1720600 -2224.9363 -2224.9363 43.157452 282.72711 28.203177 -181.45793 -2224.9363 0 1720700 -2224.9367 -2224.9367 -2.9321707 -0.10835033 -1.9475224 -6.7406392 -2224.9367 0 1720800 -2224.9367 -2224.9367 -0.83065404 2.6768768 -4.38359 -0.78524889 -2224.9367 0 1720900 -2224.9367 -2224.9367 0.44159737 3.1114732 -2.0052605 0.2185794 -2224.9367 0 1720978 -2224.9367 -2224.9367 0.087865752 0.031892787 0.13461063 0.097093839 -2224.9367 0 Loop time of 2.1044 on 1 procs for 510 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 = -2224.73677316 -2224.93671527 -2224.93671527 Force two-norm initial, final = 27.3395 0.000825954 Force max component initial, final = 26.7985 0.000444436 Final line search alpha, max atom move = 1 0.000444436 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1135 | 1.1135 | 1.1135 | 0.0 | 52.91 Neigh | 0.72477 | 0.72477 | 0.72477 | 0.0 | 34.44 Comm | 0.066961 | 0.066961 | 0.066961 | 0.0 | 3.18 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.03 Other | | 0.1984 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 390 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720978 -2223.2764 -2223.2764 2563.384 -217.52091 103.6766 7803.9964 -2223.2764 0 1721000 -2223.4374 -2223.4374 -23.30925 -129.74231 95.481535 -35.66698 -2223.4374 0 1721100 -2223.4576 -2223.4576 -15.347611 17.256524 -3.1753802 -60.123978 -2223.4576 0 1721200 -2223.4582 -2223.4582 -0.55010049 -0.47761057 2.885267 -4.0579579 -2223.4582 0 1721300 -2223.4583 -2223.4583 -0.45690047 -1.8660408 5.8572763 -5.3619369 -2223.4583 0 1721400 -2223.4583 -2223.4583 -36.827825 -21.885665 -35.218896 -53.378914 -2223.4583 0 1721500 -2223.4583 -2223.4583 0.89652254 1.2710815 0.068184854 1.3503013 -2223.4583 0 1721588 -2223.4583 -2223.4583 -0.052480463 0.084352192 -0.0030505712 -0.23874301 -2223.4583 0 Loop time of 2.67902 on 1 procs for 610 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 = -2223.27641373 -2223.45826836 -2223.45826836 Force two-norm initial, final = 26.2821 0.000883706 Force max component initial, final = 25.7674 0.000788254 Final line search alpha, max atom move = 1 0.000788254 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6367 | 1.6367 | 1.6367 | 0.0 | 61.09 Neigh | 0.7099 | 0.7099 | 0.7099 | 0.0 | 26.50 Comm | 0.092383 | 0.092383 | 0.092383 | 0.0 | 3.45 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.03 Other | | 0.2391 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 328 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721588 -2221.9841 -2221.9841 2342.6616 -316.69658 145.48 7199.2014 -2221.9841 0 1721600 -2222.106 -2222.106 -354.14105 -322.865 -365.64796 -373.9102 -2222.106 0 1721700 -2222.1355 -2222.1355 -37.03056 -84.24512 -47.589256 20.742694 -2222.1355 0 1721800 -2222.136 -2222.136 -15.472125 9.4757321 -15.96292 -39.929187 -2222.136 0 1721900 -2222.1361 -2222.1361 -10.133614 -20.438441 -10.550401 0.58799818 -2222.1361 0 1722000 -2222.1361 -2222.1361 -0.24947327 0.13983779 -0.55745949 -0.33079812 -2222.1361 0 1722100 -2222.1361 -2222.1361 -0.13793529 0.40022543 -0.6656128 -0.14841851 -2222.1361 0 1722200 -2222.1361 -2222.1361 -0.04945725 0.21853301 -1.7249427 1.3580379 -2222.1361 0 1722300 -2222.1361 -2222.1361 0.11450827 -0.2370787 0.32103018 0.25957331 -2222.1361 0 1722400 -2222.1361 -2222.1361 0.071858796 0.00016230063 0.4079819 -0.19256781 -2222.1361 0 1722500 -2222.1361 -2222.1361 0.018635452 0.028696973 0.0091841898 0.018025192 -2222.1361 0 1722521 -2222.1361 -2222.1361 0.0091018392 0.11434809 -0.087375662 0.00033308626 -2222.1361 0 Loop time of 4.04604 on 1 procs for 933 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 = -2221.98405112 -2222.13606309 -2222.13606309 Force two-norm initial, final = 24.2523 0.000496848 Force max component initial, final = 23.7834 0.000377988 Final line search alpha, max atom move = 1 0.000377988 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6584 | 2.6584 | 2.6584 | 0.0 | 65.70 Neigh | 0.91344 | 0.91344 | 0.91344 | 0.0 | 22.58 Comm | 0.18282 | 0.18282 | 0.18282 | 0.0 | 4.52 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.03 Other | | 0.2899 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48311 ave 48311 max 48311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48311 Ave neighs/atom = 416.474 Neighbor list builds = 408 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722521 -2220.878 -2220.878 2003.6786 -373.98353 151.87715 6233.1421 -2220.878 0 1722600 -2220.9899 -2220.9899 261.6405 613.58237 145.91782 25.421296 -2220.9899 0 1722700 -2220.9938 -2220.9938 -9.5648443 -26.458626 -4.9673617 2.7314548 -2220.9938 0 1722800 -2220.9939 -2220.9939 -1.3758228 -1.8377505 -1.2539378 -1.03578 -2220.9939 0 1722900 -2220.994 -2220.994 -1.1864054 -1.211739 -0.99603789 -1.3514392 -2220.994 0 1723000 -2220.994 -2220.994 -0.062107254 -0.074860469 -0.058152024 -0.053309268 -2220.994 0 1723100 -2220.994 -2220.994 -0.086220097 -0.0730091 -0.063063795 -0.1225874 -2220.994 0 1723200 -2220.994 -2220.994 -0.10285968 -0.18611847 -0.034978555 -0.087482013 -2220.994 0 1723300 -2220.994 -2220.994 -0.0059532181 -0.050160171 0.019736494 0.012564023 -2220.994 0 1723400 -2220.994 -2220.994 0.0027703497 0.0060268033 -0.0069311809 0.0092154267 -2220.994 0 1723500 -2220.994 -2220.994 5.0011182e-05 9.8116381e-05 5.1127354e-05 7.8981083e-07 -2220.994 0 1723600 -2220.994 -2220.994 3.7034372e-05 5.4377277e-05 4.3774498e-05 1.295134e-05 -2220.994 0 1723619 -2220.994 -2220.994 -2.751621e-06 -6.8967787e-05 7.2488544e-05 -1.177562e-05 -2220.994 0 Loop time of 4.45687 on 1 procs for 1098 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 = -2220.8779958 -2220.99396407 -2220.99396407 Force two-norm initial, final = 21.0255 3.45843e-07 Force max component initial, final = 20.6026 2.39695e-07 Final line search alpha, max atom move = 1 2.39695e-07 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0416 | 3.0416 | 3.0416 | 0.0 | 68.25 Neigh | 0.85555 | 0.85555 | 0.85555 | 0.0 | 19.20 Comm | 0.18449 | 0.18449 | 0.18449 | 0.0 | 4.14 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0014777 | 0.0014777 | 0.0014777 | 0.0 | 0.03 Other | | 0.3734 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 354 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723619 -2219.9523 -2219.9523 1674.8403 -380.40609 127.74664 5277.1804 -2219.9523 0 1723700 -2220.034 -2220.034 -24.672582 45.710596 -126.1089 6.3805583 -2220.034 0 1723800 -2220.0357 -2220.0357 18.966943 13.726296 -2.9960332 46.170568 -2220.0357 0 1723900 -2220.036 -2220.036 11.717984 11.786662 1.4382769 21.929011 -2220.036 0 1724000 -2220.0361 -2220.0361 0.4974218 -2.1736361 0.27384571 3.3920558 -2220.0361 0 1724100 -2220.0361 -2220.0361 0.69591642 0.42760909 0.66404617 0.996094 -2220.0361 0 1724200 -2220.0361 -2220.0361 -0.58157737 0.61906797 -0.28179455 -2.0820055 -2220.0361 0 1724300 -2220.0361 -2220.0361 0.03118296 -0.05122838 0.11617734 0.028599924 -2220.0361 0 1724400 -2220.0361 -2220.0361 -0.00040663381 -0.0031049753 0.0035208926 -0.0016358188 -2220.0361 0 1724500 -2220.0361 -2220.0361 0.0018459127 0.0015685794 0.0042138019 -0.0002446431 -2220.0361 0 1724596 -2220.0361 -2220.0361 -0.013797871 -0.011386952 -0.019911641 -0.010095021 -2220.0361 0 Loop time of 4.14167 on 1 procs for 977 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 = -2219.95233126 -2220.03606124 -2220.03606124 Force two-norm initial, final = 17.8153 8.50366e-05 Force max component initial, final = 17.4507 6.58676e-05 Final line search alpha, max atom move = 1 6.58676e-05 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6335 | 2.6335 | 2.6335 | 0.0 | 63.59 Neigh | 0.98012 | 0.98012 | 0.98012 | 0.0 | 23.66 Comm | 0.1673 | 0.1673 | 0.1673 | 0.0 | 4.04 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 0.03 Other | | 0.3593 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 424 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724596 -2219.2029 -2219.2029 1327.0131 -381.23456 92.027719 4270.2462 -2219.2029 0 1724600 -2219.2099 -2219.2099 -2001.1237 -3239.1084 -3433.0929 668.83037 -2219.2099 0 1724700 -2219.2583 -2219.2583 -86.693216 21.503124 -160.28677 -121.296 -2219.2583 0 1724800 -2219.2587 -2219.2587 0.66006661 9.2582869 11.113098 -18.391185 -2219.2587 0 1724900 -2219.2587 -2219.2587 0.39164489 -5.7893656 6.9943963 -0.030096021 -2219.2587 0 1725000 -2219.2588 -2219.2588 1.7934208 1.8433885 1.8437806 1.6930933 -2219.2588 0 1725100 -2219.2588 -2219.2588 -2.6940127 -5.3419812 0.81922701 -3.5592839 -2219.2588 0 1725116 -2219.2588 -2219.2588 -0.065914679 -0.055830553 -0.090286755 -0.05162673 -2219.2588 0 Loop time of 2.61727 on 1 procs for 520 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 = -2219.20286275 -2219.2587518 -2219.2587518 Force two-norm initial, final = 14.4382 0.000504834 Force max component initial, final = 14.1266 0.000298768 Final line search alpha, max atom move = 1 0.000298768 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4236 | 1.4236 | 1.4236 | 0.0 | 54.39 Neigh | 0.83698 | 0.83698 | 0.83698 | 0.0 | 31.98 Comm | 0.1311 | 0.1311 | 0.1311 | 0.0 | 5.01 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.03 Other | | 0.2247 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 358 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725116 -2218.6225 -2218.6225 1027.9146 -320.51477 81.842982 3322.4154 -2218.6225 0 1725200 -2218.6558 -2218.6558 -85.132383 -149.60664 18.844133 -124.63464 -2218.6558 0 1725300 -2218.6566 -2218.6566 11.939847 7.3258595 6.7886755 21.705007 -2218.6566 0 1725400 -2218.6566 -2218.6566 -8.1334719 -20.575457 5.3011445 -9.1261035 -2218.6566 0 1725500 -2218.6566 -2218.6566 -9.6386072 -2.2128903 -7.3527171 -19.350214 -2218.6566 0 1725600 -2218.6566 -2218.6566 0.059773755 0.0026697005 -0.0018215521 0.17847312 -2218.6566 0 1725700 -2218.6566 -2218.6566 0.015513764 0.039580776 -0.044593834 0.05155435 -2218.6566 0 1725800 -2218.6566 -2218.6566 0.0034555841 0.0056427344 0.003340835 0.0013831828 -2218.6566 0 1725868 -2218.6566 -2218.6566 3.8483622e-05 -0.0072526422 0.0023879061 0.004980187 -2218.6566 0 Loop time of 3.34976 on 1 procs for 752 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.62245746 -2218.65660811 -2218.65660811 Force two-norm initial, final = 11.2412 3.0306e-05 Force max component initial, final = 10.9946 2.40073e-05 Final line search alpha, max atom move = 1 2.40073e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.105 | 2.105 | 2.105 | 0.0 | 62.84 Neigh | 0.75617 | 0.75617 | 0.75617 | 0.0 | 22.57 Comm | 0.14043 | 0.14043 | 0.14043 | 0.0 | 4.19 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.03 Other | | 0.3469 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 294 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725868 -2218.2053 -2218.2053 757.94574 -203.85917 76.200291 2401.4961 -2218.2053 0 1725900 -2218.2216 -2218.2216 -46.076515 -49.726075 -71.040599 -17.462872 -2218.2216 0 1726000 -2218.223 -2218.223 -5.9721832 5.026837 -13.651634 -9.2917522 -2218.223 0 1726100 -2218.2233 -2218.2233 -3.1853242 -4.1013509 -3.0073048 -2.4473169 -2218.2233 0 1726200 -2218.2233 -2218.2233 -0.0348901 0.29949088 0.2754491 -0.67961028 -2218.2233 0 1726300 -2218.2233 -2218.2233 -0.11257593 -0.19892977 -0.11869923 -0.020098801 -2218.2233 0 1726400 -2218.2233 -2218.2233 0.083156031 0.077472754 0.56005932 -0.38806398 -2218.2233 0 1726500 -2218.2233 -2218.2233 -0.0073704916 0.00054467343 -0.022565918 -9.0230587e-05 -2218.2233 0 1726530 -2218.2233 -2218.2233 -0.007657945 -0.00097033307 -0.011745987 -0.010257515 -2218.2233 0 Loop time of 2.81422 on 1 procs for 662 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 = -2218.20526639 -2218.22327427 -2218.22327427 Force two-norm initial, final = 8.11797 5.37658e-05 Force max component initial, final = 7.9491 3.88867e-05 Final line search alpha, max atom move = 1 3.88867e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7845 | 1.7845 | 1.7845 | 0.0 | 63.41 Neigh | 0.70689 | 0.70689 | 0.70689 | 0.0 | 25.12 Comm | 0.10364 | 0.10364 | 0.10364 | 0.0 | 3.68 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.03 Other | | 0.2182 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 288 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726530 -2217.9451 -2217.9451 457.20914 -156.47931 39.480842 1488.6259 -2217.9451 0 1726600 -2217.952 -2217.952 25.632441 -3.9354329 50.279401 30.553354 -2217.952 0 1726700 -2217.9522 -2217.9522 1.8147827 0.32462882 -4.8425622 9.9622813 -2217.9522 0 1726800 -2217.9522 -2217.9522 -11.330383 -21.714952 -1.0339058 -11.242292 -2217.9522 0 1726900 -2217.9522 -2217.9522 -0.12484087 -0.34043245 0.13069023 -0.16478037 -2217.9522 0 1727000 -2217.9522 -2217.9522 0.039054734 0.040912945 0.056914585 0.019336671 -2217.9522 0 1727100 -2217.9522 -2217.9522 0.10723985 0.10734601 0.082821845 0.13155171 -2217.9522 0 1727200 -2217.9522 -2217.9522 0.056518919 0.086681937 0.0038083518 0.079066468 -2217.9522 0 1727300 -2217.9522 -2217.9522 7.6696742e-06 -5.1027513e-05 2.0593337e-05 5.3443199e-05 -2217.9522 0 1727400 -2217.9522 -2217.9522 -1.4636968e-06 1.0931453e-05 -8.4276152e-06 -6.8949283e-06 -2217.9522 0 1727416 -2217.9522 -2217.9522 -1.2322287e-07 -2.6884348e-06 5.0622204e-06 -2.7434543e-06 -2217.9522 0 Loop time of 3.39468 on 1 procs for 886 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 = -2217.94514539 -2217.9521745 -2217.9521745 Force two-norm initial, final = 5.04083 2.58122e-08 Force max component initial, final = 4.9284 1.67613e-08 Final line search alpha, max atom move = 1 1.67613e-08 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2786 | 2.2786 | 2.2786 | 0.0 | 67.12 Neigh | 0.59344 | 0.59344 | 0.59344 | 0.0 | 17.48 Comm | 0.15965 | 0.15965 | 0.15965 | 0.0 | 4.70 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.04 Other | | 0.3615 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 234 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727416 -2217.8396 -2217.8396 199.47773 -34.368648 16.651278 616.15055 -2217.8396 0 1727500 -2217.8408 -2217.8408 -12.789692 -13.193251 -12.782797 -12.393029 -2217.8408 0 1727600 -2217.8408 -2217.8408 4.978946 -0.27719948 8.5087443 6.7052931 -2217.8408 0 1727700 -2217.8408 -2217.8408 -0.89874928 -1.1576939 -0.97341874 -0.56513519 -2217.8408 0 1727800 -2217.8408 -2217.8408 0.028383074 0.039342838 0.062464545 -0.016658162 -2217.8408 0 1727900 -2217.8408 -2217.8408 -0.067882553 0.21643774 -0.10799621 -0.31208919 -2217.8408 0 1727920 -2217.8408 -2217.8408 -0.16439425 -0.16045228 -0.1454102 -0.18732025 -2217.8408 0 Loop time of 1.51671 on 1 procs for 504 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 = -2217.83958648 -2217.84079772 -2217.84079772 Force two-norm initial, final = 2.07798 0.000976604 Force max component initial, final = 2.04014 0.000620238 Final line search alpha, max atom move = 1 0.000620238 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 70.39 Neigh | 0.23885 | 0.23885 | 0.23885 | 0.0 | 15.75 Comm | 0.043339 | 0.043339 | 0.043339 | 0.0 | 2.86 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.04 Other | | 0.1661 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 176 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727920 -2217.8875 -2217.8875 -66.294603 47.276967 -5.84951 -240.31127 -2217.8875 0 1728000 -2217.8877 -2217.8877 16.707407 17.390255 6.3047201 26.427246 -2217.8877 0 1728100 -2217.8877 -2217.8877 0.43307004 -1.0085209 1.264154 1.043577 -2217.8877 0 1728200 -2217.8877 -2217.8877 0.10143203 0.062858863 0.22676373 0.014673489 -2217.8877 0 1728300 -2217.8877 -2217.8877 -0.0069607297 0.018074446 0.0046762622 -0.043632897 -2217.8877 0 1728400 -2217.8877 -2217.8877 -0.039014197 -0.069682096 -0.0141086 -0.033251894 -2217.8877 0 1728500 -2217.8877 -2217.8877 -0.0013233687 -0.0040179448 0.0017509357 -0.001703097 -2217.8877 0 1728599 -2217.8877 -2217.8877 0.00018347882 -8.1325191e-05 0.0022591568 -0.0016273952 -2217.8877 0 Loop time of 2.42908 on 1 procs for 679 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 = -2217.88754964 -2217.88774389 -2217.88774389 Force two-norm initial, final = 0.824889 9.25092e-06 Force max component initial, final = 0.795736 7.48056e-06 Final line search alpha, max atom move = 1 7.48056e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.844 | 1.844 | 1.844 | 0.0 | 75.91 Neigh | 0.28961 | 0.28961 | 0.28961 | 0.0 | 11.92 Comm | 0.097522 | 0.097522 | 0.097522 | 0.0 | 4.01 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.04 Other | | 0.1969 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728599 -2218.0887 -2218.0887 -324.78995 95.796011 2.323616 -1072.4895 -2218.0887 0 1728600 -2218.0889 -2218.0889 144.18281 237.68134 202.95552 -8.0884414 -2218.0889 0 1728700 -2218.0925 -2218.0925 27.377902 25.629872 76.246299 -19.742466 -2218.0925 0 1728800 -2218.0926 -2218.0926 -3.6633413 6.1353653 -6.2139907 -10.911398 -2218.0926 0 1728900 -2218.0926 -2218.0926 -1.0637934 -2.2927103 0.090820409 -0.98949032 -2218.0926 0 1729000 -2218.0926 -2218.0926 0.10093866 0.39556315 -0.35812081 0.26537364 -2218.0926 0 1729100 -2218.0926 -2218.0926 0.079509676 0.16995268 0.053724358 0.014851985 -2218.0926 0 1729133 -2218.0926 -2218.0926 -0.13702142 -0.072838624 -0.17031126 -0.16791437 -2218.0926 0 Loop time of 2.4163 on 1 procs for 534 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 = -2218.08870638 -2218.09260293 -2218.09260293 Force two-norm initial, final = 3.6258 0.000919602 Force max component initial, final = 3.55124 0.000563889 Final line search alpha, max atom move = 1 0.000563889 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4338 | 1.4338 | 1.4338 | 0.0 | 59.34 Neigh | 0.76895 | 0.76895 | 0.76895 | 0.0 | 31.82 Comm | 0.070084 | 0.070084 | 0.070084 | 0.0 | 2.90 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.03 Other | | 0.1426 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 296 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729133 -2218.446 -2218.446 -563.19096 202.16381 -13.853837 -1877.8829 -2218.446 0 1729200 -2218.4577 -2218.4577 11.661122 23.335146 -19.039938 30.688157 -2218.4577 0 1729300 -2218.4581 -2218.4581 -1.1917958 -2.3042606 -1.4012448 0.13011792 -2218.4581 0 1729400 -2218.4581 -2218.4581 18.033136 27.410331 14.288472 12.400605 -2218.4581 0 1729500 -2218.4581 -2218.4581 0.51980851 0.17820759 1.0916058 0.28961216 -2218.4581 0 1729600 -2218.4581 -2218.4581 0.16528125 0.099819989 0.13138881 0.26463495 -2218.4581 0 1729700 -2218.4581 -2218.4581 -0.04315438 -0.091970009 0.0033982414 -0.040891371 -2218.4581 0 1729800 -2218.4581 -2218.4581 -0.0081222332 -0.01637381 -0.0067043788 -0.001288511 -2218.4581 0 1729900 -2218.4581 -2218.4581 0.0019584382 0.0059095591 -0.0025795221 0.0025452775 -2218.4581 0 1730000 -2218.4581 -2218.4581 3.4845219e-07 3.5338312e-06 -3.4823628e-06 9.9388819e-07 -2218.4581 0 1730100 -2218.4581 -2218.4581 3.8783209e-07 1.9122612e-06 7.8524428e-07 -1.5340092e-06 -2218.4581 0 1730200 -2218.4581 -2218.4581 1.096518e-07 2.9804829e-08 2.4853362e-07 5.0616963e-08 -2218.4581 0 1730206 -2218.4581 -2218.4581 1.2877887e-08 2.4587574e-08 -8.3721612e-09 2.2418249e-08 -2218.4581 0 Loop time of 4.19378 on 1 procs for 1073 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 = -2218.44601856 -2218.45813637 -2218.45813637 Force two-norm initial, final = 6.3599 1.39815e-10 Force max component initial, final = 6.2175 8.13933e-11 Final line search alpha, max atom move = 1 8.13933e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8259 | 2.8259 | 2.8259 | 0.0 | 67.38 Neigh | 0.71892 | 0.71892 | 0.71892 | 0.0 | 17.14 Comm | 0.20325 | 0.20325 | 0.20325 | 0.0 | 4.85 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0015035 | 0.0015035 | 0.0015035 | 0.0 | 0.04 Other | | 0.4439 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 296 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730206 -2218.964 -2218.964 -853.31299 216.11484 -82.995848 -2693.058 -2218.964 0 1730300 -2218.9889 -2218.9889 -6.1346071 -20.599187 -23.441372 25.636738 -2218.9889 0 1730400 -2218.9893 -2218.9893 -61.432342 -62.042133 -34.138061 -88.116833 -2218.9893 0 1730500 -2218.9893 -2218.9893 -0.46380238 -1.4713616 -0.049888155 0.12984264 -2218.9893 0 1730600 -2218.9893 -2218.9893 0.30308936 0.552876 0.21409068 0.14230141 -2218.9893 0 1730673 -2218.9893 -2218.9893 -0.14712706 -0.24588638 -0.028367194 -0.16712761 -2218.9893 0 Loop time of 2.35305 on 1 procs for 467 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 = -2218.96404285 -2218.98930283 -2218.98930283 Force two-norm initial, final = 9.10017 0.00109028 Force max component initial, final = 8.91507 0.000813774 Final line search alpha, max atom move = 1 0.000813774 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2569 | 1.2569 | 1.2569 | 0.0 | 53.42 Neigh | 0.83473 | 0.83473 | 0.83473 | 0.0 | 35.47 Comm | 0.10595 | 0.10595 | 0.10595 | 0.0 | 4.50 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.03 Other | | 0.1547 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 348 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730673 -2219.6489 -2219.6489 -1093.0237 279.82632 -87.734628 -3471.1627 -2219.6489 0 1730700 -2219.6868 -2219.6868 50.174939 70.960638 52.28981 27.274369 -2219.6868 0 1730800 -2219.6917 -2219.6917 1.4439596 -6.7427295 5.4043071 5.6703013 -2219.6917 0 1730900 -2219.6918 -2219.6918 -1.1014496 -4.5243935 -5.2724106 6.4924551 -2219.6918 0 1731000 -2219.6918 -2219.6918 -0.53093716 -0.28894243 -0.5960876 -0.70778147 -2219.6918 0 1731100 -2219.6918 -2219.6918 -0.18084189 0.42645979 0.0435767 -1.0125622 -2219.6918 0 1731200 -2219.6918 -2219.6918 -0.94121135 -1.6436952 -0.34054494 -0.83939391 -2219.6918 0 1731300 -2219.6918 -2219.6918 0.10074702 0.0033509519 0.18290551 0.11598458 -2219.6918 0 1731385 -2219.6918 -2219.6918 -0.024094411 -0.045437596 -0.054339135 0.027493499 -2219.6918 0 Loop time of 3.08106 on 1 procs for 712 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 = -2219.64891299 -2219.69179098 -2219.69179098 Force two-norm initial, final = 11.7276 0.000374379 Force max component initial, final = 11.4882 0.000179793 Final line search alpha, max atom move = 1 0.000179793 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9265 | 1.9265 | 1.9265 | 0.0 | 62.53 Neigh | 0.7038 | 0.7038 | 0.7038 | 0.0 | 22.84 Comm | 0.1388 | 0.1388 | 0.1388 | 0.0 | 4.50 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.03 Other | | 0.3108 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 332 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731385 -2220.5073 -2220.5073 -1352.1733 300.03237 -120.79252 -4235.7598 -2220.5073 0 1731400 -2220.5604 -2220.5604 170.6428 -428.10115 1297.1294 -357.09985 -2220.5604 0 1731500 -2220.5713 -2220.5713 -62.548024 -181.87224 -111.54605 105.77421 -2220.5713 0 1731600 -2220.5725 -2220.5725 2.3773713 3.1330199 4.2720926 -0.27299851 -2220.5725 0 1731700 -2220.5725 -2220.5725 -3.5779659 -0.70916566 1.4099461 -11.434678 -2220.5725 0 1731800 -2220.5725 -2220.5725 0.50287346 0.74710721 1.0005093 -0.23899609 -2220.5725 0 1731900 -2220.5725 -2220.5725 -0.30355368 -0.016393549 -0.85239392 -0.04187357 -2220.5725 0 1732000 -2220.5725 -2220.5725 0.035026093 0.029930091 -0.10496329 0.18011148 -2220.5725 0 1732100 -2220.5725 -2220.5725 -0.061122694 -0.013624828 -0.20879933 0.039056076 -2220.5725 0 1732200 -2220.5725 -2220.5725 -0.0045342442 -0.011840215 0.015690634 -0.017453152 -2220.5725 0 1732300 -2220.5725 -2220.5725 -0.00041886057 -0.0018600592 0.00074125853 -0.00013778109 -2220.5725 0 1732400 -2220.5725 -2220.5725 -1.0119661e-05 -1.8440311e-05 -1.0000198e-05 -1.9184733e-06 -2220.5725 0 1732500 -2220.5725 -2220.5725 -4.9258878e-08 -8.9183512e-08 -1.6010713e-07 1.0151401e-07 -2220.5725 0 1732563 -2220.5725 -2220.5725 -9.2364577e-09 -1.9119432e-08 -3.0620666e-09 -5.5278751e-09 -2220.5725 0 Loop time of 4.59393 on 1 procs for 1178 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 = -2220.50733294 -2220.57247564 -2220.57247564 Force two-norm initial, final = 14.3005 1.03211e-10 Force max component initial, final = 14.0145 6.3233e-11 Final line search alpha, max atom move = 1 6.3233e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1732 | 3.1732 | 3.1732 | 0.0 | 69.07 Neigh | 0.79646 | 0.79646 | 0.79646 | 0.0 | 17.34 Comm | 0.23141 | 0.23141 | 0.23141 | 0.0 | 5.04 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.01 Modify | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.03 Other | | 0.3909 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 336 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732563 -2221.5454 -2221.5454 -1573.6025 322.91377 -117.03728 -4926.6841 -2221.5454 0 1732600 -2221.6308 -2221.6308 -778.72623 -992.63678 -818.71225 -524.82966 -2221.6308 0 1732700 -2221.6362 -2221.6362 26.429691 -19.186721 83.428094 15.0477 -2221.6362 0 1732800 -2221.6363 -2221.6363 -5.9095407 -11.540859 -0.34307748 -5.844686 -2221.6363 0 1732900 -2221.6363 -2221.6363 0.88996008 9.0143364 -8.3006043 1.9561481 -2221.6363 0 1733000 -2221.6363 -2221.6363 2.2458285 -0.17947042 3.2757687 3.6411873 -2221.6363 0 1733100 -2221.6363 -2221.6363 -0.0064993105 1.1444898 -0.053876499 -1.1101113 -2221.6363 0 1733200 -2221.6363 -2221.6363 -0.0060961485 -0.059935392 0.029516847 0.012130099 -2221.6363 0 1733260 -2221.6363 -2221.6363 -0.017111055 -0.023487105 -0.029299768 0.0014537091 -2221.6363 0 Loop time of 3.10748 on 1 procs for 697 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 = -2221.54544609 -2221.63627711 -2221.63627711 Force two-norm initial, final = 16.6277 0.00017468 Force max component initial, final = 16.2945 9.68691e-05 Final line search alpha, max atom move = 1 9.68691e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9322 | 1.9322 | 1.9322 | 0.0 | 62.18 Neigh | 0.77111 | 0.77111 | 0.77111 | 0.0 | 24.81 Comm | 0.1563 | 0.1563 | 0.1563 | 0.0 | 5.03 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.03 Other | | 0.2467 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 380 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733260 -2222.7627 -2222.7627 -1824.5811 264.69721 -127.03503 -5611.4055 -2222.7627 0 1733300 -2222.8755 -2222.8755 -483.60978 -686.19133 -703.74974 -60.888286 -2222.8755 0 1733400 -2222.8823 -2222.8823 8.6720761 23.538129 0.31416163 2.163938 -2222.8823 0 1733500 -2222.8826 -2222.8826 -0.41340358 31.868212 -46.301062 13.192639 -2222.8826 0 1733600 -2222.8827 -2222.8827 -3.5882968 -4.9388354 -1.7429198 -4.0831354 -2222.8827 0 1733700 -2222.8827 -2222.8827 -0.054279318 -0.62814865 0.8595572 -0.3942465 -2222.8827 0 1733800 -2222.8827 -2222.8827 0.16697676 -0.31241376 0.31267983 0.50066421 -2222.8827 0 1733900 -2222.8827 -2222.8827 -0.050816367 -0.050253434 -0.093699541 -0.0084961265 -2222.8827 0 1734000 -2222.8827 -2222.8827 0.0035282513 -0.0081078053 0.0081765761 0.010515983 -2222.8827 0 1734100 -2222.8827 -2222.8827 -0.0017753243 0.00016123219 -0.0028758287 -0.0026113764 -2222.8827 0 1734200 -2222.8827 -2222.8827 -0.0020726061 -0.0015877687 -0.00094253241 -0.0036875173 -2222.8827 0 1734300 -2222.8827 -2222.8827 -5.5463988e-05 -3.3458347e-06 -4.816886e-05 -0.00011487727 -2222.8827 0 1734400 -2222.8827 -2222.8827 -1.2810443e-06 -7.0611497e-07 -1.0806506e-06 -2.0563674e-06 -2222.8827 0 1734469 -2222.8827 -2222.8827 3.1110224e-08 7.0709064e-08 -1.4771075e-08 3.7392684e-08 -2222.8827 0 Loop time of 4.42481 on 1 procs for 1209 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 = -2222.7626815 -2222.88267861 -2222.88267861 Force two-norm initial, final = 18.915 3.03252e-10 Force max component initial, final = 18.5512 2.33631e-10 Final line search alpha, max atom move = 1 2.33631e-10 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0783 | 3.0783 | 3.0783 | 0.0 | 69.57 Neigh | 0.81447 | 0.81447 | 0.81447 | 0.0 | 18.41 Comm | 0.20048 | 0.20048 | 0.20048 | 0.0 | 4.53 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.01 Modify | 0.0016372 | 0.0016372 | 0.0016372 | 0.0 | 0.04 Other | | 0.3296 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 408 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734469 -2224.1501 -2224.1501 -2020.4167 208.65786 -93.595603 -6176.3124 -2224.1501 0 1734500 -2224.2865 -2224.2865 37.371425 76.702771 -24.578702 59.990205 -2224.2865 0 1734600 -2224.2971 -2224.2971 6.912264 17.754091 6.5062066 -3.5235052 -2224.2971 0 1734700 -2224.2981 -2224.2981 -18.041774 -3.3174061 -11.918228 -38.889688 -2224.2981 0 1734800 -2224.2982 -2224.2982 -5.9418798 8.4994199 -19.687641 -6.6374181 -2224.2982 0 1734900 -2224.2982 -2224.2982 -1.2298682 -1.0613624 -0.067373405 -2.5608688 -2224.2982 0 1735000 -2224.2982 -2224.2982 -0.79812181 -0.035684465 -1.1268497 -1.2318313 -2224.2982 0 1735100 -2224.2982 -2224.2982 -0.010642027 0.0046952876 -0.028290911 -0.0083304578 -2224.2982 0 1735200 -2224.2982 -2224.2982 -0.00066929087 -0.0033323214 0.001487313 -0.00016286421 -2224.2982 0 1735300 -2224.2982 -2224.2982 6.5421889e-06 -2.5417432e-05 -3.9505506e-05 8.4549505e-05 -2224.2982 0 1735331 -2224.2982 -2224.2982 -7.1145604e-07 1.7613052e-06 -3.2443935e-05 2.8548262e-05 -2224.2982 0 Loop time of 3.85206 on 1 procs for 862 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 = -2224.15005552 -2224.29820329 -2224.29820329 Force two-norm initial, final = 20.8019 3.58158e-07 Force max component initial, final = 20.4087 1.07155e-07 Final line search alpha, max atom move = 1 1.07155e-07 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3439 | 2.3439 | 2.3439 | 0.0 | 60.85 Neigh | 0.98637 | 0.98637 | 0.98637 | 0.0 | 25.61 Comm | 0.19524 | 0.19524 | 0.19524 | 0.0 | 5.07 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.03 Other | | 0.3252 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 465 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735331 -2225.673 -2225.673 -2147.2564 109.3181 -62.392791 -6488.6946 -2225.673 0 1735400 -2225.8344 -2225.8344 -239.48717 -521.50242 -186.36947 -10.589634 -2225.8344 0 1735500 -2225.8407 -2225.8407 -124.92763 -42.116087 -146.09921 -186.5676 -2225.8407 0 1735600 -2225.8408 -2225.8408 2.1343 1.7114951 3.8240699 0.86733505 -2225.8408 0 1735700 -2225.8409 -2225.8409 3.4945763 -11.054476 10.718112 10.820093 -2225.8409 0 1735800 -2225.8409 -2225.8409 -0.16954819 -1.6617383 0.55581704 0.59727672 -2225.8409 0 1735900 -2225.8409 -2225.8409 0.0027486991 0.025517773 -0.042467897 0.025196221 -2225.8409 0 1736000 -2225.8409 -2225.8409 0.02710263 0.025898631 0.056621734 -0.0012124739 -2225.8409 0 1736100 -2225.8409 -2225.8409 0.0092917111 0.038923582 0.014012414 -0.025060863 -2225.8409 0 1736200 -2225.8409 -2225.8409 0.00056407558 0.00071336616 0.00064795786 0.00033090273 -2225.8409 0 1736300 -2225.8409 -2225.8409 -1.1827661e-05 -1.9105651e-06 -6.1142054e-06 -2.7458213e-05 -2225.8409 0 1736400 -2225.8409 -2225.8409 -4.2371951e-08 -5.9207354e-08 -2.8930719e-08 -3.8977781e-08 -2225.8409 0 1736463 -2225.8409 -2225.8409 4.5089193e-09 2.9510931e-09 -8.2169769e-10 1.1397362e-08 -2225.8409 0 Loop time of 4.67115 on 1 procs for 1132 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.67295769 -2225.84086058 -2225.84086058 Force two-norm initial, final = 21.8475 6.1359e-11 Force max component initial, final = 21.4295 3.76428e-11 Final line search alpha, max atom move = 1 3.76428e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0728 | 3.0728 | 3.0728 | 0.0 | 65.78 Neigh | 0.88914 | 0.88914 | 0.88914 | 0.0 | 19.03 Comm | 0.25281 | 0.25281 | 0.25281 | 0.0 | 5.41 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.03 Other | | 0.4547 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 408 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736463 -2227.258 -2227.258 -2186.1543 -68.609277 13.169021 -6503.0227 -2227.258 0 1736500 -2227.4171 -2227.4171 226.30117 -119.12217 1532.7585 -734.73279 -2227.4171 0 1736600 -2227.4288 -2227.4288 8.8620736 8.2231313 7.6575264 10.705563 -2227.4288 0 1736700 -2227.4295 -2227.4295 -2.8306532 -6.8641642 0.45484686 -2.0826422 -2227.4295 0 1736800 -2227.4295 -2227.4295 -1.5419457 -0.055778522 0.075892291 -4.6459507 -2227.4295 0 1736900 -2227.4295 -2227.4295 0.66203562 -1.597193 3.6096831 -0.026383282 -2227.4295 0 1737000 -2227.4295 -2227.4295 0.52172885 0.064685274 0.57739946 0.92310181 -2227.4295 0 1737068 -2227.4295 -2227.4295 0.095112872 0.23498833 0.098312764 -0.047962482 -2227.4295 0 Loop time of 2.56978 on 1 procs for 605 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 = -2227.25800116 -2227.42951883 -2227.42951883 Force two-norm initial, final = 21.8937 0.000978942 Force max component initial, final = 21.465 0.000775132 Final line search alpha, max atom move = 1 0.000775132 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5043 | 1.5043 | 1.5043 | 0.0 | 58.54 Neigh | 0.79528 | 0.79528 | 0.79528 | 0.0 | 30.95 Comm | 0.11859 | 0.11859 | 0.11859 | 0.0 | 4.61 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.03 Other | | 0.1507 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 377 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737068 -2228.7783 -2228.7783 -2067.6043 -318.46055 144.08054 -6028.4329 -2228.7783 0 1737100 -2228.9141 -2228.9141 -336.00986 -907.87114 -21.620621 -78.537826 -2228.9141 0 1737200 -2228.9265 -2228.9265 -106.2755 -137.05984 28.87107 -210.63772 -2228.9265 0 1737300 -2228.927 -2228.927 0.77168434 -3.3835329 5.1963846 0.50220128 -2228.927 0 1737400 -2228.927 -2228.927 -13.586723 -15.915119 -14.24501 -10.600041 -2228.927 0 1737500 -2228.927 -2228.927 -0.51994188 -0.91429068 -1.2720105 0.62647555 -2228.927 0 1737600 -2228.927 -2228.927 -0.010460494 -0.060449524 -0.14991606 0.1789841 -2228.927 0 1737700 -2228.927 -2228.927 0.082597429 0.10060578 0.11047813 0.036708372 -2228.927 0 1737800 -2228.927 -2228.927 -0.089509788 -0.15519863 -0.066707083 -0.046623657 -2228.927 0 1737900 -2228.927 -2228.927 0.00351849 -0.0041638027 0.0037868202 0.010932452 -2228.927 0 1738000 -2228.927 -2228.927 5.3160317e-05 2.4427064e-05 7.6019498e-05 5.9034389e-05 -2228.927 0 1738100 -2228.927 -2228.927 -2.2161758e-08 4.5941438e-08 1.5227898e-07 -2.6470569e-07 -2228.927 0 1738179 -2228.927 -2228.927 -7.6762809e-08 -3.9400148e-08 1.6770238e-07 -3.5859066e-07 -2228.927 0 Loop time of 3.89159 on 1 procs for 1111 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 = -2228.77828255 -2228.92704083 -2228.92704083 Force two-norm initial, final = 20.3273 1.39363e-09 Force max component initial, final = 19.8878 1.1831e-09 Final line search alpha, max atom move = 1 1.1831e-09 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6654 | 2.6654 | 2.6654 | 0.0 | 68.49 Neigh | 0.74692 | 0.74692 | 0.74692 | 0.0 | 19.19 Comm | 0.20469 | 0.20469 | 0.20469 | 0.0 | 5.26 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.03 Other | | 0.2731 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 380 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738179 -2230.0453 -2230.0453 -1716.6916 -615.97475 329.62813 -4863.7283 -2230.0453 0 1738200 -2230.1272 -2230.1272 25.218268 164.36743 -45.355156 -43.35747 -2230.1272 0 1738300 -2230.1412 -2230.1412 -127.79301 -165.39631 -179.16342 -38.819291 -2230.1412 0 1738400 -2230.1415 -2230.1415 -32.980779 -23.866653 -33.138324 -41.937361 -2230.1415 0 1738500 -2230.1415 -2230.1415 -2.0012384 1.1204359 -8.4963472 1.372196 -2230.1415 0 1738600 -2230.1415 -2230.1415 -3.5271514 -2.2807102 -2.1286003 -6.1721438 -2230.1415 0 1738700 -2230.1415 -2230.1415 -0.052419744 -0.12045642 -0.029728881 -0.0070739287 -2230.1415 0 1738800 -2230.1415 -2230.1415 0.048799855 -0.071818415 0.22839122 -0.010173238 -2230.1415 0 1738900 -2230.1415 -2230.1415 -0.61758459 -0.5307292 -0.045831264 -1.2761933 -2230.1415 0 1739000 -2230.1415 -2230.1415 -0.0086250847 -0.013120088 -0.0013220856 -0.01143308 -2230.1415 0 1739100 -2230.1415 -2230.1415 0.0014567402 0.0022716938 -0.00028843772 0.0023869646 -2230.1415 0 1739200 -2230.1415 -2230.1415 4.3006816e-05 2.3619689e-05 3.3346505e-05 7.2054253e-05 -2230.1415 0 1739244 -2230.1415 -2230.1415 -0.00014506389 -0.00022410249 -7.3058336e-05 -0.00013803084 -2230.1415 0 Loop time of 3.91483 on 1 procs for 1065 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 = -2230.04526966 -2230.14154479 -2230.14154479 Force two-norm initial, final = 16.5367 9.05751e-07 Force max component initial, final = 16.0376 7.38638e-07 Final line search alpha, max atom move = 1 7.38638e-07 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7114 | 2.7114 | 2.7114 | 0.0 | 69.26 Neigh | 0.7481 | 0.7481 | 0.7481 | 0.0 | 19.11 Comm | 0.13134 | 0.13134 | 0.13134 | 0.0 | 3.35 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.03 Other | | 0.3225 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 394 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739244 -2230.8393 -2230.8393 -1045.2844 -838.97214 641.74219 -2938.6233 -2230.8393 0 1739300 -2230.8727 -2230.8727 -17.198741 -12.265559 -21.729981 -17.600684 -2230.8727 0 1739400 -2230.8739 -2230.8739 -15.794249 -33.551185 -8.3151094 -5.5164533 -2230.8739 0 1739500 -2230.8741 -2230.8741 -3.8461463 -8.4934704 0.80498957 -3.8499582 -2230.8741 0 1739600 -2230.8741 -2230.8741 -0.35686574 -0.5434151 -0.42055519 -0.10662692 -2230.8741 0 1739700 -2230.8741 -2230.8741 -4.3882408 -4.4588902 -3.3703945 -5.3354376 -2230.8741 0 1739800 -2230.8741 -2230.8741 -0.24168905 -0.32696171 -0.11033925 -0.28776619 -2230.8741 0 1739900 -2230.8741 -2230.8741 -0.40047187 0.64367518 -0.43496497 -1.4101258 -2230.8741 0 1740000 -2230.8741 -2230.8741 0.035832332 0.049682275 -0.19066894 0.24848366 -2230.8741 0 1740100 -2230.8741 -2230.8741 0.012863425 0.0074995874 0.036022458 -0.0049317704 -2230.8741 0 1740200 -2230.8741 -2230.8741 0.014229356 -0.038679094 0.081061731 0.00030543186 -2230.8741 0 1740300 -2230.8741 -2230.8741 -0.017412273 -0.017729799 -0.017348249 -0.017158771 -2230.8741 0 1740318 -2230.8741 -2230.8741 0.00059127298 0.00040160023 -0.00027051596 0.0016427347 -2230.8741 0 Loop time of 3.92597 on 1 procs for 1074 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 = -2230.83928815 -2230.87408932 -2230.87408932 Force two-norm initial, final = 10.492 2.96223e-05 Force max component initial, final = 9.68614 5.95404e-06 Final line search alpha, max atom move = 1 5.95404e-06 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6379 | 2.6379 | 2.6379 | 0.0 | 67.19 Neigh | 0.73812 | 0.73812 | 0.73812 | 0.0 | 18.80 Comm | 0.11375 | 0.11375 | 0.11375 | 0.0 | 2.90 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.03 Other | | 0.4346 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 410 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740318 -2231.0179 -2231.0179 -244.77787 -1089.9927 926.35632 -570.6972 -2231.0179 0 1740400 -2231.0195 -2231.0195 16.435514 -10.352658 35.426196 24.233006 -2231.0195 0 1740500 -2231.0196 -2231.0196 3.6945837 -2.5290924 5.8768055 7.736038 -2231.0196 0 1740600 -2231.0196 -2231.0196 -0.58960139 -0.059525669 -1.026948 -0.68233052 -2231.0196 0 1740700 -2231.0196 -2231.0196 0.16683078 0.23329147 0.20464548 0.062555389 -2231.0196 0 1740800 -2231.0196 -2231.0196 0.054664675 -0.0052298046 -0.16361408 0.33283791 -2231.0196 0 1740826 -2231.0196 -2231.0196 -0.021986752 0.073233695 -0.076005175 -0.063188775 -2231.0196 0 Loop time of 1.96722 on 1 procs for 508 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 = -2231.0178795 -2231.01956197 -2231.01956197 Force two-norm initial, final = 5.09058 0.000505438 Force max component initial, final = 3.592 0.000250423 Final line search alpha, max atom move = 1 0.000250423 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2562 | 1.2562 | 1.2562 | 0.0 | 63.86 Neigh | 0.45298 | 0.45298 | 0.45298 | 0.0 | 23.03 Comm | 0.09966 | 0.09966 | 0.09966 | 0.0 | 5.07 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.03 Other | | 0.1576 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 224 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740826 -2230.6131 -2230.6131 558.3848 -1191.7989 1136.301 1730.6523 -2230.6131 0 1740900 -2230.6245 -2230.6245 -26.93011 -64.46507 -28.508539 12.183278 -2230.6245 0 1741000 -2230.6249 -2230.6249 2.2632383 3.4847011 1.4441985 1.8608153 -2230.6249 0 1741100 -2230.6249 -2230.6249 -0.19056548 -0.068519646 -0.3078976 -0.19527919 -2230.6249 0 1741200 -2230.6249 -2230.6249 -0.80127497 -0.87733085 -0.61788836 -0.90860568 -2230.6249 0 1741300 -2230.6249 -2230.6249 0.52071049 0.91682385 0.98723756 -0.34192994 -2230.6249 0 1741400 -2230.6249 -2230.6249 0.095628113 0.075152699 0.16058298 0.051148658 -2230.6249 0 1741493 -2230.6249 -2230.6249 0.098949384 0.0304895 0.097562419 0.16879623 -2230.6249 0 Loop time of 2.12717 on 1 procs for 667 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.61308958 -2230.62493882 -2230.62493882 Force two-norm initial, final = 7.96549 0.000744112 Force max component initial, final = 5.70297 0.000556204 Final line search alpha, max atom move = 1 0.000556204 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3436 | 1.3436 | 1.3436 | 0.0 | 63.16 Neigh | 0.60088 | 0.60088 | 0.60088 | 0.0 | 28.25 Comm | 0.052639 | 0.052639 | 0.052639 | 0.0 | 2.47 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.04 Other | | 0.1291 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 248 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741493 -2229.8147 -2229.8147 1200.5919 -1123.0322 1246.3539 3478.4542 -2229.8147 0 1741500 -2229.8441 -2229.8441 413.62193 23.081166 749.47772 468.3069 -2229.8441 0 1741600 -2229.8571 -2229.8571 -54.749145 -133.01736 79.907982 -111.13805 -2229.8571 0 1741700 -2229.8576 -2229.8576 -5.0384989 3.0273237 -13.687568 -4.4552529 -2229.8576 0 1741800 -2229.8576 -2229.8576 -0.51141107 -1.2351299 0.47163741 -0.77074069 -2229.8576 0 1741900 -2229.8576 -2229.8576 -0.50985802 3.8243136 -3.6484779 -1.7054097 -2229.8576 0 1742000 -2229.8576 -2229.8576 -0.083057137 -0.10037101 -0.061766807 -0.087033592 -2229.8576 0 1742100 -2229.8576 -2229.8576 0.091502833 0.17290001 0.0029535569 0.09865493 -2229.8576 0 1742200 -2229.8576 -2229.8576 -0.0063707828 -0.056660565 -0.031369933 0.06891815 -2229.8576 0 1742244 -2229.8576 -2229.8576 0.00053167831 -0.001736768 -0.0026917676 0.0060235706 -2229.8576 0 Loop time of 2.55662 on 1 procs for 751 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 = -2229.81468014 -2229.85759002 -2229.85759002 Force two-norm initial, final = 12.9524 3.22703e-05 Force max component initial, final = 11.4637 1.98502e-05 Final line search alpha, max atom move = 1 1.98502e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5933 | 1.5933 | 1.5933 | 0.0 | 62.32 Neigh | 0.66126 | 0.66126 | 0.66126 | 0.0 | 25.86 Comm | 0.13078 | 0.13078 | 0.13078 | 0.0 | 5.12 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.03 Other | | 0.1702 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 314 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742244 -2230.6453 -2230.6453 -1197.9686 -226.91324 -8.4579653 -3358.5345 -2230.6453 0 1742300 -2230.6882 -2230.6882 -565.46681 -287.07602 -940.01543 -469.30899 -2230.6882 0 1742400 -2230.6903 -2230.6903 11.402262 -16.911523 23.956676 27.161634 -2230.6903 0 1742500 -2230.6904 -2230.6904 5.6788619 -10.661368 -0.053128319 27.751082 -2230.6904 0 1742600 -2230.6904 -2230.6904 0.42392011 0.77229727 0.36327876 0.13618432 -2230.6904 0 1742700 -2230.6904 -2230.6904 0.22645841 0.41888039 0.12657402 0.13392082 -2230.6904 0 1742800 -2230.6904 -2230.6904 -0.0065387918 -0.005868584 0.0068777604 -0.020625552 -2230.6904 0 1742900 -2230.6904 -2230.6904 -0.0084736485 -0.0082924038 0.0081609284 -0.02528947 -2230.6904 0 1742965 -2230.6904 -2230.6904 -7.2980619e-05 -3.6577632e-05 -0.00010919543 -7.3168798e-05 -2230.6904 0 Loop time of 2.34255 on 1 procs for 721 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 = -2230.64527987 -2230.69043642 -2230.69043642 Force two-norm initial, final = 11.3337 9.51985e-07 Force max component initial, final = 11.071 3.59839e-07 Final line search alpha, max atom move = 1 3.59839e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4003 | 1.4003 | 1.4003 | 0.0 | 59.78 Neigh | 0.6525 | 0.6525 | 0.6525 | 0.0 | 27.85 Comm | 0.075982 | 0.075982 | 0.075982 | 0.0 | 3.24 Output | 0.012426 | 0.012426 | 0.012426 | 0.0 | 0.53 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.04 Other | | 0.2005 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 308 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742965 -2229.7743 -2229.7743 1396.7738 -1162.6415 1378.1658 3974.7971 -2229.7743 0 1743000 -2229.8253 -2229.8253 -46.179917 -22.868279 -42.811809 -72.859665 -2229.8253 0 1743100 -2229.8282 -2229.8282 -0.95570885 14.210203 -21.473042 4.3957115 -2229.8282 0 1743200 -2229.8282 -2229.8282 -0.3480812 -1.7857963 0.13151824 0.61003444 -2229.8282 0 1743300 -2229.8282 -2229.8282 0.21554138 -1.1150908 0.56016498 1.20155 -2229.8282 0 1743400 -2229.8282 -2229.8282 -0.28545151 -0.25925262 -0.55218546 -0.044916453 -2229.8282 0 1743500 -2229.8282 -2229.8282 -0.34841598 -0.69394976 -0.19881536 -0.15248282 -2229.8282 0 1743600 -2229.8282 -2229.8282 -0.17857542 -0.29643863 -0.11639147 -0.12289614 -2229.8282 0 1743700 -2229.8282 -2229.8282 -0.27669026 -0.23610392 -0.24899795 -0.34496891 -2229.8282 0 1743800 -2229.8282 -2229.8282 0.69310398 0.17712167 1.4470922 0.45509802 -2229.8282 0 1743900 -2229.8282 -2229.8282 -0.22030045 -0.053441936 -0.36752389 -0.23993551 -2229.8282 0 1744000 -2229.8282 -2229.8282 -0.099746453 -0.1274508 -0.062766801 -0.10902176 -2229.8282 0 1744100 -2229.8282 -2229.8282 0.085707926 0.025898914 0.14491759 0.086307274 -2229.8282 0 1744142 -2229.8282 -2229.8282 0.10700391 0.15358682 0.13239274 0.035032175 -2229.8282 0 Loop time of 4.05813 on 1 procs for 1177 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 = -2229.77434989 -2229.82822121 -2229.82822121 Force two-norm initial, final = 14.6354 0.000756742 Force max component initial, final = 13.0991 0.000506381 Final line search alpha, max atom move = 1 0.000506381 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9119 | 2.9119 | 2.9119 | 0.0 | 71.75 Neigh | 0.66204 | 0.66204 | 0.66204 | 0.0 | 16.31 Comm | 0.1687 | 0.1687 | 0.1687 | 0.0 | 4.16 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.03 Other | | 0.3138 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 338 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744142 -2228.8373 -2228.8373 1493.5374 -1025.1364 1244.929 4260.8195 -2228.8373 0 1744200 -2228.8959 -2228.8959 384.93066 243.21305 617.37275 294.20618 -2228.8959 0 1744300 -2228.899 -2228.899 16.769364 26.075576 -2.51391 26.746426 -2228.899 0 1744400 -2228.8992 -2228.8992 1.7333192 5.4421373 6.6173295 -6.8595092 -2228.8992 0 1744500 -2228.8992 -2228.8992 0.29611355 -1.21559 2.2951244 -0.19119377 -2228.8992 0 1744600 -2228.8992 -2228.8992 0.57824336 0.13589723 0.6744202 0.92441265 -2228.8992 0 1744700 -2228.8992 -2228.8992 0.33612858 0.77087783 0.69672094 -0.45921302 -2228.8992 0 1744800 -2228.8992 -2228.8992 -0.27672012 -0.50495835 0.30192793 -0.62712994 -2228.8992 0 1744900 -2228.8992 -2228.8992 0.075961511 0.11930842 0.10830235 0.00027376139 -2228.8992 0 1745000 -2228.8992 -2228.8992 -6.8331691e-05 -0.00026221672 0.00084459677 -0.00078737513 -2228.8992 0 1745065 -2228.8992 -2228.8992 0.00016724838 0.00057190171 -0.00036924644 0.00029908988 -2228.8992 0 Loop time of 4.03979 on 1 procs for 923 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.83726101 -2228.8992381 -2228.8992381 Force two-norm initial, final = 15.3001 2.50534e-06 Force max component initial, final = 14.0454 1.88604e-06 Final line search alpha, max atom move = 1 1.88604e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4942 | 2.4942 | 2.4942 | 0.0 | 61.74 Neigh | 1.0391 | 1.0391 | 1.0391 | 0.0 | 25.72 Comm | 0.16794 | 0.16794 | 0.16794 | 0.0 | 4.16 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.03 Other | | 0.337 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 396 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745065 -2227.966 -2227.966 1450.3051 -848.03065 1081.1593 4117.7868 -2227.966 0 1745100 -2228.0175 -2228.0175 -202.21955 -640.61682 30.022305 3.9358652 -2228.0175 0 1745200 -2228.0221 -2228.0221 4.6962508 10.309308 -0.011770375 3.7912144 -2228.0221 0 1745300 -2228.0221 -2228.0221 -0.19841044 6.8350273 -4.2821752 -3.1480835 -2228.0221 0 1745400 -2228.0221 -2228.0221 0.28162538 -0.15773205 -0.61089287 1.6135011 -2228.0221 0 1745500 -2228.0221 -2228.0221 0.20115322 -1.34397 2.2640207 -0.31659104 -2228.0221 0 1745600 -2228.0221 -2228.0221 -0.034612016 -0.30545988 0.21977517 -0.018151331 -2228.0221 0 1745700 -2228.0221 -2228.0221 -0.00063693876 0.045332514 -0.04093861 -0.0063047198 -2228.0221 0 1745747 -2228.0221 -2228.0221 -0.088133596 -0.35022493 0.089290369 -0.003466226 -2228.0221 0 Loop time of 2.90457 on 1 procs for 682 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 = -2227.9660325 -2228.0221452 -2228.0221452 Force two-norm initial, final = 14.5795 0.00123223 Force max component initial, final = 13.5779 0.00115527 Final line search alpha, max atom move = 1 0.00115527 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8218 | 1.8218 | 1.8218 | 0.0 | 62.72 Neigh | 0.67614 | 0.67614 | 0.67614 | 0.0 | 23.28 Comm | 0.088732 | 0.088732 | 0.088732 | 0.0 | 3.05 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.03 Other | | 0.3169 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48334 ave 48334 max 48334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48334 Ave neighs/atom = 416.672 Neighbor list builds = 308 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745747 -2227.2244 -2227.2244 1228.6149 -697.54477 867.90623 3515.4832 -2227.2244 0 1745800 -2227.2647 -2227.2647 -33.004544 36.415746 -61.391153 -74.038225 -2227.2647 0 1745900 -2227.266 -2227.266 -4.9407521 -7.8639112 -5.8950967 -1.0632483 -2227.266 0 1746000 -2227.266 -2227.266 -0.51996212 -0.83111381 -0.48901801 -0.23975454 -2227.266 0 1746100 -2227.266 -2227.266 0.45810828 -0.22790105 -1.0360228 2.6382487 -2227.266 0 1746200 -2227.266 -2227.266 -0.75264346 -1.5055362 -0.87965976 0.12726554 -2227.266 0 1746299 -2227.266 -2227.266 -0.0071284994 -0.072660106 0.039723288 0.01155132 -2227.266 0 Loop time of 2.45499 on 1 procs for 552 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 = -2227.22441367 -2227.26599504 -2227.26599504 Force two-norm initial, final = 12.3926 0.00031852 Force max component initial, final = 11.5952 0.000239734 Final line search alpha, max atom move = 1 0.000239734 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4537 | 1.4537 | 1.4537 | 0.0 | 59.21 Neigh | 0.68599 | 0.68599 | 0.68599 | 0.0 | 27.94 Comm | 0.1119 | 0.1119 | 0.1119 | 0.0 | 4.56 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.03 Other | | 0.2026 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 286 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746299 -2226.6439 -2226.6439 994.50773 -487.05418 667.86026 2802.7171 -2226.6439 0 1746300 -2226.6452 -2226.6452 -585.33123 -880.93397 -531.77843 -343.28128 -2226.6452 0 1746400 -2226.6699 -2226.6699 17.885084 -9.7776513 38.69549 24.737412 -2226.6699 0 1746500 -2226.6701 -2226.6701 -5.3990385 -8.1736397 3.3352526 -11.358728 -2226.6701 0 1746600 -2226.6701 -2226.6701 2.0463679 0.37385128 2.7973 2.9679524 -2226.6701 0 1746700 -2226.6701 -2226.6701 -0.64247562 -0.94315573 0.16852481 -1.1527959 -2226.6701 0 1746800 -2226.6701 -2226.6701 -0.47485798 -0.45523393 -0.23528445 -0.73405554 -2226.6701 0 1746900 -2226.6701 -2226.6701 -0.023678467 -0.0018827602 -0.048542535 -0.020610105 -2226.6701 0 1747000 -2226.6701 -2226.6701 0.0033448136 0.0064439207 -0.0012092099 0.0047997299 -2226.6701 0 1747002 -2226.6701 -2226.6701 7.1876083e-05 3.3996917e-05 0.00033293902 -0.00015130769 -2226.6701 0 Loop time of 2.97052 on 1 procs for 703 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.64392828 -2226.67013307 -2226.67013307 Force two-norm initial, final = 9.81883 3.33932e-06 Force max component initial, final = 9.24657 1.09861e-06 Final line search alpha, max atom move = 1 1.09861e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9533 | 1.9533 | 1.9533 | 0.0 | 65.76 Neigh | 0.60806 | 0.60806 | 0.60806 | 0.0 | 20.47 Comm | 0.13147 | 0.13147 | 0.13147 | 0.0 | 4.43 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.03 Other | | 0.2765 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 264 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747002 -2226.2412 -2226.2412 678.23754 -356.52217 452.97837 1938.2564 -2226.2412 0 1747100 -2226.2538 -2226.2538 36.677161 122.8774 -62.254604 49.408685 -2226.2538 0 1747200 -2226.2539 -2226.2539 3.491331 1.3520655 14.391397 -5.2694701 -2226.2539 0 1747300 -2226.2539 -2226.2539 -0.54050865 -3.8594715 2.7156619 -0.47771633 -2226.2539 0 1747400 -2226.2539 -2226.2539 -5.4345635 -1.0851712 -8.0946835 -7.1238357 -2226.2539 0 1747500 -2226.2539 -2226.2539 0.0040702509 -0.037814899 0.046285067 0.0037405839 -2226.2539 0 1747600 -2226.2539 -2226.2539 0.0052532259 -0.006441417 0.001875752 0.020325343 -2226.2539 0 1747700 -2226.2539 -2226.2539 -0.013971751 0.012218954 -0.067463803 0.013329597 -2226.2539 0 1747793 -2226.2539 -2226.2539 -0.00069844463 0.0078530463 -0.0089379036 -0.0010104766 -2226.2539 0 Loop time of 3.22517 on 1 procs for 791 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 = -2226.24115843 -2226.25393912 -2226.25393912 Force two-norm initial, final = 6.79652 4.26465e-05 Force max component initial, final = 6.39592 2.94973e-05 Final line search alpha, max atom move = 1 2.94973e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0466 | 2.0466 | 2.0466 | 0.0 | 63.46 Neigh | 0.64832 | 0.64832 | 0.64832 | 0.0 | 20.10 Comm | 0.13505 | 0.13505 | 0.13505 | 0.0 | 4.19 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.03 Other | | 0.3939 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 285 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747793 -2226.0226 -2226.0226 361.01622 -202.42283 231.97313 1053.4984 -2226.0226 0 1747800 -2226.0252 -2226.0252 51.139728 -70.402287 71.032127 152.78935 -2226.0252 0 1747900 -2226.0264 -2226.0264 -9.8636322 -0.66176469 -22.768288 -6.1608444 -2226.0264 0 1748000 -2226.0265 -2226.0265 1.1577656 -0.73075912 -2.354721 6.5587769 -2226.0265 0 1748100 -2226.0265 -2226.0265 0.19432723 1.1930093 -0.92877997 0.31875236 -2226.0265 0 1748200 -2226.0265 -2226.0265 -0.27014621 0.38364077 -0.53623655 -0.65784285 -2226.0265 0 1748300 -2226.0265 -2226.0265 0.00062404321 0.0028073543 -0.0016821706 0.00074694588 -2226.0265 0 1748400 -2226.0265 -2226.0265 0.00021035592 9.9906808e-05 0.00027481682 0.00025634414 -2226.0265 0 1748500 -2226.0265 -2226.0265 -3.04529e-06 1.6171731e-06 -1.9660466e-05 8.907423e-06 -2226.0265 0 1748513 -2226.0265 -2226.0265 4.7029099e-06 2.0745859e-06 3.9509127e-06 8.083231e-06 -2226.0265 0 Loop time of 2.83803 on 1 procs for 720 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 = -2226.02260858 -2226.02645279 -2226.02645279 Force two-norm initial, final = 3.6897 4.99604e-08 Force max component initial, final = 3.47687 2.66769e-08 Final line search alpha, max atom move = 1 2.66769e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9885 | 1.9885 | 1.9885 | 0.0 | 70.07 Neigh | 0.5099 | 0.5099 | 0.5099 | 0.0 | 17.97 Comm | 0.076608 | 0.076608 | 0.076608 | 0.0 | 2.70 Output | 0.0038526 | 0.0038526 | 0.0038526 | 0.0 | 0.14 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.04 Other | | 0.2582 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 218 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748513 -2225.9898 -2225.9898 60.391169 -31.370157 39.065875 173.47779 -2225.9898 0 1748600 -2225.9899 -2225.9899 -12.408252 -3.1804807 -15.89287 -18.151405 -2225.9899 0 1748700 -2225.9899 -2225.9899 0.31044797 0.34082332 0.69417525 -0.10365466 -2225.9899 0 1748800 -2225.9899 -2225.9899 -0.20344507 -0.29765264 0.012365948 -0.32504853 -2225.9899 0 1748900 -2225.9899 -2225.9899 -0.012343929 0.0047438167 0.013349566 -0.05512517 -2225.9899 0 1748950 -2225.9899 -2225.9899 0.0051088437 0.0019333681 -0.019343712 0.032736875 -2225.9899 0 Loop time of 1.45223 on 1 procs for 437 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 = -2225.98983557 -2225.98994362 -2225.98994362 Force two-norm initial, final = 0.607401 0.000125963 Force max component initial, final = 0.572575 0.00010805 Final line search alpha, max atom move = 1 0.00010805 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0343 | 1.0343 | 1.0343 | 0.0 | 71.22 Neigh | 0.25132 | 0.25132 | 0.25132 | 0.0 | 17.31 Comm | 0.033384 | 0.033384 | 0.033384 | 0.0 | 2.30 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.04 Other | | 0.1325 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748950 -2226.1431 -2226.1431 -250.22632 119.14071 -157.71477 -712.1049 -2226.1431 0 1749000 -2226.1447 -2226.1447 7.2767665 9.5250551 -9.6636295 21.968874 -2226.1447 0 1749100 -2226.1448 -2226.1448 6.7539683 -0.80417828 0.072328419 20.993755 -2226.1448 0 1749200 -2226.1448 -2226.1448 0.7181295 2.4662238 0.31993318 -0.63176846 -2226.1448 0 1749300 -2226.1448 -2226.1448 -0.0015084784 -0.1237459 0.32676021 -0.20753974 -2226.1448 0 1749400 -2226.1448 -2226.1448 0.011658442 0.020139617 -0.036028813 0.050864523 -2226.1448 0 1749500 -2226.1448 -2226.1448 0.012919482 -0.00026844946 -0.030412265 0.069439162 -2226.1448 0 1749600 -2226.1448 -2226.1448 0.016859318 -0.089237002 -0.003994093 0.14380905 -2226.1448 0 1749700 -2226.1448 -2226.1448 -0.0067263196 -0.012089921 -0.034585313 0.026496275 -2226.1448 0 1749800 -2226.1448 -2226.1448 -3.0509323e-05 -5.1576609e-05 -1.0994279e-05 -2.895708e-05 -2226.1448 0 1749900 -2226.1448 -2226.1448 7.4093537e-08 1.0019413e-07 4.8336515e-08 7.3749963e-08 -2226.1448 0 1750000 -2226.1448 -2226.1448 2.9205298e-08 -1.1742598e-08 4.5951216e-08 5.3407276e-08 -2226.1448 0 1750030 -2226.1448 -2226.1448 2.0844449e-08 9.2574656e-09 1.3338991e-08 3.9936889e-08 -2226.1448 0 Loop time of 3.91216 on 1 procs for 1080 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 = -2226.14311995 -2226.14483898 -2226.14483898 Force two-norm initial, final = 2.48147 1.44314e-10 Force max component initial, final = 2.35038 1.31817e-10 Final line search alpha, max atom move = 1 1.31817e-10 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9444 | 2.9444 | 2.9444 | 0.0 | 75.26 Neigh | 0.42715 | 0.42715 | 0.42715 | 0.0 | 10.92 Comm | 0.13246 | 0.13246 | 0.13246 | 0.0 | 3.39 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.04 Other | | 0.4065 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 226 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750030 -2226.4823 -2226.4823 -495.04927 305.55818 -303.67621 -1487.0298 -2226.4823 0 1750100 -2226.4902 -2226.4902 26.256518 -30.033915 34.671505 74.131963 -2226.4902 0 1750200 -2226.4905 -2226.4905 -0.97647792 0.44182499 1.918732 -5.2899908 -2226.4905 0 1750300 -2226.4905 -2226.4905 0.35750654 0.45908256 -0.14778538 0.76122243 -2226.4905 0 1750400 -2226.4905 -2226.4905 0.2662123 0.23746349 0.1955458 0.36562762 -2226.4905 0 1750500 -2226.4905 -2226.4905 0.13863369 -0.13034097 0.2988511 0.24739095 -2226.4905 0 1750600 -2226.4905 -2226.4905 -0.21861555 -0.66505301 -0.0051291801 0.014335532 -2226.4905 0 1750700 -2226.4905 -2226.4905 0.24798895 0.49205413 -0.12993691 0.38184962 -2226.4905 0 1750800 -2226.4905 -2226.4905 0.12187261 0.64845416 -3.3125547e-05 -0.28280319 -2226.4905 0 1750900 -2226.4905 -2226.4905 -0.099658972 -0.0082443104 0.017873802 -0.30860641 -2226.4905 0 1751000 -2226.4905 -2226.4905 -0.063432672 -0.018904127 -0.082836097 -0.088557792 -2226.4905 0 1751100 -2226.4905 -2226.4905 -0.05501937 -0.064886116 -0.030112274 -0.07005972 -2226.4905 0 1751200 -2226.4905 -2226.4905 -0.0023153278 -0.0019561947 0.0001347388 -0.0051245276 -2226.4905 0 1751251 -2226.4905 -2226.4905 0.00082607987 0.0036485521 -0.00058910753 -0.00058120493 -2226.4905 0 Loop time of 4.44474 on 1 procs for 1221 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 = -2226.48227912 -2226.49047192 -2226.49047192 Force two-norm initial, final = 5.20672 1.62668e-05 Force max component initial, final = 4.90784 1.20401e-05 Final line search alpha, max atom move = 1 1.20401e-05 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3894 | 3.3894 | 3.3894 | 0.0 | 76.26 Neigh | 0.45366 | 0.45366 | 0.45366 | 0.0 | 10.21 Comm | 0.19072 | 0.19072 | 0.19072 | 0.0 | 4.29 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.01 Modify | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 0.04 Other | | 0.4091 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 246 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751251 -2227.0017 -2227.0017 -802.48616 418.85354 -531.36738 -2294.9446 -2227.0017 0 1751300 -2227.0199 -2227.0199 -289.9812 -174.58784 -569.38805 -125.96773 -2227.0199 0 1751400 -2227.021 -2227.021 16.771428 -20.495652 7.7553561 63.05458 -2227.021 0 1751500 -2227.0211 -2227.0211 1.123813 0.19227386 2.3133001 0.86586501 -2227.0211 0 1751600 -2227.0211 -2227.0211 -4.8200409 -1.5250199 -7.0662593 -5.8688434 -2227.0211 0 1751700 -2227.0211 -2227.0211 -0.30062632 -0.28162651 -0.35803151 -0.26222095 -2227.0211 0 1751800 -2227.0211 -2227.0211 0.3373819 0.57680147 -0.45782954 0.89317378 -2227.0211 0 1751900 -2227.0211 -2227.0211 -0.037854608 -0.0038412437 -0.13600458 0.026281996 -2227.0211 0 1752000 -2227.0211 -2227.0211 0.0020288217 0.0041291543 0.003435006 -0.0014776952 -2227.0211 0 1752100 -2227.0211 -2227.0211 0.021204035 -0.013683498 0.028523821 0.048771781 -2227.0211 0 1752186 -2227.0211 -2227.0211 0.0035594331 0.0039978138 0.0045696922 0.0021107932 -2227.0211 0 Loop time of 3.84275 on 1 procs for 935 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 = -2227.00171563 -2227.02106543 -2227.02106543 Force two-norm initial, final = 8.04054 2.86231e-05 Force max component initial, final = 7.57343 1.50778e-05 Final line search alpha, max atom move = 1 1.50778e-05 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.46 | 2.46 | 2.46 | 0.0 | 64.02 Neigh | 0.81316 | 0.81316 | 0.81316 | 0.0 | 21.16 Comm | 0.20131 | 0.20131 | 0.20131 | 0.0 | 5.24 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.03 Other | | 0.3667 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 344 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752186 -2227.6871 -2227.6871 -1033.9691 565.77988 -704.3878 -2963.2994 -2227.6871 0 1752200 -2227.7143 -2227.7143 -54.961297 -85.050297 -77.927726 -1.9058685 -2227.7143 0 1752300 -2227.72 -2227.72 -10.643795 2.8521579 -42.38173 7.5981877 -2227.72 0 1752400 -2227.7202 -2227.7202 -3.3673831 -5.8789066 -2.0531826 -2.1700601 -2227.7202 0 1752500 -2227.7202 -2227.7202 0.5874007 -0.048305226 3.4308553 -1.620348 -2227.7202 0 1752600 -2227.7202 -2227.7202 -0.062298429 0.57600165 -1.4136716 0.65077462 -2227.7202 0 1752700 -2227.7202 -2227.7202 -0.16821999 -0.078828102 -0.21475604 -0.21107582 -2227.7202 0 1752800 -2227.7202 -2227.7202 0.032541751 -0.10806389 0.17527293 0.030416216 -2227.7202 0 1752900 -2227.7202 -2227.7202 0.0091665553 -0.0036211891 -0.0061125966 0.037233451 -2227.7202 0 1752988 -2227.7202 -2227.7202 0.00018505039 0.0063643364 -0.0062471277 0.00043794242 -2227.7202 0 Loop time of 3.24975 on 1 procs for 802 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 = -2227.68712072 -2227.72023532 -2227.72023532 Force two-norm initial, final = 10.4115 2.97185e-05 Force max component initial, final = 9.77726 2.09926e-05 Final line search alpha, max atom move = 1 2.09926e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0649 | 2.0649 | 2.0649 | 0.0 | 63.54 Neigh | 0.74858 | 0.74858 | 0.74858 | 0.0 | 23.04 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 3.40 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.03 Other | | 0.3246 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 314 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752988 -2228.5121 -2228.5121 -1241.9415 681.82151 -893.00185 -3514.6441 -2228.5121 0 1753000 -2228.5499 -2228.5499 -1521.6505 -1520.1009 -1858.1287 -1186.7219 -2228.5499 0 1753100 -2228.5587 -2228.5587 -9.0491531 -4.1200598 21.629915 -44.657314 -2228.5587 0 1753200 -2228.5593 -2228.5593 5.3197307 -6.9141247 16.464355 6.408962 -2228.5593 0 1753300 -2228.5593 -2228.5593 -5.8282278 -2.9695515 -5.4126229 -9.1025091 -2228.5593 0 1753400 -2228.5593 -2228.5593 -0.74452563 -1.1025105 -0.79091471 -0.34015164 -2228.5593 0 1753500 -2228.5593 -2228.5593 0.034701147 0.014944925 -0.027348633 0.11650715 -2228.5593 0 1753577 -2228.5593 -2228.5593 -0.010213459 -0.011582074 -0.016504832 -0.0025534713 -2228.5593 0 Loop time of 2.7543 on 1 procs for 589 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 = -2228.51207948 -2228.55927415 -2228.55927415 Force two-norm initial, final = 12.3964 8.91109e-05 Force max component initial, final = 11.5937 5.4432e-05 Final line search alpha, max atom move = 1 5.4432e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7289 | 1.7289 | 1.7289 | 0.0 | 62.77 Neigh | 0.69775 | 0.69775 | 0.69775 | 0.0 | 25.33 Comm | 0.15692 | 0.15692 | 0.15692 | 0.0 | 5.70 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.03 Other | | 0.1699 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 352 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753577 -2229.4268 -2229.4268 -1344.7712 846.05176 -1046.3796 -3833.9859 -2229.4268 0 1753600 -2229.4757 -2229.4757 153.87488 7.3888447 313.78284 140.45295 -2229.4757 0 1753700 -2229.4828 -2229.4828 78.261934 177.88196 -13.831477 70.735321 -2229.4828 0 1753800 -2229.4834 -2229.4834 -0.62717116 1.2650713 0.92849302 -4.0750778 -2229.4834 0 1753900 -2229.4834 -2229.4834 11.391909 27.689819 0.44105408 6.0448545 -2229.4834 0 1754000 -2229.4834 -2229.4834 -0.76901979 -0.58932241 -0.70466267 -1.0130743 -2229.4834 0 1754100 -2229.4834 -2229.4834 0.13648809 0.61186607 0.40233431 -0.6047361 -2229.4834 0 1754200 -2229.4834 -2229.4834 -0.12909533 -0.2071389 -0.11247557 -0.067671525 -2229.4834 0 1754300 -2229.4834 -2229.4834 0.0064467946 0.0060517041 0.0075852175 0.0057034623 -2229.4834 0 1754400 -2229.4834 -2229.4834 0.00039411847 -1.8551751e-05 0.00077164056 0.00042926659 -2229.4834 0 1754500 -2229.4834 -2229.4834 1.1527222e-05 2.7422436e-05 7.439463e-07 6.415285e-06 -2229.4834 0 1754573 -2229.4834 -2229.4834 -8.9034276e-06 4.0901166e-05 -6.3884081e-05 -3.7273679e-06 -2229.4834 0 Loop time of 3.52811 on 1 procs for 996 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 = -2229.42683612 -2229.48343565 -2229.48343565 Force two-norm initial, final = 13.6429 2.52067e-07 Force max component initial, final = 12.6436 2.10629e-07 Final line search alpha, max atom move = 1 2.10629e-07 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2408 | 2.2408 | 2.2408 | 0.0 | 63.51 Neigh | 0.78681 | 0.78681 | 0.78681 | 0.0 | 22.30 Comm | 0.16078 | 0.16078 | 0.16078 | 0.0 | 4.56 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.03 Other | | 0.3383 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 408 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754573 -2230.3392 -2230.3392 -1290.0092 1002.0465 -1181.9253 -3690.1487 -2230.3392 0 1754600 -2230.3886 -2230.3886 -15.827526 102.94946 -153.1775 2.7454627 -2230.3886 0 1754700 -2230.3931 -2230.3931 -5.4790302 37.627114 -15.205168 -38.859037 -2230.3931 0 1754800 -2230.3938 -2230.3938 -8.2666612 9.2867323 -35.187269 1.1005534 -2230.3938 0 1754900 -2230.3938 -2230.3938 2.8308366 9.8907163 0.4846998 -1.8829064 -2230.3938 0 1755000 -2230.3938 -2230.3938 -0.047720177 -0.094867428 -0.028285124 -0.020007979 -2230.3938 0 1755100 -2230.3938 -2230.3938 -0.015452051 -0.039488572 -0.024640348 0.017772766 -2230.3938 0 1755103 -2230.3938 -2230.3938 0.023248932 0.084016163 0.006182899 -0.020452264 -2230.3938 0 Loop time of 1.30218 on 1 procs for 530 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 = -2230.33922528 -2230.39383563 -2230.39383563 Force two-norm initial, final = 13.4337 0.000345173 Force max component initial, final = 12.1657 0.000276858 Final line search alpha, max atom move = 1 0.000276858 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80845 | 0.80845 | 0.80845 | 0.0 | 62.08 Neigh | 0.33989 | 0.33989 | 0.33989 | 0.0 | 26.10 Comm | 0.04941 | 0.04941 | 0.04941 | 0.0 | 3.79 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.05 Other | | 0.1037 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 302 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755103 -2231.1034 -2231.1034 -1032.2488 1140.4662 -1255.1313 -2982.0813 -2231.1034 0 1755200 -2231.1398 -2231.1398 7.734681 -6.4314036 -3.7431904 33.378637 -2231.1398 0 1755300 -2231.1405 -2231.1405 -2.0057771 -3.3390076 -23.021019 20.342695 -2231.1405 0 1755400 -2231.1405 -2231.1405 0.53285319 0.67238615 -0.25338057 1.179554 -2231.1405 0 1755500 -2231.1405 -2231.1405 -0.36530851 -0.34760613 -0.063679651 -0.68463975 -2231.1405 0 1755600 -2231.1405 -2231.1405 -0.13909526 -0.30409973 -0.10127206 -0.011913992 -2231.1405 0 1755700 -2231.1405 -2231.1405 -0.032971235 -0.015756772 -0.11785964 0.034702705 -2231.1405 0 1755800 -2231.1405 -2231.1405 -0.088527238 -0.066706118 -0.13904114 -0.059834457 -2231.1405 0 1755900 -2231.1405 -2231.1405 -0.0147187 -0.011232762 -0.0033769713 -0.029546367 -2231.1405 0 1755955 -2231.1405 -2231.1405 0.0018008581 0.0030063987 0.009289755 -0.0068935794 -2231.1405 0 Loop time of 3.21895 on 1 procs for 852 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 = -2231.10339773 -2231.1405208 -2231.1405208 Force two-norm initial, final = 11.4983 3.94325e-05 Force max component initial, final = 9.82855 3.06155e-05 Final line search alpha, max atom move = 1 3.06155e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1868 | 2.1868 | 2.1868 | 0.0 | 67.94 Neigh | 0.5831 | 0.5831 | 0.5831 | 0.0 | 18.11 Comm | 0.16405 | 0.16405 | 0.16405 | 0.0 | 5.10 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.03 Other | | 0.2838 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 Neighbor list builds = 298 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755955 -2231.5191 -2231.5191 -526.84342 1244.3901 -1247.6947 -1577.2257 -2231.5191 0 1756000 -2231.5295 -2231.5295 -16.098309 -7.3682204 -13.695226 -27.23148 -2231.5295 0 1756100 -2231.5302 -2231.5302 4.4523638 10.838277 13.395403 -10.876588 -2231.5302 0 1756200 -2231.5302 -2231.5302 -2.6511276 -7.5901929 -4.9365201 4.57333 -2231.5302 0 1756300 -2231.5302 -2231.5302 -0.19337006 -0.3172153 -0.46654862 0.20365374 -2231.5302 0 1756400 -2231.5302 -2231.5302 -0.064423357 -0.1107296 0.05807187 -0.14061234 -2231.5302 0 1756485 -2231.5302 -2231.5302 0.0023652069 0.0020471727 -0.0045090929 0.009557541 -2231.5302 0 Loop time of 2.20389 on 1 procs for 530 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.51914779 -2231.5302286 -2231.5302286 Force two-norm initial, final = 7.87424 4.79842e-05 Force max component initial, final = 5.19719 3.14948e-05 Final line search alpha, max atom move = 1 3.14948e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4851 | 1.4851 | 1.4851 | 0.0 | 67.39 Neigh | 0.4504 | 0.4504 | 0.4504 | 0.0 | 20.44 Comm | 0.079326 | 0.079326 | 0.079326 | 0.0 | 3.60 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.03 Other | | 0.1883 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 248 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756485 -2231.3852 -2231.3852 232.65539 1266.534 -1123.416 554.84813 -2231.3852 0 1756500 -2231.3868 -2231.3868 -13.15618 -11.958754 -9.8274363 -17.682348 -2231.3868 0 1756600 -2231.387 -2231.387 -8.3659155 -7.25529 -5.5462946 -12.296162 -2231.387 0 1756700 -2231.387 -2231.387 -0.11480591 -0.58824153 -0.27781344 0.52163724 -2231.387 0 1756800 -2231.387 -2231.387 -0.29175075 -0.23658366 -0.38372597 -0.25494264 -2231.387 0 1756900 -2231.387 -2231.387 0.036343493 0.067745507 -0.00082205617 0.042107027 -2231.387 0 1757000 -2231.387 -2231.387 0.066023834 0.032777252 0.14603096 0.019263293 -2231.387 0 1757069 -2231.387 -2231.387 -0.011456237 -0.0022644925 -0.022641507 -0.0094627109 -2231.387 0 Loop time of 2.09615 on 1 procs for 584 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 = -2231.38524285 -2231.387019 -2231.387019 Force two-norm initial, final = 5.88262 9.49016e-05 Force max component initial, final = 4.17297 7.46147e-05 Final line search alpha, max atom move = 1 7.46147e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5194 | 1.5194 | 1.5194 | 0.0 | 72.49 Neigh | 0.30574 | 0.30574 | 0.30574 | 0.0 | 14.59 Comm | 0.082579 | 0.082579 | 0.082579 | 0.0 | 3.94 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.03 Other | | 0.1876 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48546 ave 48546 max 48546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48546 Ave neighs/atom = 418.5 Neighbor list builds = 176 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757069 -2230.6093 -2230.6093 1168.9102 1174.2518 -881.72688 3214.2057 -2230.6093 0 1757100 -2230.6428 -2230.6428 -424.03004 -323.11168 -472.94581 -476.03263 -2230.6428 0 1757200 -2230.6462 -2230.6462 -9.1385719 13.190836 -30.831308 -9.7752437 -2230.6462 0 1757300 -2230.6464 -2230.6464 2.7216651 5.5246728 -2.2497281 4.8900505 -2230.6464 0 1757400 -2230.6465 -2230.6465 -4.6417071 -7.7614521 -0.32672666 -5.8369425 -2230.6465 0 1757500 -2230.6465 -2230.6465 0.99279908 1.1807047 -3.3064379 5.1041305 -2230.6465 0 1757600 -2230.6465 -2230.6465 -0.37697311 0.34691219 -0.45882066 -1.0190109 -2230.6465 0 1757700 -2230.6465 -2230.6465 0.026565636 0.046458641 -0.055641882 0.088880149 -2230.6465 0 1757800 -2230.6465 -2230.6465 0.016797545 0.010746143 0.0089995839 0.030646908 -2230.6465 0 1757900 -2230.6465 -2230.6465 0.0037036242 0.0058485593 0.01678003 -0.011517717 -2230.6465 0 1757940 -2230.6465 -2230.6465 0.00052020541 -0.0011018345 0.0006539148 0.0020085359 -2230.6465 0 Loop time of 3.38009 on 1 procs for 871 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.60929895 -2230.6464611 -2230.6464611 Force two-norm initial, final = 11.8563 8.81772e-06 Force max component initial, final = 10.5906 6.61764e-06 Final line search alpha, max atom move = 1 6.61764e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2675 | 2.2675 | 2.2675 | 0.0 | 67.08 Neigh | 0.72316 | 0.72316 | 0.72316 | 0.0 | 21.39 Comm | 0.11982 | 0.11982 | 0.11982 | 0.0 | 3.54 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.03 Other | | 0.2684 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 391 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757940 -2229.2918 -2229.2918 2031.8564 954.76627 -583.96937 5724.7722 -2229.2918 0 1758000 -2229.397 -2229.397 -26.486641 -25.586768 -30.078947 -23.794208 -2229.397 0 1758100 -2229.4021 -2229.4021 16.425809 63.811292 5.4934337 -20.027298 -2229.4021 0 1758200 -2229.4023 -2229.4023 1.3799548 1.6613006 -1.0779557 3.5565196 -2229.4023 0 1758300 -2229.4023 -2229.4023 3.1574887 -4.6798688 10.104966 4.0473687 -2229.4023 0 1758400 -2229.4024 -2229.4024 -0.4786568 -0.6979892 -1.1298271 0.39184592 -2229.4024 0 1758500 -2229.4024 -2229.4024 -0.092077764 0.030107494 2.659991 -2.9663318 -2229.4024 0 1758600 -2229.4024 -2229.4024 -0.01228152 -0.12143484 0.37892293 -0.29433265 -2229.4024 0 1758700 -2229.4024 -2229.4024 0.19169023 0.22192294 0.11462347 0.23852429 -2229.4024 0 1758800 -2229.4024 -2229.4024 0.15061336 -0.10388849 0.24499365 0.31073493 -2229.4024 0 1758900 -2229.4024 -2229.4024 0.058776549 0.06332889 0.057078227 0.055922531 -2229.4024 0 1759000 -2229.4024 -2229.4024 -0.0051682727 6.2716429e-05 -0.01215324 -0.0034142943 -2229.4024 0 1759100 -2229.4024 -2229.4024 -7.5848067e-08 0.00034588119 0.00024089502 -0.00058700376 -2229.4024 0 1759200 -2229.4024 -2229.4024 -1.3107e-05 -5.2903772e-06 -1.8933119e-05 -1.5097504e-05 -2229.4024 0 1759300 -2229.4024 -2229.4024 1.8413597e-07 8.443639e-07 3.0742594e-07 -5.9938192e-07 -2229.4024 0 1759322 -2229.4024 -2229.4024 -1.1081859e-07 -7.1823814e-07 -1.1532312e-06 1.5390136e-06 -2229.4024 0 Loop time of 4.94702 on 1 procs for 1382 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.29178677 -2229.40235199 -2229.40235199 Force two-norm initial, final = 19.6269 6.86019e-09 Force max component initial, final = 18.8669 5.07163e-09 Final line search alpha, max atom move = 1 5.07163e-09 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3796 | 3.3796 | 3.3796 | 0.0 | 68.32 Neigh | 0.86348 | 0.86348 | 0.86348 | 0.0 | 17.45 Comm | 0.20135 | 0.20135 | 0.20135 | 0.0 | 4.07 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.01 Modify | 0.0049214 | 0.0049214 | 0.0049214 | 0.0 | 0.10 Other | | 0.4973 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 Neighbor list builds = 444 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759322 -2227.6715 -2227.6715 2622.408 628.78695 -316.98667 7555.4236 -2227.6715 0 1759400 -2227.8473 -2227.8473 -915.59035 -1677.2204 -332.42927 -737.12136 -2227.8473 0 1759500 -2227.8517 -2227.8517 22.712189 -40.618852 101.61074 7.1446829 -2227.8517 0 1759600 -2227.8518 -2227.8518 2.6168077 4.0950047 1.0818233 2.673595 -2227.8518 0 1759700 -2227.8518 -2227.8518 -4.2002486 -0.26058548 -8.8362233 -3.5039369 -2227.8518 0 1759800 -2227.8519 -2227.8519 6.0840485 4.6144539 5.1693104 8.4683811 -2227.8519 0 1759900 -2227.8519 -2227.8519 0.6490551 -1.5543673 0.39489822 3.1066344 -2227.8519 0 1760000 -2227.8519 -2227.8519 0.2359875 0.22117833 0.10756524 0.37921892 -2227.8519 0 1760094 -2227.8519 -2227.8519 -0.089189477 0.0014447195 -0.1471176 -0.12189555 -2227.8519 0 Loop time of 2.46894 on 1 procs for 772 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 = -2227.67147216 -2227.85185277 -2227.85185277 Force two-norm initial, final = 25.5377 0.000651343 Force max component initial, final = 24.9096 0.000485275 Final line search alpha, max atom move = 1 0.000485275 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2625 | 1.2625 | 1.2625 | 0.0 | 51.14 Neigh | 0.91643 | 0.91643 | 0.91643 | 0.0 | 37.12 Comm | 0.12326 | 0.12326 | 0.12326 | 0.0 | 4.99 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.04 Other | | 0.1655 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48466 ave 48466 max 48466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48466 Ave neighs/atom = 417.81 Neighbor list builds = 401 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760094 -2225.9782 -2225.9782 2795.3583 225.03914 -153.97123 8315.0071 -2225.9782 0 1760100 -2226.1234 -2226.1234 -1362.5985 -2250.5789 -2437.9673 600.75085 -2226.1234 0 1760200 -2226.1861 -2226.1861 -69.999007 96.922174 -461.04921 154.13002 -2226.1861 0 1760300 -2226.1921 -2226.1921 -2.3869574 -7.7966808 -1.6547431 2.2905516 -2226.1921 0 1760400 -2226.1922 -2226.1922 -10.49425 2.7186766 -13.326185 -20.875242 -2226.1922 0 1760500 -2226.1922 -2226.1922 -1.6044958 2.1180632 -1.7376728 -5.1938779 -2226.1922 0 1760600 -2226.1922 -2226.1922 -1.7776273 -1.7055562 -0.23796318 -3.3893625 -2226.1922 0 1760700 -2226.1922 -2226.1922 0.7056465 2.6759701 -3.0122956 2.453265 -2226.1922 0 1760715 -2226.1922 -2226.1922 -0.01600924 -0.06305586 -0.024992487 0.040020626 -2226.1922 0 Loop time of 2.56187 on 1 procs for 621 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 = -2225.97816506 -2226.19223251 -2226.19223251 Force two-norm initial, final = 28.0119 0.00047099 Force max component initial, final = 27.4275 0.000208133 Final line search alpha, max atom move = 1 0.000208133 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2978 | 1.2978 | 1.2978 | 0.0 | 50.66 Neigh | 1.0521 | 1.0521 | 1.0521 | 0.0 | 41.07 Comm | 0.091445 | 0.091445 | 0.091445 | 0.0 | 3.57 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.03 Other | | 0.1195 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 500 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760715 -2224.3614 -2224.3614 2769.7326 -48.677814 -21.132895 8379.0085 -2224.3614 0 1760800 -2224.571 -2224.571 7.807085 113.11244 -49.124681 -40.566502 -2224.571 0 1760900 -2224.573 -2224.573 7.7865742 -65.180419 57.804096 30.736045 -2224.573 0 1761000 -2224.5732 -2224.5732 9.9396798 25.750489 26.807734 -22.739184 -2224.5732 0 1761100 -2224.5732 -2224.5732 -2.2810357 0.74848361 3.3112449 -10.902836 -2224.5732 0 1761200 -2224.5732 -2224.5732 0.18107754 0.19678423 0.21832588 0.1281225 -2224.5732 0 1761300 -2224.5732 -2224.5732 -0.10911761 -0.064739619 0.020128067 -0.28274129 -2224.5732 0 1761317 -2224.5732 -2224.5732 0.00010710799 -0.023743695 0.021609972 0.002455047 -2224.5732 0 Loop time of 1.7021 on 1 procs for 602 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 = -2224.3614413 -2224.57321884 -2224.57321884 Force two-norm initial, final = 28.2114 0.000111527 Force max component initial, final = 27.6541 7.84172e-05 Final line search alpha, max atom move = 1 7.84172e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85164 | 0.85164 | 0.85164 | 0.0 | 50.03 Neigh | 0.65671 | 0.65671 | 0.65671 | 0.0 | 38.58 Comm | 0.063732 | 0.063732 | 0.063732 | 0.0 | 3.74 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.04 Other | | 0.1291 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 449 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761317 -2222.8912 -2222.8912 2611.9131 -188.15505 66.11329 7957.7812 -2222.8912 0 1761400 -2223.0774 -2223.0774 45.162834 25.429991 65.105357 44.953154 -2223.0774 0 1761500 -2223.0793 -2223.0793 -69.392754 -135.27023 -3.4707834 -69.437243 -2223.0793 0 1761600 -2223.0795 -2223.0795 0.72369448 -0.20636051 4.1701626 -1.7927187 -2223.0795 0 1761700 -2223.0795 -2223.0795 -1.1337496 9.3322242 -18.819212 6.0857389 -2223.0795 0 1761800 -2223.0795 -2223.0795 3.0125012 6.0438676 4.3501183 -1.3564823 -2223.0795 0 1761900 -2223.0795 -2223.0795 -0.093896695 -0.43958031 0.033675535 0.12421469 -2223.0795 0 1762000 -2223.0795 -2223.0795 0.053570584 0.2131384 -0.30622016 0.25379352 -2223.0795 0 1762100 -2223.0795 -2223.0795 -0.077365649 -0.051338131 -0.1587799 -0.021978917 -2223.0795 0 1762194 -2223.0795 -2223.0795 0.0034153607 0.010563262 -0.0018637784 0.001546599 -2223.0795 0 Loop time of 2.11814 on 1 procs for 877 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.89116057 -2223.07952225 -2223.07952225 Force two-norm initial, final = 26.7958 4.16277e-05 Force max component initial, final = 26.2786 3.49055e-05 Final line search alpha, max atom move = 1 3.49055e-05 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3107 | 1.3107 | 1.3107 | 0.0 | 61.88 Neigh | 0.52627 | 0.52627 | 0.52627 | 0.0 | 24.85 Comm | 0.10338 | 0.10338 | 0.10338 | 0.0 | 4.88 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.05 Other | | 0.1765 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 422 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762194 -2221.6019 -2221.6019 2346.3888 -295.49831 95.501643 7239.1631 -2221.6019 0 1762200 -2221.7048 -2221.7048 -1302.7115 -2134.2552 -2151.9563 378.07697 -2221.7048 0 1762300 -2221.7535 -2221.7535 -286.52919 -692.14304 155.29286 -322.73741 -2221.7535 0 1762400 -2221.7552 -2221.7552 16.354513 4.6809377 28.592902 15.789699 -2221.7552 0 1762500 -2221.7555 -2221.7555 1.5223697 1.9585144 -0.57682774 3.1854224 -2221.7555 0 1762600 -2221.7555 -2221.7555 1.0097778 1.7103432 0.92058492 0.3984053 -2221.7555 0 1762700 -2221.7555 -2221.7555 0.061878265 0.15435369 0.028754875 0.0025262242 -2221.7555 0 1762800 -2221.7555 -2221.7555 0.045650014 0.014239058 0.11039169 0.0123193 -2221.7555 0 1762900 -2221.7555 -2221.7555 0.038968834 -0.04045878 0.080361305 0.077003977 -2221.7555 0 1762946 -2221.7555 -2221.7555 0.024257298 0.24898235 0.11644168 -0.29265214 -2221.7555 0 Loop time of 2.53034 on 1 procs for 752 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 = -2221.60186703 -2221.75547131 -2221.75547131 Force two-norm initial, final = 24.3842 0.0013305 Force max component initial, final = 23.9189 0.000966933 Final line search alpha, max atom move = 1 0.000966933 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.49 | 1.49 | 1.49 | 0.0 | 58.89 Neigh | 0.65397 | 0.65397 | 0.65397 | 0.0 | 25.85 Comm | 0.17196 | 0.17196 | 0.17196 | 0.0 | 6.80 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.03 Other | | 0.2133 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 344 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762946 -2220.5019 -2220.5019 1982.6106 -385.01112 86.268982 6246.5741 -2220.5019 0 1763000 -2220.6129 -2220.6129 -201.22442 -44.140051 -421.94457 -137.58864 -2220.6129 0 1763100 -2220.6181 -2220.6181 -1.6172653 0.21836996 7.9981702 -13.068336 -2220.6181 0 1763200 -2220.6183 -2220.6183 -12.250065 -21.70492 -15.308224 0.26295037 -2220.6183 0 1763300 -2220.6184 -2220.6184 -1.2521801 -5.026172 1.0969816 0.17265007 -2220.6184 0 1763400 -2220.6184 -2220.6184 0.0015099644 0.15904768 -0.18752463 0.033006836 -2220.6184 0 1763500 -2220.6184 -2220.6184 -0.016843692 0.090243951 -0.088972993 -0.051802035 -2220.6184 0 1763600 -2220.6184 -2220.6184 0.004512315 0.004190876 0.0087315598 0.00061450933 -2220.6184 0 1763700 -2220.6184 -2220.6184 -0.0024817076 -0.012170073 -0.01176416 0.01648911 -2220.6184 0 1763800 -2220.6184 -2220.6184 -0.0011863142 -0.0009075879 -0.00064039726 -0.0020109574 -2220.6184 0 1763807 -2220.6184 -2220.6184 0.0019605906 0.0022037535 0.0012757145 0.0024023037 -2220.6184 0 Loop time of 2.10348 on 1 procs for 861 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 = -2220.50191674 -2220.61836104 -2220.61836104 Force two-norm initial, final = 21.0697 1.15963e-05 Force max component initial, final = 20.65 7.94152e-06 Final line search alpha, max atom move = 1 7.94152e-06 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.503 | 1.503 | 1.503 | 0.0 | 71.45 Neigh | 0.3575 | 0.3575 | 0.3575 | 0.0 | 17.00 Comm | 0.063695 | 0.063695 | 0.063695 | 0.0 | 3.03 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.04 Other | | 0.1783 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48247 ave 48247 max 48247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48247 Ave neighs/atom = 415.922 Neighbor list builds = 324 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763807 -2219.585 -2219.585 1657.2839 -383.27715 88.036808 5267.0921 -2219.585 0 1763900 -2219.6671 -2219.6671 154.42469 325.72885 55.886207 81.658995 -2219.6671 0 1764000 -2219.6682 -2219.6682 7.3298011 -14.917613 -15.067456 51.974472 -2219.6682 0 1764100 -2219.6683 -2219.6683 -0.43399005 -0.079098886 -0.15032362 -1.0725476 -2219.6683 0 1764200 -2219.6683 -2219.6683 0.25030878 -0.83090393 -0.089892551 1.6717228 -2219.6683 0 1764300 -2219.6683 -2219.6683 -0.44187832 -0.067588506 -1.1905003 -0.067546117 -2219.6683 0 1764400 -2219.6683 -2219.6683 0.17021167 -0.21030971 0.18290455 0.53804017 -2219.6683 0 1764500 -2219.6683 -2219.6683 0.00080726364 -0.12722377 -0.22299987 0.35264543 -2219.6683 0 1764600 -2219.6683 -2219.6683 0.0052132144 0.0018974418 0.0098999473 0.0038422542 -2219.6683 0 1764638 -2219.6683 -2219.6683 7.1617037e-05 -0.00023256693 -1.2755368e-05 0.00046017341 -2219.6683 0 Loop time of 2.96743 on 1 procs for 831 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 = -2219.58501609 -2219.66827991 -2219.66827991 Force two-norm initial, final = 17.7805 3.23044e-06 Force max component initial, final = 17.4201 1.52195e-06 Final line search alpha, max atom move = 1 1.52195e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9077 | 1.9077 | 1.9077 | 0.0 | 64.29 Neigh | 0.70895 | 0.70895 | 0.70895 | 0.0 | 23.89 Comm | 0.15985 | 0.15985 | 0.15985 | 0.0 | 5.39 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.03 Other | | 0.1899 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 336 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764638 -2218.8435 -2218.8435 1345.579 -335.12608 82.770633 4289.0923 -2218.8435 0 1764700 -2218.8963 -2218.8963 -104.20288 -55.624322 -87.835196 -169.14911 -2218.8963 0 1764800 -2218.899 -2218.899 -18.065777 -62.798911 -6.4223367 15.023915 -2218.899 0 1764900 -2218.8992 -2218.8992 -5.2409043 -4.4494956 -5.7257553 -5.5474621 -2218.8992 0 1765000 -2218.8992 -2218.8992 -0.73118593 0.012633278 -1.1029159 -1.1032752 -2218.8992 0 1765100 -2218.8992 -2218.8992 -0.051036201 0.00034938278 -0.068191903 -0.085266084 -2218.8992 0 1765200 -2218.8992 -2218.8992 0.14239737 0.21801831 0.14878838 0.060385412 -2218.8992 0 1765300 -2218.8992 -2218.8992 -0.059927993 -0.028978984 -0.064991319 -0.085813677 -2218.8992 0 1765302 -2218.8992 -2218.8992 -0.0013597101 -0.0099663216 0.012579371 -0.0066921793 -2218.8992 0 Loop time of 2.75111 on 1 procs for 664 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 = -2218.84348254 -2218.89922863 -2218.89922863 Force two-norm initial, final = 14.4855 8.33766e-05 Force max component initial, final = 14.1911 4.1633e-05 Final line search alpha, max atom move = 1 4.1633e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6598 | 1.6598 | 1.6598 | 0.0 | 60.33 Neigh | 0.75925 | 0.75925 | 0.75925 | 0.0 | 27.60 Comm | 0.098044 | 0.098044 | 0.098044 | 0.0 | 3.56 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.03 Other | | 0.233 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 395 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765302 -2218.2711 -2218.2711 996.7023 -337.09914 46.678154 3280.5279 -2218.2711 0 1765400 -2218.3042 -2218.3042 20.062594 -23.812528 63.950422 20.049888 -2218.3042 0 1765500 -2218.3046 -2218.3046 12.43054 1.7938228 14.42782 21.069978 -2218.3046 0 1765600 -2218.3046 -2218.3046 -0.25769823 -4.7574482 -2.4721952 6.4565487 -2218.3046 0 1765700 -2218.3046 -2218.3046 1.9057431 4.7382761 8.1462104 -7.1672573 -2218.3046 0 1765800 -2218.3046 -2218.3046 0.15167009 0.15011479 0.22580863 0.079086849 -2218.3046 0 1765900 -2218.3046 -2218.3046 0.028823353 -0.17226081 0.098657676 0.16007319 -2218.3046 0 1766000 -2218.3046 -2218.3046 -0.040242763 -0.26294816 0.1329009 0.0093189702 -2218.3046 0 1766100 -2218.3046 -2218.3046 0.041646277 0.11327487 0.027867171 -0.016203208 -2218.3046 0 1766200 -2218.3046 -2218.3046 0.060093535 -9.23897e-05 0.20769458 -0.027321583 -2218.3046 0 1766227 -2218.3046 -2218.3046 -0.075737073 -0.1130924 -0.13744862 0.023329802 -2218.3046 0 Loop time of 3.20294 on 1 procs for 925 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 = -2218.27114636 -2218.30464867 -2218.30464867 Force two-norm initial, final = 11.1065 0.0006066 Force max component initial, final = 10.8577 0.000455022 Final line search alpha, max atom move = 1 0.000455022 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3798 | 2.3798 | 2.3798 | 0.0 | 74.30 Neigh | 0.47221 | 0.47221 | 0.47221 | 0.0 | 14.74 Comm | 0.1219 | 0.1219 | 0.1219 | 0.0 | 3.81 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.03 Other | | 0.2277 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 288 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766227 -2217.8598 -2217.8598 744.39553 -200.29972 50.158898 2383.3274 -2217.8598 0 1766300 -2217.8772 -2217.8772 4.1571142 -38.925988 64.757714 -13.360383 -2217.8772 0 1766400 -2217.8775 -2217.8775 1.5850066 9.7489523 -1.4218224 -3.5721102 -2217.8775 0 1766500 -2217.8775 -2217.8775 6.7810088 9.8555314 0.55237449 9.9351206 -2217.8775 0 1766600 -2217.8776 -2217.8776 -0.70578786 -2.6005917 -0.33189775 0.81512585 -2217.8776 0 1766700 -2217.8776 -2217.8776 0.27921026 -0.11727715 0.2093773 0.74553063 -2217.8776 0 1766800 -2217.8776 -2217.8776 -0.091048028 -0.087365236 -0.0079460681 -0.17783278 -2217.8776 0 1766900 -2217.8776 -2217.8776 -0.26257587 -0.069322419 -1.1592025 0.44079735 -2217.8776 0 1767000 -2217.8776 -2217.8776 -0.040909758 -0.067069475 -0.078630272 0.022970474 -2217.8776 0 1767100 -2217.8776 -2217.8776 0.00049478298 -0.0031393978 -0.002734979 0.0073587257 -2217.8776 0 1767200 -2217.8776 -2217.8776 -0.00012651613 -0.00029034992 -7.7191257e-05 -1.2007219e-05 -2217.8776 0 1767300 -2217.8776 -2217.8776 7.7829484e-07 9.4784167e-07 1.0353741e-06 3.516687e-07 -2217.8776 0 1767364 -2217.8776 -2217.8776 3.8530133e-07 -1.0721619e-07 1.0611616e-06 2.0195862e-07 -2217.8776 0 Loop time of 3.1629 on 1 procs for 1137 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.85984948 -2217.87755136 -2217.87755136 Force two-norm initial, final = 8.05407 3.60178e-09 Force max component initial, final = 7.89019 3.51366e-09 Final line search alpha, max atom move = 1 3.51366e-09 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0186 | 2.0186 | 2.0186 | 0.0 | 63.82 Neigh | 0.6532 | 0.6532 | 0.6532 | 0.0 | 20.65 Comm | 0.18635 | 0.18635 | 0.18635 | 0.0 | 5.89 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.04 Other | | 0.3032 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 324 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767364 -2217.6043 -2217.6043 456.36679 -148.61942 42.775504 1474.9443 -2217.6043 0 1767400 -2217.6107 -2217.6107 25.540708 22.732198 17.151814 36.738111 -2217.6107 0 1767500 -2217.6111 -2217.6111 -1.9755699 -48.022755 6.0776076 36.018437 -2217.6111 0 1767600 -2217.6112 -2217.6112 -19.729231 -10.892597 -20.986995 -27.3081 -2217.6112 0 1767700 -2217.6112 -2217.6112 -0.40952747 -0.84148256 -0.315759 -0.071340856 -2217.6112 0 1767800 -2217.6112 -2217.6112 -0.2734291 -0.20442571 -0.49182336 -0.12403824 -2217.6112 0 1767900 -2217.6112 -2217.6112 -0.2154201 -0.19058118 -0.27844219 -0.17723692 -2217.6112 0 1768000 -2217.6112 -2217.6112 -0.27786696 -0.32617684 -0.28681369 -0.22061037 -2217.6112 0 1768100 -2217.6112 -2217.6112 -0.091036519 0.019149998 -0.26932037 -0.022939187 -2217.6112 0 1768155 -2217.6112 -2217.6112 -0.014374737 -0.096043834 -0.09069572 0.14361534 -2217.6112 0 Loop time of 2.38339 on 1 procs for 791 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 = -2217.60427545 -2217.61116284 -2217.61116284 Force two-norm initial, final = 4.99284 0.000862305 Force max component initial, final = 4.88385 0.000475542 Final line search alpha, max atom move = 1 0.000475542 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5014 | 1.5014 | 1.5014 | 0.0 | 63.00 Neigh | 0.57787 | 0.57787 | 0.57787 | 0.0 | 24.25 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 4.23 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.04 Other | | 0.2022 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 312 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768155 -2217.5014 -2217.5014 178.90633 -46.80267 3.3260888 580.19556 -2217.5014 0 1768200 -2217.5024 -2217.5024 -1.5486986 -7.8081253 -12.710432 15.872461 -2217.5024 0 1768300 -2217.5025 -2217.5025 0.059802439 2.2194251 1.912135 -3.9521528 -2217.5025 0 1768400 -2217.5025 -2217.5025 0.036571331 -1.4556658 2.002537 -0.43715722 -2217.5025 0 1768500 -2217.5025 -2217.5025 1.1486402 0.32749364 2.4799957 0.63843124 -2217.5025 0 1768600 -2217.5025 -2217.5025 -0.064857773 -0.0068587431 -0.10372047 -0.083994103 -2217.5025 0 1768700 -2217.5025 -2217.5025 -0.035756362 -0.049028526 -0.040827279 -0.017413281 -2217.5025 0 1768800 -2217.5025 -2217.5025 -0.00053096813 -0.00074310307 -0.00054413233 -0.00030566901 -2217.5025 0 1768900 -2217.5025 -2217.5025 -1.9489081e-07 -3.1270043e-06 8.3824756e-06 -5.8401437e-06 -2217.5025 0 1768964 -2217.5025 -2217.5025 4.0615562e-07 -2.4512504e-07 1.3854765e-06 7.8115409e-08 -2217.5025 0 Loop time of 1.82438 on 1 procs for 809 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.50138922 -2217.50252137 -2217.50252137 Force two-norm initial, final = 1.96168 4.7064e-09 Force max component initial, final = 1.92138 4.58836e-09 Final line search alpha, max atom move = 1 4.58836e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3926 | 1.3926 | 1.3926 | 0.0 | 76.33 Neigh | 0.22276 | 0.22276 | 0.22276 | 0.0 | 12.21 Comm | 0.057062 | 0.057062 | 0.057062 | 0.0 | 3.13 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.05 Other | | 0.1508 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 202 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768964 -2217.5505 -2217.5505 -52.086334 65.679338 8.7555687 -230.69391 -2217.5505 0 1769000 -2217.5507 -2217.5507 -4.46101 -2.5945323 2.0445185 -12.833016 -2217.5507 0 1769100 -2217.5507 -2217.5507 -1.4636714 12.593328 -22.167175 5.182833 -2217.5507 0 1769200 -2217.5507 -2217.5507 -0.15191778 -0.26750975 -0.077364302 -0.11087928 -2217.5507 0 1769300 -2217.5507 -2217.5507 -0.14672056 -0.07855096 -0.50948512 0.1478744 -2217.5507 0 1769400 -2217.5507 -2217.5507 0.020347738 0.060025957 -0.032824319 0.033841575 -2217.5507 0 1769500 -2217.5507 -2217.5507 0.00047965805 0.00015220309 0.0024085332 -0.0011217622 -2217.5507 0 1769600 -2217.5507 -2217.5507 2.6072775e-06 2.871204e-06 3.58794e-06 1.3626886e-06 -2217.5507 0 1769633 -2217.5507 -2217.5507 -1.1678515e-05 -1.53623e-05 -1.0892881e-05 -8.7803655e-06 -2217.5507 0 Loop time of 1.35389 on 1 procs for 669 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 = -2217.55052741 -2217.55072247 -2217.55072247 Force two-norm initial, final = 0.809189 6.91933e-08 Force max component initial, final = 0.764005 5.08753e-08 Final line search alpha, max atom move = 1 5.08753e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97428 | 0.97428 | 0.97428 | 0.0 | 71.96 Neigh | 0.23034 | 0.23034 | 0.23034 | 0.0 | 17.01 Comm | 0.046565 | 0.046565 | 0.046565 | 0.0 | 3.44 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.05 Other | | 0.1018 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 168 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769633 -2217.751 -2217.751 -341.39971 84.553431 -22.780638 -1085.9719 -2217.751 0 1769700 -2217.7548 -2217.7548 8.9216169 16.488746 18.400567 -8.1244625 -2217.7548 0 1769800 -2217.7549 -2217.7549 0.53897942 9.7198125 -5.8567248 -2.2461494 -2217.7549 0 1769900 -2217.7549 -2217.7549 0.28018092 -0.16924403 0.15340822 0.85637858 -2217.7549 0 1770000 -2217.7549 -2217.7549 0.46066332 0.70030392 0.09695575 0.58473028 -2217.7549 0 1770100 -2217.7549 -2217.7549 -0.21153265 -0.3010489 -0.18802173 -0.14552733 -2217.7549 0 1770188 -2217.7549 -2217.7549 0.085315651 0.26002428 0.052065419 -0.056142744 -2217.7549 0 Loop time of 1.50454 on 1 procs for 555 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.75098433 -2217.7549202 -2217.7549202 Force two-norm initial, final = 3.66828 0.000966805 Force max component initial, final = 3.59643 0.000861042 Final line search alpha, max atom move = 1 0.000861042 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89991 | 0.89991 | 0.89991 | 0.0 | 59.81 Neigh | 0.39997 | 0.39997 | 0.39997 | 0.0 | 26.58 Comm | 0.084795 | 0.084795 | 0.084795 | 0.0 | 5.64 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.04 Other | | 0.1192 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 192 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770188 -2218.1057 -2218.1057 -577.74598 194.33554 -39.108967 -1888.4645 -2218.1057 0 1770200 -2218.1146 -2218.1146 82.767667 206.13809 -3.1678795 45.332792 -2218.1146 0 1770300 -2218.1178 -2218.1178 2.6299757 2.5003812 -2.9037362 8.293282 -2218.1178 0 1770400 -2218.1179 -2218.1179 -11.015036 10.322565 -19.5341 -23.833574 -2218.1179 0 1770500 -2218.1179 -2218.1179 -1.5700854 -0.66140997 -1.5037255 -2.5451206 -2218.1179 0 1770600 -2218.1179 -2218.1179 1.0368985 1.1771455 1.3797797 0.55377036 -2218.1179 0 1770700 -2218.1179 -2218.1179 0.044933531 -0.032304128 -0.073557187 0.24066191 -2218.1179 0 1770800 -2218.1179 -2218.1179 0.054558944 0.10028262 0.13957472 -0.076180507 -2218.1179 0 1770880 -2218.1179 -2218.1179 0.0051279716 0.029081294 -0.032826459 0.01912908 -2218.1179 0 Loop time of 2.57852 on 1 procs for 692 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 = -2218.1057094 -2218.11789811 -2218.11789811 Force two-norm initial, final = 6.39342 0.000171155 Force max component initial, final = 6.25348 0.000108686 Final line search alpha, max atom move = 1 0.000108686 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4943 | 1.4943 | 1.4943 | 0.0 | 57.95 Neigh | 0.67127 | 0.67127 | 0.67127 | 0.0 | 26.03 Comm | 0.15232 | 0.15232 | 0.15232 | 0.0 | 5.91 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.03 Other | | 0.2597 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 348 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770880 -2218.62 -2218.62 -845.31099 212.86294 -55.486136 -2693.3098 -2218.62 0 1770900 -2218.6411 -2218.6411 -451.17393 -595.23256 -410.71286 -347.57637 -2218.6411 0 1771000 -2218.645 -2218.645 3.1609094 -0.79004257 19.582879 -9.3101081 -2218.645 0 1771100 -2218.6452 -2218.6452 -10.297741 -19.743137 3.8300584 -14.980144 -2218.6452 0 1771200 -2218.6453 -2218.6453 -0.49416856 -3.7380611 1.8614767 0.39407877 -2218.6453 0 1771300 -2218.6453 -2218.6453 0.021975056 0.25234197 0.12865316 -0.31506996 -2218.6453 0 1771400 -2218.6453 -2218.6453 -0.30444323 -0.14314591 -0.32195509 -0.4482287 -2218.6453 0 1771500 -2218.6453 -2218.6453 -0.036199336 0.1492657 -0.0015518093 -0.2563119 -2218.6453 0 1771521 -2218.6453 -2218.6453 -0.17880465 -0.064895102 -0.056552504 -0.41496635 -2218.6453 0 Loop time of 2.44071 on 1 procs for 641 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 = -2218.62004844 -2218.64526693 -2218.64526693 Force two-norm initial, final = 9.09816 0.00156994 Force max component initial, final = 8.91722 0.0013739 Final line search alpha, max atom move = 1 0.0013739 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3761 | 1.3761 | 1.3761 | 0.0 | 56.38 Neigh | 0.75792 | 0.75792 | 0.75792 | 0.0 | 31.05 Comm | 0.12533 | 0.12533 | 0.12533 | 0.0 | 5.13 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.03 Other | | 0.1805 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 338 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771521 -2219.3002 -2219.3002 -1101.0736 262.76158 -84.33762 -3481.6447 -2219.3002 0 1771600 -2219.3413 -2219.3413 82.288959 28.848247 172.68524 45.333391 -2219.3413 0 1771700 -2219.343 -2219.343 -11.20299 3.0451614 -24.959369 -11.694763 -2219.343 0 1771800 -2219.3431 -2219.3431 -0.0034357201 -0.46703404 -1.4772551 1.933982 -2219.3431 0 1771900 -2219.3431 -2219.3431 0.27884182 3.2680822 -1.5258188 -0.90573803 -2219.3431 0 1772000 -2219.3431 -2219.3431 -0.2625073 0.63256012 -0.73034343 -0.6897386 -2219.3431 0 1772100 -2219.3431 -2219.3431 -0.48170805 -0.57336906 -0.031702914 -0.84005218 -2219.3431 0 1772200 -2219.3431 -2219.3431 0.49043722 2.6702941 -0.62170051 -0.57728194 -2219.3431 0 1772300 -2219.3431 -2219.3431 0.00059535363 -0.086580926 0.0050640433 0.083302944 -2219.3431 0 1772400 -2219.3431 -2219.3431 0.0058640597 0.0075244933 0.027750898 -0.017683213 -2219.3431 0 1772499 -2219.3431 -2219.3431 -0.0071714008 0.0016147242 -0.0033211825 -0.019807744 -2219.3431 0 Loop time of 3.46104 on 1 procs for 978 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 = -2219.30017201 -2219.34312653 -2219.34312653 Force two-norm initial, final = 11.7578 8.17047e-05 Force max component initial, final = 11.5246 6.55654e-05 Final line search alpha, max atom move = 1 6.55654e-05 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.115 | 2.115 | 2.115 | 0.0 | 61.11 Neigh | 0.90181 | 0.90181 | 0.90181 | 0.0 | 26.06 Comm | 0.21771 | 0.21771 | 0.21771 | 0.0 | 6.29 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.03 Other | | 0.2253 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 406 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772499 -2220.1547 -2220.1547 -1307.2524 317.30867 -34.679022 -4204.3867 -2220.1547 0 1772500 -2220.1575 -2220.1575 572.99019 950.2733 808.25313 -39.555874 -2220.1575 0 1772600 -2220.2179 -2220.2179 5.9444332 -120.48045 -263.23257 401.54631 -2220.2179 0 1772700 -2220.2194 -2220.2194 -38.224109 -46.987518 -107.75785 40.073043 -2220.2194 0 1772800 -2220.2195 -2220.2195 -1.2962898 -1.320692 -3.1427992 0.57462188 -2220.2195 0 1772900 -2220.2195 -2220.2195 1.416844 -0.029310048 3.1735311 1.1063108 -2220.2195 0 1773000 -2220.2195 -2220.2195 -1.9754979 -2.0595773 -3.0104864 -0.85642994 -2220.2195 0 1773100 -2220.2195 -2220.2195 -0.07382901 -0.092547269 0.41274342 -0.54168319 -2220.2195 0 1773200 -2220.2195 -2220.2195 0.074647797 0.28545615 0.13068963 -0.19220239 -2220.2195 0 1773300 -2220.2195 -2220.2195 0.013120766 0.00050295433 0.011506299 0.027353046 -2220.2195 0 1773400 -2220.2195 -2220.2195 0.031319924 0.034312355 0.06122125 -0.0015738337 -2220.2195 0 1773500 -2220.2195 -2220.2195 -0.00020790001 -0.0011870426 -0.00072709722 0.0012904398 -2220.2195 0 1773600 -2220.2195 -2220.2195 0.00052251316 0.0034118352 -0.001782245 -6.2050708e-05 -2220.2195 0 1773609 -2220.2195 -2220.2195 -0.0090479916 -0.0085675558 -0.0068881271 -0.011688292 -2220.2195 0 Loop time of 3.49729 on 1 procs for 1110 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.15468703 -2220.21947603 -2220.21947603 Force two-norm initial, final = 14.1981 5.32691e-05 Force max component initial, final = 13.9127 3.86777e-05 Final line search alpha, max atom move = 1 3.86777e-05 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2161 | 2.2161 | 2.2161 | 0.0 | 63.37 Neigh | 0.83511 | 0.83511 | 0.83511 | 0.0 | 23.88 Comm | 0.12272 | 0.12272 | 0.12272 | 0.0 | 3.51 Output | 0.011911 | 0.011911 | 0.011911 | 0.0 | 0.34 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.03 Other | | 0.3103 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 484 Dangerous builds = 353 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773609 -2221.1896 -2221.1896 -1575.2727 292.30068 -57.001877 -4961.1168 -2221.1896 0 1773700 -2221.2787 -2221.2787 29.350276 -97.349162 53.145247 132.25474 -2221.2787 0 1773800 -2221.2809 -2221.2809 16.815874 48.930077 -45.887725 47.40527 -2221.2809 0 1773900 -2221.281 -2221.281 1.4869653 -6.8294607 11.266736 0.023620202 -2221.281 0 1774000 -2221.2811 -2221.2811 1.6314774 8.2942045 -2.6135497 -0.78622254 -2221.2811 0 1774100 -2221.2811 -2221.2811 -2.5779629 -1.1847332 -2.7420983 -3.8070571 -2221.2811 0 1774200 -2221.2811 -2221.2811 -0.94924259 -0.098987102 -0.031512625 -2.7172281 -2221.2811 0 1774300 -2221.2811 -2221.2811 -1.2846361 -3.4096568 -2.3431456 1.8988941 -2221.2811 0 1774336 -2221.2811 -2221.2811 -0.087585274 -0.014128774 0.16463627 -0.41326332 -2221.2811 0 Loop time of 2.20271 on 1 procs for 727 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 = -2221.18956703 -2221.28106987 -2221.28106987 Force two-norm initial, final = 16.7323 0.00149265 Force max component initial, final = 16.4108 0.00136704 Final line search alpha, max atom move = 1 0.00136704 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1944 | 1.1944 | 1.1944 | 0.0 | 54.23 Neigh | 0.74617 | 0.74617 | 0.74617 | 0.0 | 33.88 Comm | 0.10524 | 0.10524 | 0.10524 | 0.0 | 4.78 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.04 Other | | 0.1559 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 562 Dangerous builds = 393 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774336 -2222.4077 -2222.4077 -1833.2386 246.46035 -92.804908 -5653.3711 -2222.4077 0 1774400 -2222.5228 -2222.5228 -169.98351 -340.04674 -151.8982 -18.005595 -2222.5228 0 1774500 -2222.529 -2222.529 -8.673335 -22.996625 5.2214142 -8.2447946 -2222.529 0 1774600 -2222.529 -2222.529 -10.523026 -3.8364882 -12.348754 -15.383836 -2222.529 0 1774700 -2222.529 -2222.529 -2.337415 -2.9900006 -0.69141501 -3.3308295 -2222.529 0 1774800 -2222.529 -2222.529 0.79929739 1.1315197 0.74091145 0.52546098 -2222.529 0 1774900 -2222.529 -2222.529 0.052740947 0.17073253 -0.023694117 0.011184431 -2222.529 0 1775000 -2222.529 -2222.529 -0.032240928 0.032663346 -0.016952795 -0.11243334 -2222.529 0 1775007 -2222.529 -2222.529 -0.046525075 -0.0035237313 -0.15252984 0.016478347 -2222.529 0 Loop time of 1.62394 on 1 procs for 671 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 = -2222.40773733 -2222.52904635 -2222.52904635 Force two-norm initial, final = 19.0515 0.000527449 Force max component initial, final = 18.6926 0.000504112 Final line search alpha, max atom move = 1 0.000504112 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97633 | 0.97633 | 0.97633 | 0.0 | 60.12 Neigh | 0.45807 | 0.45807 | 0.45807 | 0.0 | 28.21 Comm | 0.069978 | 0.069978 | 0.069978 | 0.0 | 4.31 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.05 Other | | 0.1187 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 310 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775007 -2223.8038 -2223.8038 -2074.2556 173.30212 -89.110455 -6306.9584 -2223.8038 0 1775100 -2223.9544 -2223.9544 -154.62865 -332.45235 -125.1784 -6.2551851 -2223.9544 0 1775200 -2223.9557 -2223.9557 -171.07183 -182.93669 -343.43407 13.155264 -2223.9557 0 1775300 -2223.956 -2223.956 1.4917098 0.83727566 4.3486038 -0.71075019 -2223.956 0 1775400 -2223.956 -2223.956 -2.9090852 -6.2661964 -1.0946042 -1.3664549 -2223.956 0 1775500 -2223.956 -2223.956 0.65517513 2.7707558 2.0310659 -2.8362963 -2223.956 0 1775600 -2223.956 -2223.956 0.10906711 0.0069233056 0.266164 0.054114021 -2223.956 0 1775700 -2223.956 -2223.956 -0.041008084 -0.038739974 -0.042279827 -0.042004452 -2223.956 0 1775800 -2223.956 -2223.956 0.0026396365 0.0042810658 0.00037337992 0.0032644638 -2223.956 0 1775815 -2223.956 -2223.956 -3.00103e-05 0.00047947014 -2.3942319e-05 -0.00054555872 -2223.956 0 Loop time of 2.3718 on 1 procs for 808 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 = -2223.8037898 -2223.95600389 -2223.95600389 Force two-norm initial, final = 21.2326 2.44338e-06 Force max component initial, final = 20.8434 1.80302e-06 Final line search alpha, max atom move = 1 1.80302e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5101 | 1.5101 | 1.5101 | 0.0 | 63.67 Neigh | 0.59632 | 0.59632 | 0.59632 | 0.0 | 25.14 Comm | 0.10906 | 0.10906 | 0.10906 | 0.0 | 4.60 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.04 Other | | 0.1552 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 434 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775815 -2225.3548 -2225.3548 -2204.3718 78.123427 -24.97011 -6666.2686 -2225.3548 0 1775900 -2225.526 -2225.526 10.717681 52.019995 -56.883659 37.016706 -2225.526 0 1776000 -2225.5304 -2225.5304 10.127095 -48.676176 122.49971 -43.442247 -2225.5304 0 1776100 -2225.5306 -2225.5306 -4.2483807 -8.8479758 -0.04185393 -3.8553122 -2225.5306 0 1776200 -2225.5306 -2225.5306 -3.6225951 -6.2158378 -0.82657406 -3.8253736 -2225.5306 0 1776300 -2225.5306 -2225.5306 1.7674104 1.6585864 1.8212959 1.822349 -2225.5306 0 1776400 -2225.5306 -2225.5306 -0.99266973 2.5375494 -2.2378408 -3.2777178 -2225.5306 0 1776500 -2225.5306 -2225.5306 -0.34592217 -0.37538854 -0.5317494 -0.13062856 -2225.5306 0 1776513 -2225.5306 -2225.5306 0.015425367 0.018194106 0.019187142 0.0088948522 -2225.5306 0 Loop time of 2.24648 on 1 procs for 698 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 = -2225.35478024 -2225.53060905 -2225.53060905 Force two-norm initial, final = 22.4394 0.000108587 Force max component initial, final = 22.0187 6.33431e-05 Final line search alpha, max atom move = 1 6.33431e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3975 | 1.3975 | 1.3975 | 0.0 | 62.21 Neigh | 0.57404 | 0.57404 | 0.57404 | 0.0 | 25.55 Comm | 0.099637 | 0.099637 | 0.099637 | 0.0 | 4.44 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.04 Other | | 0.1743 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 442 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776513 -2226.9974 -2226.9974 -2276.5846 -120.23471 59.234459 -6768.7534 -2226.9974 0 1776600 -2227.1778 -2227.1778 -43.188136 -37.039902 -95.312143 2.7876373 -2227.1778 0 1776700 -2227.183 -2227.183 -120.30588 -156.61514 -25.493038 -178.80946 -2227.183 0 1776800 -2227.1832 -2227.1832 11.056737 -10.234858 32.331447 11.073622 -2227.1832 0 1776900 -2227.1833 -2227.1833 2.1767684 7.3381496 -3.4847972 2.676953 -2227.1833 0 1777000 -2227.1833 -2227.1833 0.010722516 1.0282092 1.0179627 -2.0140044 -2227.1833 0 1777100 -2227.1833 -2227.1833 0.3437186 0.53812589 0.37360562 0.1194243 -2227.1833 0 1777200 -2227.1833 -2227.1833 0.17746477 0.17983078 0.19674747 0.15581607 -2227.1833 0 1777300 -2227.1833 -2227.1833 0.064922611 0.11640804 0.2095041 -0.13114431 -2227.1833 0 1777400 -2227.1833 -2227.1833 0.031791922 0.079865198 0.065423984 -0.049913417 -2227.1833 0 1777500 -2227.1833 -2227.1833 0.057566984 0.095236433 0.051940491 0.025524029 -2227.1833 0 1777600 -2227.1833 -2227.1833 0.00012482793 -0.03467047 0.01421316 0.020831793 -2227.1833 0 1777613 -2227.1833 -2227.1833 0.0052551771 0.0076285445 0.0012201158 0.006916871 -2227.1833 0 Loop time of 3.17046 on 1 procs for 1100 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.99737171 -2227.1832849 -2227.1832849 Force two-norm initial, final = 22.7904 7.67301e-05 Force max component initial, final = 22.3446 2.51656e-05 Final line search alpha, max atom move = 1 2.51656e-05 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2534 | 2.2534 | 2.2534 | 0.0 | 71.08 Neigh | 0.47282 | 0.47282 | 0.47282 | 0.0 | 14.91 Comm | 0.14392 | 0.14392 | 0.14392 | 0.0 | 4.54 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 0.04 Other | | 0.2987 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48334 ave 48334 max 48334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48334 Ave neighs/atom = 416.672 Neighbor list builds = 415 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777613 -2228.6208 -2228.6208 -2227.0288 -386.93977 170.96721 -6465.1137 -2228.6208 0 1777700 -2228.7882 -2228.7882 -19.076946 49.702988 -23.958999 -82.974828 -2228.7882 0 1777800 -2228.792 -2228.792 16.112496 23.015085 23.893258 1.4291456 -2228.792 0 1777900 -2228.7921 -2228.7921 -0.023974733 -0.012771395 -1.4131456 1.3539928 -2228.7921 0 1778000 -2228.7921 -2228.7921 -1.4103811 -2.8900474 -0.21737739 -1.1237184 -2228.7921 0 1778100 -2228.7921 -2228.7921 -3.4651316 2.1555371 -6.2268602 -6.3240717 -2228.7921 0 1778200 -2228.7921 -2228.7921 0.036594063 0.037430817 0.023716398 0.048634973 -2228.7921 0 1778267 -2228.7921 -2228.7921 -0.0088372144 -0.14741809 -0.067977949 0.18888439 -2228.7921 0 Loop time of 2.38507 on 1 procs for 654 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 = -2228.62083458 -2228.79214415 -2228.79214415 Force two-norm initial, final = 21.8075 0.00111575 Force max component initial, final = 21.3302 0.000623235 Final line search alpha, max atom move = 1 0.000623235 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3017 | 1.3017 | 1.3017 | 0.0 | 54.58 Neigh | 0.73994 | 0.73994 | 0.73994 | 0.0 | 31.02 Comm | 0.13426 | 0.13426 | 0.13426 | 0.0 | 5.63 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.020802 | 0.020802 | 0.020802 | 0.0 | 0.87 Other | | 0.1883 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 442 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778267 -2230.0528 -2230.0528 -1946.9636 -685.63199 383.58752 -5538.8464 -2230.0528 0 1778300 -2230.1666 -2230.1666 -306.22146 -83.147234 -944.28733 108.77019 -2230.1666 0 1778400 -2230.1753 -2230.1753 -81.460023 -52.35422 69.128443 -261.15429 -2230.1753 0 1778500 -2230.1772 -2230.1772 19.074494 6.2572094 37.632526 13.333747 -2230.1772 0 1778600 -2230.1774 -2230.1774 -2.1797641 4.2706735 -11.557085 0.74711889 -2230.1774 0 1778700 -2230.1774 -2230.1774 1.8326066 2.6293019 9.5682159 -6.699698 -2230.1774 0 1778800 -2230.1774 -2230.1774 -0.9666717 -1.5795484 -0.40634726 -0.91411948 -2230.1774 0 1778900 -2230.1774 -2230.1774 0.094797949 0.15169793 -0.020621938 0.15331786 -2230.1774 0 1779000 -2230.1774 -2230.1774 -0.054912906 -0.053394119 -0.056412653 -0.054931947 -2230.1774 0 1779100 -2230.1774 -2230.1774 -0.016497923 -0.060278932 0.011984418 -0.0011992551 -2230.1774 0 1779200 -2230.1774 -2230.1774 -0.0020729917 0.014794867 -0.028634009 0.0076201671 -2230.1774 0 1779300 -2230.1774 -2230.1774 -0.014059636 0.0022222729 -0.037832391 -0.0065687909 -2230.1774 0 1779400 -2230.1774 -2230.1774 0.00062302916 0.00040305951 0.00091249338 0.00055353458 -2230.1774 0 1779500 -2230.1774 -2230.1774 4.6201068e-07 7.2854298e-06 2.2892573e-06 -8.1886551e-06 -2230.1774 0 1779564 -2230.1774 -2230.1774 1.2584796e-07 2.1065694e-07 1.3103117e-07 3.585576e-08 -2230.1774 0 Loop time of 4.72723 on 1 procs for 1297 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.05281407 -2230.17742476 -2230.17742476 Force two-norm initial, final = 18.8212 1.22929e-09 Force max component initial, final = 18.2645 6.94305e-10 Final line search alpha, max atom move = 1 6.94305e-10 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2839 | 3.2839 | 3.2839 | 0.0 | 69.47 Neigh | 0.88706 | 0.88706 | 0.88706 | 0.0 | 18.76 Comm | 0.20576 | 0.20576 | 0.20576 | 0.0 | 4.35 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Modify | 0.00161 | 0.00161 | 0.00161 | 0.0 | 0.03 Other | | 0.3485 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 444 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779564 -2231.0716 -2231.0716 -1356.9481 -957.45055 674.0272 -3787.4211 -2231.0716 0 1779600 -2231.1256 -2231.1256 90.539177 115.62936 55.997196 99.990972 -2231.1256 0 1779700 -2231.1299 -2231.1299 -12.920436 -13.949115 -23.243985 -1.5682071 -2231.1299 0 1779800 -2231.1299 -2231.1299 -1.4825338 -1.9462922 -1.9313096 -0.56999957 -2231.1299 0 1779900 -2231.1299 -2231.1299 2.6635107 0.84178358 1.7868659 5.3618827 -2231.1299 0 1780000 -2231.1299 -2231.1299 -0.56834409 -1.0372458 -0.15967373 -0.50811277 -2231.1299 0 1780100 -2231.1299 -2231.1299 -0.0015495256 0.12197754 -0.18920882 0.062582707 -2231.1299 0 1780200 -2231.1299 -2231.1299 -1.2588223e-05 -3.783063e-05 -4.8509678e-05 4.8575638e-05 -2231.1299 0 1780300 -2231.1299 -2231.1299 2.6051346e-07 -1.0268106e-05 3.4611602e-06 7.5884864e-06 -2231.1299 0 1780400 -2231.1299 -2231.1299 2.4411457e-07 1.1682179e-07 4.7424753e-07 1.4127439e-07 -2231.1299 0 1780500 -2231.1299 -2231.1299 6.5056671e-09 2.3266297e-09 8.9805991e-09 8.2097724e-09 -2231.1299 0 1780517 -2231.1299 -2231.1299 -3.1082642e-08 -1.5892925e-08 -4.0668751e-08 -3.6686249e-08 -2231.1299 0 Loop time of 3.9355 on 1 procs for 953 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 = -2231.07156568 -2231.12988825 -2231.12988825 Force two-norm initial, final = 13.325 1.88746e-10 Force max component initial, final = 12.4837 1.33997e-10 Final line search alpha, max atom move = 1 1.33997e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6431 | 2.6431 | 2.6431 | 0.0 | 67.16 Neigh | 0.71359 | 0.71359 | 0.71359 | 0.0 | 18.13 Comm | 0.19713 | 0.19713 | 0.19713 | 0.0 | 5.01 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.03 Other | | 0.3802 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 346 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780517 -2231.4969 -2231.4969 -582.84928 -1227.0066 1004.0541 -1525.5954 -2231.4969 0 1780600 -2231.506 -2231.506 -21.400298 28.722532 -82.04798 -10.875445 -2231.506 0 1780700 -2231.5064 -2231.5064 12.38393 -0.84660876 30.61907 7.3793287 -2231.5064 0 1780800 -2231.5064 -2231.5064 -0.453662 0.64969144 -1.6410268 -0.36965064 -2231.5064 0 1780900 -2231.5064 -2231.5064 -0.60642264 -0.54473415 -0.62938307 -0.64515071 -2231.5064 0 1781000 -2231.5064 -2231.5064 -0.045715772 0.0016166303 -0.41134405 0.2725801 -2231.5064 0 1781100 -2231.5064 -2231.5064 0.39338896 0.48100432 0.3680425 0.33112004 -2231.5064 0 1781200 -2231.5064 -2231.5064 0.02126773 0.14530001 -0.014704047 -0.06679277 -2231.5064 0 1781243 -2231.5064 -2231.5064 0.046490313 0.042105122 0.04900554 0.048360276 -2231.5064 0 Loop time of 2.07676 on 1 procs for 726 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 = -2231.49693726 -2231.50639184 -2231.50639184 Force two-norm initial, final = 7.32563 0.000332247 Force max component initial, final = 5.02709 0.000161438 Final line search alpha, max atom move = 1 0.000161438 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4235 | 1.4235 | 1.4235 | 0.0 | 68.55 Neigh | 0.41314 | 0.41314 | 0.41314 | 0.0 | 19.89 Comm | 0.097991 | 0.097991 | 0.097991 | 0.0 | 4.72 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.04 Other | | 0.141 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 288 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781243 -2231.3064 -2231.3064 246.23313 -1342.4602 1259.0266 822.13305 -2231.3064 0 1781300 -2231.31 -2231.31 -1.9599529 -11.459385 1.1011714 4.4783549 -2231.31 0 1781400 -2231.3101 -2231.3101 -2.771165 -2.1130579 -13.537737 7.3373002 -2231.3101 0 1781500 -2231.3101 -2231.3101 0.4332188 0.3661138 0.39879761 0.53474499 -2231.3101 0 1781600 -2231.3101 -2231.3101 -0.048711138 -0.13799824 -0.015806816 0.0076716385 -2231.3101 0 1781700 -2231.3101 -2231.3101 -0.0016469416 -0.0047508838 0.014077778 -0.014267719 -2231.3101 0 1781755 -2231.3101 -2231.3101 -0.018693742 -0.011533334 -0.023420909 -0.021126984 -2231.3101 0 Loop time of 1.55066 on 1 procs for 512 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 = -2231.30644194 -2231.31010882 -2231.31010882 Force two-norm initial, final = 6.66939 0.000128504 Force max component initial, final = 4.42312 7.71574e-05 Final line search alpha, max atom move = 1 7.71574e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95448 | 0.95448 | 0.95448 | 0.0 | 61.55 Neigh | 0.36755 | 0.36755 | 0.36755 | 0.0 | 23.70 Comm | 0.05495 | 0.05495 | 0.05495 | 0.0 | 3.54 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.04 Other | | 0.1729 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 237 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781755 -2230.6537 -2230.6537 947.44248 -1279.2825 1384.6044 2737.0055 -2230.6537 0 1781800 -2230.6806 -2230.6806 -1.8760605 69.40485 -41.167485 -33.865547 -2230.6806 0 1781900 -2230.6821 -2230.6821 7.5857377 -0.11495898 3.4134731 19.458699 -2230.6821 0 1782000 -2230.6822 -2230.6822 0.25866215 -0.085926149 0.27846674 0.58344587 -2230.6822 0 1782100 -2230.6822 -2230.6822 0.135576 0.17480468 0.10944723 0.12247608 -2230.6822 0 1782200 -2230.6822 -2230.6822 -0.020688497 -0.0049980512 -0.022403229 -0.03466421 -2230.6822 0 1782300 -2230.6822 -2230.6822 0.051005617 0.08055619 0.069947857 0.0025128027 -2230.6822 0 1782385 -2230.6822 -2230.6822 0.014237749 0.028944379 0.011352618 0.0024162501 -2230.6822 0 Loop time of 1.59734 on 1 procs for 630 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 = -2230.65374164 -2230.6821668 -2230.6821668 Force two-norm initial, final = 11.1207 0.000128124 Force max component initial, final = 9.01832 9.54079e-05 Final line search alpha, max atom move = 1 9.54079e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0149 | 1.0149 | 1.0149 | 0.0 | 63.54 Neigh | 0.38107 | 0.38107 | 0.38107 | 0.0 | 23.86 Comm | 0.062465 | 0.062465 | 0.062465 | 0.0 | 3.91 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.05 Other | | 0.1379 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 308 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782385 -2231.4352 -2231.4352 -1145.3425 -222.4093 -48.746288 -3164.8719 -2231.4352 0 1782400 -2231.4684 -2231.4684 -574.55068 -855.29573 -882.00974 13.653443 -2231.4684 0 1782500 -2231.4752 -2231.4752 -177.65708 -191.91531 -250.37936 -90.676579 -2231.4752 0 1782600 -2231.4754 -2231.4754 -2.0619846 -3.2060257 -0.75754126 -2.2223868 -2231.4754 0 1782700 -2231.4754 -2231.4754 -0.8939328 -1.9700214 -1.1953226 0.48354558 -2231.4754 0 1782800 -2231.4754 -2231.4754 0.12558593 0.10340585 0.098287217 0.17506473 -2231.4754 0 1782900 -2231.4754 -2231.4754 -0.08419291 -0.25617065 0.092404137 -0.088812215 -2231.4754 0 1782909 -2231.4754 -2231.4754 0.033398018 -0.056168371 0.023017739 0.13334469 -2231.4754 0 Loop time of 1.39814 on 1 procs for 524 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 = -2231.43520091 -2231.47539225 -2231.47539225 Force two-norm initial, final = 10.684 0.000498631 Force max component initial, final = 10.43 0.00043947 Final line search alpha, max atom move = 1 0.00043947 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8199 | 0.8199 | 0.8199 | 0.0 | 58.64 Neigh | 0.41996 | 0.41996 | 0.41996 | 0.0 | 30.04 Comm | 0.054832 | 0.054832 | 0.054832 | 0.0 | 3.92 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.05 Other | | 0.1026 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 294 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782909 -2230.6624 -2230.6624 1197.1697 -1312.1497 1519.9839 3383.6749 -2230.6624 0 1783000 -2230.7039 -2230.7039 -79.671807 -61.506623 -100.43066 -77.078141 -2230.7039 0 1783100 -2230.7044 -2230.7044 1.3126119 3.2911277 -0.84118758 1.4878955 -2230.7044 0 1783200 -2230.7044 -2230.7044 -1.2925269 -1.7389192 -0.39657792 -1.7420835 -2230.7044 0 1783300 -2230.7044 -2230.7044 -0.26222074 -0.64502828 0.11446305 -0.25609699 -2230.7044 0 1783400 -2230.7044 -2230.7044 -0.029034974 -0.060509077 -0.014198956 -0.012396889 -2230.7044 0 1783500 -2230.7044 -2230.7044 -0.0063794326 0.010933969 -0.032014772 0.0019425058 -2230.7044 0 1783600 -2230.7044 -2230.7044 -0.035083309 -0.065567823 -0.028678672 -0.01100343 -2230.7044 0 1783700 -2230.7044 -2230.7044 -0.012756916 -0.027575765 0.012058587 -0.022753569 -2230.7044 0 1783800 -2230.7044 -2230.7044 -0.0033661219 -6.0206939e-05 -0.0042770484 -0.0057611103 -2230.7044 0 1783900 -2230.7044 -2230.7044 -0.0031768603 -0.0036307208 -0.0019104453 -0.0039894149 -2230.7044 0 1784000 -2230.7044 -2230.7044 -0.00012623901 -3.1447055e-05 -5.3409353e-05 -0.00029386063 -2230.7044 0 1784100 -2230.7044 -2230.7044 -1.4429904e-07 -1.9564772e-07 -1.6836466e-06 1.4463972e-06 -2230.7044 0 1784157 -2230.7044 -2230.7044 5.7687217e-09 6.8029713e-08 -1.3558304e-08 -3.7165244e-08 -2230.7044 0 Loop time of 2.98673 on 1 procs for 1248 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.66240531 -2230.70443211 -2230.70443211 Force two-norm initial, final = 13.1797 3.95226e-10 Force max component initial, final = 11.1484 2.2424e-10 Final line search alpha, max atom move = 1 2.2424e-10 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0761 | 2.0761 | 2.0761 | 0.0 | 69.51 Neigh | 0.5248 | 0.5248 | 0.5248 | 0.0 | 17.57 Comm | 0.1386 | 0.1386 | 0.1386 | 0.0 | 4.64 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.05 Other | | 0.2455 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 Neighbor list builds = 308 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784157 -2229.7695 -2229.7695 1433.5011 -1123.1986 1424.6552 3999.0466 -2229.7695 0 1784200 -2229.8214 -2229.8214 -11.52505 2.9463407 -634.35854 596.83705 -2229.8214 0 1784300 -2229.8244 -2229.8244 -8.422291 -7.5072243 -10.333468 -7.4261804 -2229.8244 0 1784400 -2229.8245 -2229.8245 11.936875 4.4404404 20.669836 10.700348 -2229.8245 0 1784500 -2229.8245 -2229.8245 -3.0311491 -7.1045569 -5.5979479 3.6090575 -2229.8245 0 1784600 -2229.8245 -2229.8245 0.22406188 0.30151274 -0.33916039 0.7098333 -2229.8245 0 1784700 -2229.8245 -2229.8245 -1.2858602 -1.238382 -0.21313232 -2.4060663 -2229.8245 0 1784800 -2229.8245 -2229.8245 -0.069900372 0.18404575 -0.23614013 -0.15760674 -2229.8245 0 1784900 -2229.8245 -2229.8245 -0.00084767831 0.0098327061 -0.016904918 0.0045291769 -2229.8245 0 1785000 -2229.8245 -2229.8245 -1.1881555e-05 7.8629579e-07 -6.8024102e-06 -2.9628549e-05 -2229.8245 0 1785022 -2229.8245 -2229.8245 -3.433888e-06 -5.7346232e-06 3.5208033e-06 -8.087844e-06 -2229.8245 0 Loop time of 2.11503 on 1 procs for 865 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 = -2229.76954448 -2229.82447552 -2229.82447552 Force two-norm initial, final = 14.7285 1.63938e-07 Force max component initial, final = 13.1789 4.19663e-08 Final line search alpha, max atom move = 1 4.19663e-08 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4155 | 1.4155 | 1.4155 | 0.0 | 66.93 Neigh | 0.38099 | 0.38099 | 0.38099 | 0.0 | 18.01 Comm | 0.11766 | 0.11766 | 0.11766 | 0.0 | 5.56 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.05 Other | | 0.1997 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 328 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785022 -2228.9165 -2228.9165 1408.3665 -935.28513 1227.8661 3932.5185 -2228.9165 0 1785100 -2228.9677 -2228.9677 -9.3432552 -20.539419 33.264059 -40.754405 -2228.9677 0 1785200 -2228.9686 -2228.9686 15.501669 17.42719 10.861283 18.216534 -2228.9686 0 1785300 -2228.9687 -2228.9687 3.2595886 8.7765554 4.4256064 -3.4233962 -2228.9687 0 1785400 -2228.9687 -2228.9687 -0.22863079 -0.61354574 0.056343476 -0.12869011 -2228.9687 0 1785500 -2228.9687 -2228.9687 0.12067878 0.19431322 0.3273642 -0.15964108 -2228.9687 0 1785600 -2228.9687 -2228.9687 -0.58103899 -1.0174487 -0.31264007 -0.41302815 -2228.9687 0 1785700 -2228.9687 -2228.9687 0.33555287 -0.21434485 1.1922523 0.028751187 -2228.9687 0 1785800 -2228.9687 -2228.9687 0.024058538 0.12133742 0.1502798 -0.19944161 -2228.9687 0 1785869 -2228.9687 -2228.9687 0.029400114 -0.055164797 -0.01379238 0.15715752 -2228.9687 0 Loop time of 1.84339 on 1 procs for 847 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 = -2228.91652235 -2228.96867696 -2228.96867696 Force two-norm initial, final = 14.1791 0.000786484 Force max component initial, final = 12.9632 0.000518032 Final line search alpha, max atom move = 1 0.000518032 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.096 | 1.096 | 1.096 | 0.0 | 59.46 Neigh | 0.4926 | 0.4926 | 0.4926 | 0.0 | 26.72 Comm | 0.099088 | 0.099088 | 0.099088 | 0.0 | 5.38 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.05 Other | | 0.1546 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 424 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785869 -2228.1793 -2228.1793 1212.7113 -761.08851 989.44123 3409.7813 -2228.1793 0 1785900 -2228.2165 -2228.2165 -280.96442 -357.17724 -287.29522 -198.4208 -2228.2165 0 1786000 -2228.2188 -2228.2188 -90.890814 71.538358 -140.72251 -203.48829 -2228.2188 0 1786100 -2228.2191 -2228.2191 5.9622569 19.123536 7.6267552 -8.8635204 -2228.2191 0 1786200 -2228.2191 -2228.2191 0.33919273 5.7867247 -3.0127098 -1.7564368 -2228.2191 0 1786300 -2228.2191 -2228.2191 1.6189837 3.3881899 1.0670126 0.40174871 -2228.2191 0 1786400 -2228.2192 -2228.2192 0.070631136 0.1745999 0.14078753 -0.10349402 -2228.2192 0 1786500 -2228.2192 -2228.2192 0.13248896 0.080615031 0.031836893 0.28501494 -2228.2192 0 1786600 -2228.2192 -2228.2192 -0.099925045 -0.18505498 -0.13051704 0.015796883 -2228.2192 0 1786700 -2228.2192 -2228.2192 0.066782914 0.19026882 -0.021969476 0.032049401 -2228.2192 0 1786800 -2228.2192 -2228.2192 0.058517774 0.04720477 0.066015948 0.062332605 -2228.2192 0 1786900 -2228.2192 -2228.2192 0.14126161 0.1614766 0.16347485 0.098833398 -2228.2192 0 1787000 -2228.2192 -2228.2192 -0.0074771549 0.0045354857 -0.0080546419 -0.018912309 -2228.2192 0 1787018 -2228.2192 -2228.2192 -0.018152319 -0.093150146 -0.011637346 0.050330535 -2228.2192 0 Loop time of 2.95647 on 1 procs for 1149 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 = -2228.17933758 -2228.2191513 -2228.2191513 Force two-norm initial, final = 12.1964 0.000358072 Force max component initial, final = 11.2431 0.000307245 Final line search alpha, max atom move = 1 0.000307245 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0965 | 2.0965 | 2.0965 | 0.0 | 70.91 Neigh | 0.50465 | 0.50465 | 0.50465 | 0.0 | 17.07 Comm | 0.12657 | 0.12657 | 0.12657 | 0.0 | 4.28 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.04 Other | | 0.2272 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 396 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787018 -2227.5979 -2227.5979 1001.7532 -519.00287 774.43729 2749.8251 -2227.5979 0 1787100 -2227.6228 -2227.6228 109.1205 81.781507 162.48616 83.09384 -2227.6228 0 1787200 -2227.6234 -2227.6234 3.6894667 6.2586044 3.5674576 1.2423382 -2227.6234 0 1787300 -2227.6235 -2227.6235 -1.5169017 -3.0675684 -0.64253815 -0.84059847 -2227.6235 0 1787400 -2227.6235 -2227.6235 -1.0248144 -1.3787818 -1.3226848 -0.37297639 -2227.6235 0 1787500 -2227.6235 -2227.6235 0.064467965 0.06420993 0.11970252 0.0094914482 -2227.6235 0 1787600 -2227.6235 -2227.6235 0.062088464 0.068201377 0.1496504 -0.031586382 -2227.6235 0 1787661 -2227.6235 -2227.6235 -0.0088538496 -0.017767513 -0.0075228284 -0.0012712075 -2227.6235 0 Loop time of 1.67005 on 1 procs for 643 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 = -2227.59789096 -2227.62346003 -2227.62346003 Force two-norm initial, final = 9.75175 9.65261e-05 Force max component initial, final = 9.06924 5.86142e-05 Final line search alpha, max atom move = 1 5.86142e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.084 | 1.084 | 1.084 | 0.0 | 64.91 Neigh | 0.38192 | 0.38192 | 0.38192 | 0.0 | 22.87 Comm | 0.064363 | 0.064363 | 0.064363 | 0.0 | 3.85 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.04 Other | | 0.139 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 254 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787661 -2227.1932 -2227.1932 667.59102 -396.11051 501.46608 1897.4175 -2227.1932 0 1787700 -2227.2048 -2227.2048 41.54957 40.232796 65.586808 18.829105 -2227.2048 0 1787800 -2227.2055 -2227.2055 -47.195857 -39.71539 -36.105768 -65.766412 -2227.2055 0 1787900 -2227.2057 -2227.2057 -10.881923 -9.5957698 -3.5967086 -19.453291 -2227.2057 0 1788000 -2227.2057 -2227.2057 -0.5383861 -0.04596578 -0.66932401 -0.8998685 -2227.2057 0 1788100 -2227.2057 -2227.2057 -0.11114193 -0.2717577 -0.022783735 -0.038884348 -2227.2057 0 1788200 -2227.2057 -2227.2057 -0.17122715 -0.16719038 -0.17072837 -0.17576269 -2227.2057 0 1788300 -2227.2057 -2227.2057 -0.12999848 -0.071085431 -0.16576705 -0.15314295 -2227.2057 0 1788400 -2227.2057 -2227.2057 -0.036894875 -0.024668229 -0.029623619 -0.056392778 -2227.2057 0 1788500 -2227.2057 -2227.2057 -0.015624033 -0.036245648 -0.021178066 0.010551616 -2227.2057 0 1788548 -2227.2057 -2227.2057 0.0033253675 0.027763057 0.028706772 -0.046493726 -2227.2057 0 Loop time of 2.16932 on 1 procs for 887 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 = -2227.19317946 -2227.20565844 -2227.20565844 Force two-norm initial, final = 6.72731 0.000220765 Force max component initial, final = 6.25918 0.000153371 Final line search alpha, max atom move = 1 0.000153371 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4261 | 1.4261 | 1.4261 | 0.0 | 65.74 Neigh | 0.43247 | 0.43247 | 0.43247 | 0.0 | 19.94 Comm | 0.10093 | 0.10093 | 0.10093 | 0.0 | 4.65 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.04 Other | | 0.2087 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 290 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788548 -2226.9739 -2226.9739 344.38899 -217.20637 239.64328 1010.7301 -2226.9739 0 1788600 -2226.9775 -2226.9775 -9.7372221 -12.671404 -9.5672707 -6.9729918 -2226.9775 0 1788700 -2226.9776 -2226.9776 -10.617352 2.0309965 -11.151244 -22.731807 -2226.9776 0 1788800 -2226.9776 -2226.9776 -0.57809892 1.9618443 -1.5685213 -2.1276198 -2226.9776 0 1788900 -2226.9776 -2226.9776 0.33203285 0.60680167 0.94025552 -0.55095865 -2226.9776 0 1789000 -2226.9776 -2226.9776 0.058892297 -0.0020422939 0.072613627 0.10610556 -2226.9776 0 1789045 -2226.9776 -2226.9776 -0.035106165 -0.060950817 -0.018969169 -0.02539851 -2226.9776 0 Loop time of 1.0261 on 1 procs for 497 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 = -2226.97394332 -2226.97764086 -2226.97764086 Force two-norm initial, final = 3.56928 0.000244418 Force max component initial, final = 3.33465 0.00020111 Final line search alpha, max atom move = 1 0.00020111 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6871 | 0.6871 | 0.6871 | 0.0 | 66.96 Neigh | 0.1947 | 0.1947 | 0.1947 | 0.0 | 18.97 Comm | 0.043129 | 0.043129 | 0.043129 | 0.0 | 4.20 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.05 Other | | 0.1005 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 192 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789045 -2226.943 -2226.943 57.465241 -31.857381 42.296827 161.95628 -2226.943 0 1789100 -2226.9431 -2226.9431 1.4011027 1.0656784 0.59520336 2.5424262 -2226.9431 0 1789200 -2226.9431 -2226.9431 -0.41185308 0.33273584 -1.4384971 -0.12979796 -2226.9431 0 1789300 -2226.9431 -2226.9431 -0.080185851 -0.20422202 0.11088277 -0.14721831 -2226.9431 0 1789400 -2226.9431 -2226.9431 -0.13644163 -0.12198957 -0.1417096 -0.14562571 -2226.9431 0 1789500 -2226.9431 -2226.9431 -0.0077680584 -0.037635826 0.006981693 0.0073499579 -2226.9431 0 1789532 -2226.9431 -2226.9431 -0.033735646 -0.034727599 -0.038024534 -0.028454804 -2226.9431 0 Loop time of 0.945515 on 1 procs for 487 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 = -2226.942975 -2226.94307109 -2226.94307109 Force two-norm initial, final = 0.573067 0.000205634 Force max component initial, final = 0.534374 0.000125463 Final line search alpha, max atom move = 1 0.000125463 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71761 | 0.71761 | 0.71761 | 0.0 | 75.90 Neigh | 0.099034 | 0.099034 | 0.099034 | 0.0 | 10.47 Comm | 0.033615 | 0.033615 | 0.033615 | 0.0 | 3.56 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.06 Other | | 0.09455 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789532 -2227.101 -2227.101 -234.4626 126.85386 -142.478 -687.76365 -2227.101 0 1789600 -2227.1027 -2227.1027 -3.7700948 12.084143 -13.72465 -9.669777 -2227.1027 0 1789700 -2227.1027 -2227.1027 1.9941567 2.2673915 1.695052 2.0200266 -2227.1027 0 1789800 -2227.1027 -2227.1027 2.4395398 -3.7055616 2.8052944 8.2188866 -2227.1027 0 1789900 -2227.1027 -2227.1027 -0.96921513 -1.1785389 -0.53556801 -1.1935385 -2227.1027 0 1790000 -2227.1027 -2227.1027 0.090564852 -0.1417278 0.64155022 -0.22812786 -2227.1027 0 1790100 -2227.1027 -2227.1027 0.21358465 0.17207218 0.92161957 -0.45293779 -2227.1027 0 1790200 -2227.1027 -2227.1027 0.08049176 0.16088965 -0.066995124 0.14758075 -2227.1027 0 1790300 -2227.1027 -2227.1027 -0.051471594 0.038242017 -0.059646169 -0.13301063 -2227.1027 0 1790400 -2227.1027 -2227.1027 -0.029454927 -0.034585483 -0.011967092 -0.041812207 -2227.1027 0 1790432 -2227.1027 -2227.1027 -0.019894406 -0.022489498 0.020252838 -0.057446557 -2227.1027 0 Loop time of 2.21335 on 1 procs for 900 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2227.1010202 -2227.10272753 -2227.10272753 Force two-norm initial, final = 2.39953 0.000216415 Force max component initial, final = 2.2693 0.000189548 Final line search alpha, max atom move = 1 0.000189548 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5048 | 1.5048 | 1.5048 | 0.0 | 67.99 Neigh | 0.38987 | 0.38987 | 0.38987 | 0.0 | 17.61 Comm | 0.11043 | 0.11043 | 0.11043 | 0.0 | 4.99 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.05 Other | | 0.2069 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 234 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790432 -2227.4467 -2227.4467 -524.64712 334.36776 -397.49648 -1510.8126 -2227.4467 0 1790500 -2227.4546 -2227.4546 90.849828 -32.674229 135.05912 170.16459 -2227.4546 0 1790600 -2227.455 -2227.455 -27.806205 -33.129813 -18.72586 -31.562941 -2227.455 0 1790700 -2227.455 -2227.455 0.40050663 0.19533049 1.4772379 -0.47104852 -2227.455 0 1790800 -2227.455 -2227.455 -0.54876511 -0.55469995 0.36610988 -1.4577053 -2227.455 0 1790900 -2227.455 -2227.455 0.78596318 0.35227578 1.7784071 0.22720664 -2227.455 0 1790975 -2227.455 -2227.455 -0.12211857 -0.25950435 0.053585634 -0.160437 -2227.455 0 Loop time of 1.64794 on 1 procs for 543 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 = -2227.44665539 -2227.45500997 -2227.45500997 Force two-norm initial, final = 5.36662 0.00103664 Force max component initial, final = 4.98472 0.000856075 Final line search alpha, max atom move = 1 0.000856075 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0351 | 1.0351 | 1.0351 | 0.0 | 62.81 Neigh | 0.39106 | 0.39106 | 0.39106 | 0.0 | 23.73 Comm | 0.06501 | 0.06501 | 0.06501 | 0.0 | 3.94 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.04 Other | | 0.156 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 284 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790975 -2227.9717 -2227.9717 -802.91542 458.13779 -602.85679 -2264.0273 -2227.9717 0 1791000 -2227.9888 -2227.9888 5.9442465 -21.385884 133.21484 -93.996219 -2227.9888 0 1791100 -2227.9908 -2227.9908 28.542968 -14.944647 39.841597 60.731956 -2227.9908 0 1791200 -2227.9908 -2227.9908 -6.5260135 -14.759595 3.648182 -8.4666274 -2227.9908 0 1791300 -2227.9908 -2227.9908 -0.5735475 -0.800643 0.10800619 -1.0280057 -2227.9908 0 1791400 -2227.9908 -2227.9908 -0.81281891 -3.1714456 -0.30803534 1.0410243 -2227.9908 0 1791500 -2227.9908 -2227.9908 -0.2795833 -0.49162912 0.24803243 -0.59515322 -2227.9908 0 1791600 -2227.9908 -2227.9908 0.0092483881 0.11011024 -0.050657909 -0.031707167 -2227.9908 0 1791700 -2227.9908 -2227.9908 0.085457367 0.18506542 0.22949997 -0.15819329 -2227.9908 0 1791777 -2227.9908 -2227.9908 0.0097867136 0.011054873 0.014737668 0.0035675991 -2227.9908 0 Loop time of 2.2731 on 1 procs for 802 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 = -2227.97168107 -2227.99083739 -2227.99083739 Force two-norm initial, final = 8.02043 8.57266e-05 Force max component initial, final = 7.46899 4.86119e-05 Final line search alpha, max atom move = 1 4.86119e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5208 | 1.5208 | 1.5208 | 0.0 | 66.91 Neigh | 0.47601 | 0.47601 | 0.47601 | 0.0 | 20.94 Comm | 0.10706 | 0.10706 | 0.10706 | 0.0 | 4.71 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.04 Other | | 0.1682 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 284 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791777 -2228.6581 -2228.6581 -1032.3003 622.05054 -810.68836 -2908.263 -2228.6581 0 1791800 -2228.686 -2228.686 71.160776 -6.0090062 134.6585 84.832837 -2228.686 0 1791900 -2228.6903 -2228.6903 -27.433856 -24.187151 -20.550847 -37.563571 -2228.6903 0 1792000 -2228.6904 -2228.6904 -0.91329017 0.69288376 7.9878283 -11.420583 -2228.6904 0 1792100 -2228.6904 -2228.6904 -0.28916243 -0.25243292 -0.1944062 -0.42064817 -2228.6904 0 1792200 -2228.6904 -2228.6904 -1.1802155 -1.2150854 0.0056404242 -2.3312017 -2228.6904 0 1792228 -2228.6904 -2228.6904 -0.09894198 -0.35440447 -0.029505038 0.087083572 -2228.6904 0 Loop time of 1.4788 on 1 procs for 451 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.65809255 -2228.69044771 -2228.69044771 Force two-norm initial, final = 10.3547 0.00123167 Force max component initial, final = 9.59261 0.00116862 Final line search alpha, max atom move = 1 0.00116862 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7943 | 0.7943 | 0.7943 | 0.0 | 53.71 Neigh | 0.455 | 0.455 | 0.455 | 0.0 | 30.77 Comm | 0.13083 | 0.13083 | 0.13083 | 0.0 | 8.85 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.03 Other | | 0.09808 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 324 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792228 -2229.4737 -2229.4737 -1207.6161 775.35346 -1014.8378 -3383.3641 -2229.4737 0 1792300 -2229.5174 -2229.5174 -73.103576 -115.48573 59.312791 -163.13779 -2229.5174 0 1792400 -2229.5182 -2229.5182 13.865763 6.6722461 21.461922 13.463121 -2229.5182 0 1792500 -2229.5183 -2229.5183 33.504673 57.891884 12.983587 29.638547 -2229.5183 0 1792600 -2229.5183 -2229.5183 0.048659213 -0.031146467 0.22192856 -0.044804449 -2229.5183 0 1792700 -2229.5183 -2229.5183 -0.06310215 -0.13990068 -0.32571637 0.2763106 -2229.5183 0 1792800 -2229.5183 -2229.5183 -0.31145404 0.29504874 -0.4452547 -0.78415617 -2229.5183 0 1792900 -2229.5183 -2229.5183 -0.040893425 -0.14904644 -0.016677215 0.043043383 -2229.5183 0 1793000 -2229.5183 -2229.5183 0.078386021 0.10662388 0.088182921 0.040351264 -2229.5183 0 1793100 -2229.5183 -2229.5183 0.05089964 0.014510081 0.11291788 0.025270956 -2229.5183 0 1793200 -2229.5183 -2229.5183 0.047481714 0.013183925 0.054050414 0.075210805 -2229.5183 0 1793229 -2229.5183 -2229.5183 -0.019476914 -0.031600469 -0.019050093 -0.007780179 -2229.5183 0 Loop time of 3.06609 on 1 procs for 1001 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.47367377 -2229.51834444 -2229.51834444 Force two-norm initial, final = 12.1445 0.000213983 Force max component initial, final = 11.1571 0.000104169 Final line search alpha, max atom move = 1 0.000104169 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0378 | 2.0378 | 2.0378 | 0.0 | 66.46 Neigh | 0.64102 | 0.64102 | 0.64102 | 0.0 | 20.91 Comm | 0.12981 | 0.12981 | 0.12981 | 0.0 | 4.23 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.04 Other | | 0.256 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 346 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793229 -2230.3561 -2230.3561 -1294.4872 948.08012 -1197.8438 -3633.6978 -2230.3561 0 1793300 -2230.4056 -2230.4056 226.16426 365.53492 209.42627 103.53159 -2230.4056 0 1793400 -2230.4074 -2230.4074 6.1037564 0.66427855 18.050728 -0.403737 -2230.4074 0 1793500 -2230.4075 -2230.4075 -3.7079125 -7.7570108 3.5399057 -6.9066325 -2230.4075 0 1793600 -2230.4075 -2230.4075 -13.277972 -27.66442 -0.55278815 -11.616707 -2230.4075 0 1793700 -2230.4075 -2230.4075 -5.0352163 -3.1534458 -4.7752919 -7.1769113 -2230.4075 0 1793800 -2230.4075 -2230.4075 0.27306815 -1.1870698 2.0399027 -0.033628492 -2230.4075 0 1793900 -2230.4075 -2230.4075 -0.036755814 -0.0017389966 -0.14348741 0.034958964 -2230.4075 0 1794000 -2230.4075 -2230.4075 0.028038318 0.044383754 -0.03169328 0.07142448 -2230.4075 0 1794100 -2230.4075 -2230.4075 -0.01734729 -0.011765716 -0.023606479 -0.016669675 -2230.4075 0 1794200 -2230.4075 -2230.4075 -0.00014439234 0.0013391011 0.00028481812 -0.0020570962 -2230.4075 0 1794257 -2230.4075 -2230.4075 0.0072500416 0.0076822249 0.0063645217 0.0077033782 -2230.4075 0 Loop time of 2.4291 on 1 procs for 1028 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.3560635 -2230.40748144 -2230.40748144 Force two-norm initial, final = 13.224 4.55565e-05 Force max component initial, final = 11.9795 2.53978e-05 Final line search alpha, max atom move = 1 2.53978e-05 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6427 | 1.6427 | 1.6427 | 0.0 | 67.63 Neigh | 0.4352 | 0.4352 | 0.4352 | 0.0 | 17.92 Comm | 0.12164 | 0.12164 | 0.12164 | 0.0 | 5.01 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.05 Other | | 0.2281 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 338 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794257 -2231.1978 -2231.1978 -1208.6199 1122.6549 -1347.5736 -3400.9411 -2231.1978 0 1794300 -2231.2401 -2231.2401 -457.43047 -376.67888 -712.64023 -282.97229 -2231.2401 0 1794400 -2231.2433 -2231.2433 17.283887 -2.0185518 26.140748 27.729466 -2231.2433 0 1794500 -2231.2436 -2231.2436 -0.75950307 -3.8307165 -0.06019873 1.612406 -2231.2436 0 1794600 -2231.2436 -2231.2436 1.40026 1.4232056 0.68929968 2.0882747 -2231.2436 0 1794700 -2231.2436 -2231.2436 -0.36902996 -0.6293523 -0.22018359 -0.25755398 -2231.2436 0 1794800 -2231.2436 -2231.2436 0.021569661 -0.028621026 0.057804731 0.035525278 -2231.2436 0 1794900 -2231.2436 -2231.2436 -0.15359921 -0.15170881 -0.17839546 -0.13069335 -2231.2436 0 1794914 -2231.2436 -2231.2436 0.0020050555 0.0052560534 0.0068578868 -0.0060987738 -2231.2436 0 Loop time of 2.5788 on 1 procs for 657 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 = -2231.19782056 -2231.24357521 -2231.24357521 Force two-norm initial, final = 12.8217 3.73688e-05 Force max component initial, final = 11.209 2.25999e-05 Final line search alpha, max atom move = 1 2.25999e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7237 | 1.7237 | 1.7237 | 0.0 | 66.84 Neigh | 0.56833 | 0.56833 | 0.56833 | 0.0 | 22.04 Comm | 0.10911 | 0.10911 | 0.10911 | 0.0 | 4.23 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.03 Other | | 0.1766 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 290 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794914 -2231.8339 -2231.8339 -873.16225 1294.8044 -1424.0848 -2490.2063 -2231.8339 0 1795000 -2231.8585 -2231.8585 -39.80685 43.973964 -79.706555 -83.687958 -2231.8585 0 1795100 -2231.8596 -2231.8596 2.3970434 1.2011045 4.2048559 1.7851699 -2231.8596 0 1795200 -2231.8596 -2231.8596 -2.7725667 3.9775728 -12.794688 0.49941524 -2231.8596 0 1795300 -2231.8596 -2231.8596 -1.5579226 1.9147722 -7.9778573 1.3893173 -2231.8596 0 1795400 -2231.8596 -2231.8596 -0.007329879 0.63828944 -0.65863956 -0.001639521 -2231.8596 0 1795500 -2231.8596 -2231.8596 0.28018965 0.35798272 0.2804578 0.20212843 -2231.8596 0 1795600 -2231.8596 -2231.8596 -0.23842042 -0.12937612 0.1314617 -0.71734684 -2231.8596 0 1795700 -2231.8596 -2231.8596 -0.24257422 -0.27389378 0.10065577 -0.55448464 -2231.8596 0 1795800 -2231.8596 -2231.8596 -0.021123851 -0.20940568 -0.25588309 0.40191722 -2231.8596 0 1795855 -2231.8596 -2231.8596 0.29265188 0.53487525 0.21590159 0.12717879 -2231.8596 0 Loop time of 3.11244 on 1 procs for 941 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 = -2231.83393028 -2231.85962067 -2231.85962067 Force two-norm initial, final = 10.5139 0.00205253 Force max component initial, final = 8.20532 0.00176172 Final line search alpha, max atom move = 1 0.00176172 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1298 | 2.1298 | 2.1298 | 0.0 | 68.43 Neigh | 0.57387 | 0.57387 | 0.57387 | 0.0 | 18.44 Comm | 0.11293 | 0.11293 | 0.11293 | 0.0 | 3.63 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.04 Other | | 0.2945 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 373 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795855 -2232.0542 -2232.0542 -252.96268 1420.9001 -1385.9022 -793.886 -2232.0542 0 1795900 -2232.0578 -2232.0578 -33.180024 -163.98504 42.9071 21.537868 -2232.0578 0 1796000 -2232.0579 -2232.0579 -0.59253115 -3.7132303 3.3465852 -1.4109483 -2232.0579 0 1796100 -2232.0579 -2232.0579 0.31139534 -1.1499115 -1.0107996 3.0948971 -2232.0579 0 1796200 -2232.0579 -2232.0579 -0.48863842 -0.49763719 -0.34186632 -0.62641176 -2232.0579 0 1796300 -2232.0579 -2232.0579 0.33964142 0.35151027 0.43277083 0.23464316 -2232.0579 0 1796400 -2232.0579 -2232.0579 -0.0061861861 -0.10388258 0.087547358 -0.0022233384 -2232.0579 0 1796500 -2232.0579 -2232.0579 -0.0087540443 -0.044641559 -0.0088275694 0.027206996 -2232.0579 0 1796600 -2232.0579 -2232.0579 -0.0074555097 -0.095417309 0.076651293 -0.0036005125 -2232.0579 0 1796700 -2232.0579 -2232.0579 -0.00032171924 -0.0004840531 -1.8967942e-05 -0.00046213667 -2232.0579 0 1796800 -2232.0579 -2232.0579 0.00012651358 0.00049344481 -0.00096051951 0.00084661543 -2232.0579 0 1796900 -2232.0579 -2232.0579 8.8450837e-07 1.2404176e-05 1.7824123e-05 -2.7574774e-05 -2232.0579 0 1797000 -2232.0579 -2232.0579 5.2111921e-08 8.9295178e-08 1.4598284e-07 -7.8942256e-08 -2232.0579 0 1797023 -2232.0579 -2232.0579 5.8220404e-08 9.8282673e-08 8.4690762e-08 -8.3122233e-09 -2232.0579 0 Loop time of 3.93991 on 1 procs for 1168 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 = -2232.05423284 -2232.05794167 -2232.05794167 Force two-norm initial, final = 7.06736 4.57461e-10 Force max component initial, final = 4.68108 3.23699e-10 Final line search alpha, max atom move = 1 3.23699e-10 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8797 | 2.8797 | 2.8797 | 0.0 | 73.09 Neigh | 0.52636 | 0.52636 | 0.52636 | 0.0 | 13.36 Comm | 0.14533 | 0.14533 | 0.14533 | 0.0 | 3.69 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 0.04 Other | | 0.3868 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 230 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797023 -2231.6756 -2231.6756 604.23573 1455.1029 -1229.5471 1587.1515 -2231.6756 0 1797100 -2231.6849 -2231.6849 16.911171 26.251214 36.56288 -12.080582 -2231.6849 0 1797200 -2231.6852 -2231.6852 -0.34898151 -18.15266 39.275589 -22.169874 -2231.6852 0 1797300 -2231.6852 -2231.6852 -1.1031521 -1.3906723 -1.157209 -0.76157497 -2231.6852 0 1797400 -2231.6852 -2231.6852 -0.051202084 -0.17515672 0.14417295 -0.12262249 -2231.6852 0 1797500 -2231.6852 -2231.6852 0.042014894 0.24460251 -0.0095844002 -0.10897343 -2231.6852 0 1797600 -2231.6852 -2231.6852 -0.011635535 0.0033982815 0.095349448 -0.13365434 -2231.6852 0 1797700 -2231.6852 -2231.6852 -0.031020939 -0.15375685 0.001594163 0.059099868 -2231.6852 0 1797800 -2231.6852 -2231.6852 0.00033119328 0.00082993634 0.0011585158 -0.00099487235 -2231.6852 0 1797900 -2231.6852 -2231.6852 -5.2478572e-05 -1.0968544e-05 -1.7272572e-05 -0.0001291946 -2231.6852 0 1798000 -2231.6852 -2231.6852 4.6840101e-05 5.6026871e-05 5.6896933e-05 2.75965e-05 -2231.6852 0 1798100 -2231.6852 -2231.6852 2.6236779e-08 -9.9215247e-08 2.1484107e-07 -3.691549e-08 -2231.6852 0 1798146 -2231.6852 -2231.6852 9.3068197e-09 7.1460506e-09 1.0352572e-08 1.0421836e-08 -2231.6852 0 Loop time of 3.46236 on 1 procs for 1123 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.67559475 -2231.68521751 -2231.68521751 Force two-norm initial, final = 8.2389 9.82254e-11 Force max component initial, final = 5.22852 3.43316e-11 Final line search alpha, max atom move = 1 3.43316e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5783 | 2.5783 | 2.5783 | 0.0 | 74.47 Neigh | 0.48913 | 0.48913 | 0.48913 | 0.0 | 14.13 Comm | 0.12495 | 0.12495 | 0.12495 | 0.0 | 3.61 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.04 Other | | 0.2685 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 232 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798146 -2230.6587 -2230.6587 1535.2772 1326.5268 -959.93752 4239.2424 -2230.6587 0 1798200 -2230.7194 -2230.7194 21.274843 20.373454 18.832517 24.618558 -2230.7194 0 1798300 -2230.7222 -2230.7222 -2.5669967 -3.0260758 -2.8471688 -1.8277456 -2230.7222 0 1798400 -2230.7222 -2230.7222 -16.083018 -12.116807 -27.367143 -8.765104 -2230.7222 0 1798500 -2230.7222 -2230.7222 -2.6857908 -3.0942016 -4.6900718 -0.27309892 -2230.7222 0 1798600 -2230.7222 -2230.7222 0.40510615 0.34045727 0.88327513 -0.0084139344 -2230.7222 0 1798700 -2230.7222 -2230.7222 0.10055793 -0.10046887 0.0062979025 0.39584477 -2230.7222 0 1798800 -2230.7222 -2230.7222 -0.21055546 -0.41156942 -0.15224081 -0.067856153 -2230.7222 0 1798900 -2230.7222 -2230.7222 0.19400852 0.17613367 0.32268449 0.083207403 -2230.7222 0 1799000 -2230.7222 -2230.7222 0.050384739 0.020679087 0.052693101 0.077782027 -2230.7222 0 1799100 -2230.7222 -2230.7222 -0.0083236535 -0.011417678 -0.055788505 0.042235223 -2230.7222 0 1799200 -2230.7222 -2230.7222 0.0035806959 -0.005139367 -0.0089219372 0.024803392 -2230.7222 0 1799300 -2230.7222 -2230.7222 -0.00037397292 -0.00040064718 -0.0004302277 -0.00029104388 -2230.7222 0 1799400 -2230.7222 -2230.7222 -9.4177908e-05 -0.00012887224 -5.358117e-05 -0.00010008031 -2230.7222 0 1799404 -2230.7222 -2230.7222 1.3966085e-05 -5.6122543e-05 -2.2622082e-06 0.00010028301 -2230.7222 0 Loop time of 4.03827 on 1 procs for 1258 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 = -2230.6587117 -2230.72220956 -2230.72220956 Force two-norm initial, final = 15.2618 3.79124e-07 Force max component initial, final = 13.9668 3.30373e-07 Final line search alpha, max atom move = 1 3.30373e-07 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8937 | 2.8937 | 2.8937 | 0.0 | 71.66 Neigh | 0.63139 | 0.63139 | 0.63139 | 0.0 | 15.64 Comm | 0.14422 | 0.14422 | 0.14422 | 0.0 | 3.57 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Modify | 0.018104 | 0.018104 | 0.018104 | 0.0 | 0.45 Other | | 0.3505 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 304 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799404 -2229.1578 -2229.1578 2343.9244 1062.6406 -641.46727 6610.5999 -2229.1578 0 1799500 -2229.2994 -2229.2994 -32.981497 -337.63955 475.06962 -236.37456 -2229.2994 0 1799600 -2229.3025 -2229.3025 3.4293179 -1.0668376 22.545048 -11.190257 -2229.3025 0 1799700 -2229.3025 -2229.3025 -3.6754125 -1.6601022 -6.8373551 -2.5287801 -2229.3025 0 1799800 -2229.3026 -2229.3026 -1.9477014 -0.98047357 -2.83329 -2.0293407 -2229.3026 0 1799900 -2229.3026 -2229.3026 0.78035949 -0.74691817 2.2391342 0.84886249 -2229.3026 0 1800000 -2229.3026 -2229.3026 0.33897103 0.60266462 -0.075544212 0.48979267 -2229.3026 0 1800100 -2229.3026 -2229.3026 0.2172598 0.13171839 0.023027508 0.49703351 -2229.3026 0 1800200 -2229.3026 -2229.3026 -0.015631127 -0.073987634 0.088729315 -0.061635061 -2229.3026 0 1800300 -2229.3026 -2229.3026 0.034153677 0.054365211 0.00427924 0.043816581 -2229.3026 0 1800400 -2229.3026 -2229.3026 0.037202054 0.013580303 0.060406564 0.037619295 -2229.3026 0 1800500 -2229.3026 -2229.3026 -0.00030095684 0.00070001489 -0.012910847 0.011307962 -2229.3026 0 1800600 -2229.3026 -2229.3026 -7.2822674e-05 -0.00025350887 0.00017802642 -0.00014298557 -2229.3026 0 1800700 -2229.3026 -2229.3026 -1.3949139e-06 0.00037006388 -0.00028105486 -9.3193769e-05 -2229.3026 0 1800800 -2229.3026 -2229.3026 -7.4938967e-05 0.001004991 -0.0016186176 0.00038880973 -2229.3026 0 1800900 -2229.3026 -2229.3026 -1.2500934e-05 -4.5452361e-05 2.2806023e-05 -1.4856463e-05 -2229.3026 0 1800997 -2229.3026 -2229.3026 -2.9274764e-08 7.7909019e-10 -3.855805e-08 -5.0045332e-08 -2229.3026 0 Loop time of 5.09836 on 1 procs for 1593 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 = -2229.15781182 -2229.30255567 -2229.30255567 Force two-norm initial, final = 22.6329 4.43706e-10 Force max component initial, final = 21.7858 1.64912e-10 Final line search alpha, max atom move = 1 1.64912e-10 Iterations, force evaluations = 1593 3186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6739 | 3.6739 | 3.6739 | 0.0 | 72.06 Neigh | 0.72329 | 0.72329 | 0.72329 | 0.0 | 14.19 Comm | 0.22152 | 0.22152 | 0.22152 | 0.0 | 4.34 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.01 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.03 Other | | 0.4775 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48482 ave 48482 max 48482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48482 Ave neighs/atom = 417.948 Neighbor list builds = 386 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800997 -2227.4271 -2227.4271 2842.9068 697.18777 -366.77858 8198.3112 -2227.4271 0 1801000 -2227.4428 -2227.4428 2004.786 1162.2856 1151.5151 3700.5572 -2227.4428 0 1801100 -2227.6352 -2227.6352 -20.154088 194.01301 75.01477 -329.49005 -2227.6352 0 1801200 -2227.6365 -2227.6365 -21.120972 50.785722 -39.997671 -74.150966 -2227.6365 0 1801300 -2227.6367 -2227.6367 -2.479253 2.8747631 -4.17403 -6.1384921 -2227.6367 0 1801400 -2227.6367 -2227.6367 -0.47414577 0.10143195 -1.5016766 -0.022192686 -2227.6367 0 1801500 -2227.6367 -2227.6367 0.32923591 -0.75698371 1.1643061 0.58038539 -2227.6367 0 1801600 -2227.6367 -2227.6367 -0.45539367 -0.96364959 -0.79774306 0.39521164 -2227.6367 0 1801700 -2227.6367 -2227.6367 -0.18115714 -0.21609076 -0.25375568 -0.073624973 -2227.6367 0 1801800 -2227.6367 -2227.6367 -0.003395416 -0.023457597 0.0048648012 0.0084065483 -2227.6367 0 1801900 -2227.6367 -2227.6367 -0.0011361964 -0.00010498365 -0.0011319822 -0.0021716233 -2227.6367 0 1802000 -2227.6367 -2227.6367 0.00030185171 0.00062847649 -0.00078583516 0.0010629138 -2227.6367 0 1802100 -2227.6367 -2227.6367 -5.0946074e-07 2.9486367e-06 4.0124868e-06 -8.4895058e-06 -2227.6367 0 1802200 -2227.6367 -2227.6367 -1.0947419e-07 -1.5138768e-08 -2.4672718e-07 -6.6556617e-08 -2227.6367 0 1802216 -2227.6367 -2227.6367 -4.5340447e-07 -9.4811056e-07 -1.6541647e-07 -2.4668639e-07 -2227.6367 0 Loop time of 3.58516 on 1 procs for 1219 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 = -2227.42709297 -2227.63672168 -2227.63672168 Force two-norm initial, final = 27.7182 3.32397e-09 Force max component initial, final = 27.0299 3.12793e-09 Final line search alpha, max atom move = 1 3.12793e-09 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4359 | 2.4359 | 2.4359 | 0.0 | 67.94 Neigh | 0.67458 | 0.67458 | 0.67458 | 0.0 | 18.82 Comm | 0.12481 | 0.12481 | 0.12481 | 0.0 | 3.48 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.01 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.04 Other | | 0.348 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48482 ave 48482 max 48482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48482 Ave neighs/atom = 417.948 Neighbor list builds = 472 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802216 -2225.6786 -2225.6786 2962.4788 302.28685 -168.20711 8753.3566 -2225.6786 0 1802300 -2225.9102 -2225.9102 54.153433 57.607152 39.826458 65.026689 -2225.9102 0 1802400 -2225.9117 -2225.9117 89.883593 111.58315 81.710471 76.357163 -2225.9117 0 1802500 -2225.9119 -2225.9119 -30.830148 -56.717665 2.6483776 -38.421158 -2225.9119 0 1802600 -2225.912 -2225.912 1.3519037 15.646378 1.7509106 -13.341577 -2225.912 0 1802700 -2225.912 -2225.912 -0.25092253 -0.38269994 -0.29910169 -0.070965951 -2225.912 0 1802800 -2225.912 -2225.912 0.033304548 0.053470785 -0.040839225 0.087282084 -2225.912 0 1802900 -2225.912 -2225.912 -0.0061349436 -0.014625441 -0.022926327 0.019146937 -2225.912 0 1803000 -2225.912 -2225.912 4.2575199e-05 0.00069048295 -0.000162949 -0.00039980836 -2225.912 0 1803100 -2225.912 -2225.912 -1.0511483e-06 -9.6427498e-06 3.6550206e-06 2.8342845e-06 -2225.912 0 1803144 -2225.912 -2225.912 1.2453722e-05 1.5162908e-05 7.5205366e-06 1.4677722e-05 -2225.912 0 Loop time of 3.48685 on 1 procs for 928 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2225.6786402 -2225.91197781 -2225.91197781 Force two-norm initial, final = 29.4914 7.46268e-08 Force max component initial, final = 28.8754 5.00542e-08 Final line search alpha, max atom move = 1 5.00542e-08 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.25 | 2.25 | 2.25 | 0.0 | 64.53 Neigh | 0.83768 | 0.83768 | 0.83768 | 0.0 | 24.02 Comm | 0.08992 | 0.08992 | 0.08992 | 0.0 | 2.58 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.03 Other | | 0.308 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 401 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803144 -2224.0389 -2224.0389 2858.2621 0.38803034 -49.878359 8624.2768 -2224.0389 0 1803200 -2224.2513 -2224.2513 -81.820619 -81.139399 -227.62449 63.302032 -2224.2513 0 1803300 -2224.2608 -2224.2608 -48.77313 -173.35375 -0.86476582 27.899127 -2224.2608 0 1803400 -2224.2613 -2224.2613 2.4116283 2.5426229 7.4188328 -2.7265706 -2224.2613 0 1803500 -2224.2613 -2224.2613 0.46678769 0.52451221 0.47792803 0.39792284 -2224.2613 0 1803600 -2224.2613 -2224.2613 -0.69681829 -0.30595734 -0.49481608 -1.2896815 -2224.2613 0 1803700 -2224.2613 -2224.2613 -0.059095222 0.033300103 -0.069884309 -0.14070146 -2224.2613 0 1803800 -2224.2613 -2224.2613 -0.088176236 -0.042022297 -0.14586363 -0.076642784 -2224.2613 0 1803900 -2224.2613 -2224.2613 0.021959849 0.1385823 -0.0019283587 -0.070774395 -2224.2613 0 1804000 -2224.2613 -2224.2613 0.0011239857 -0.0010671841 -0.00035950867 0.00479865 -2224.2613 0 1804031 -2224.2613 -2224.2613 -0.016648946 -0.018227528 -0.024555373 -0.007163937 -2224.2613 0 Loop time of 2.51779 on 1 procs for 887 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 = -2224.03889679 -2224.26127487 -2224.26127487 Force two-norm initial, final = 29.0353 0.000104465 Force max component initial, final = 28.4662 8.1093e-05 Final line search alpha, max atom move = 1 8.1093e-05 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4062 | 1.4062 | 1.4062 | 0.0 | 55.85 Neigh | 0.76207 | 0.76207 | 0.76207 | 0.0 | 30.27 Comm | 0.13338 | 0.13338 | 0.13338 | 0.0 | 5.30 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.04 Other | | 0.2149 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 392 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804031 -2222.5649 -2222.5649 2631.6819 -171.43684 3.5468927 8062.9358 -2222.5649 0 1804100 -2222.7535 -2222.7535 27.153279 -2.8168501 136.02863 -51.751939 -2222.7535 0 1804200 -2222.7565 -2222.7565 -23.784581 -34.108007 -36.980922 -0.26481442 -2222.7565 0 1804300 -2222.7569 -2222.7569 0.33347851 -0.034965679 -0.63440398 1.6698052 -2222.7569 0 1804400 -2222.7569 -2222.7569 -0.0068217894 -0.52527436 -0.70632148 1.2111305 -2222.7569 0 1804500 -2222.7569 -2222.7569 -4.0187771 -2.0175228 -5.5100215 -4.528787 -2222.7569 0 1804600 -2222.7569 -2222.7569 -0.63655625 -0.41747785 -0.20963589 -1.282555 -2222.7569 0 1804700 -2222.7569 -2222.7569 0.44061954 0.53038349 0.56672091 0.22475422 -2222.7569 0 1804800 -2222.7569 -2222.7569 0.11993507 0.038119531 0.40144843 -0.079762752 -2222.7569 0 1804900 -2222.7569 -2222.7569 0.028608931 -0.064831373 0.096706386 0.053951779 -2222.7569 0 1804981 -2222.7569 -2222.7569 0.026910151 0.033803468 0.080596234 -0.03366925 -2222.7569 0 Loop time of 3.31922 on 1 procs for 950 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.56494119 -2222.75694945 -2222.75694945 Force two-norm initial, final = 27.1483 0.000320556 Force max component initial, final = 26.6291 0.000266314 Final line search alpha, max atom move = 1 0.000266314 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1961 | 2.1961 | 2.1961 | 0.0 | 66.16 Neigh | 0.70357 | 0.70357 | 0.70357 | 0.0 | 21.20 Comm | 0.14462 | 0.14462 | 0.14462 | 0.0 | 4.36 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.03 Other | | 0.2736 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 427 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804981 -2221.2784 -2221.2784 2356.0522 -262.54694 42.461308 7288.2422 -2221.2784 0 1805000 -2221.4111 -2221.4111 654.93455 627.10129 744.42498 593.27738 -2221.4111 0 1805100 -2221.4327 -2221.4327 -30.46652 -60.239874 -8.3436824 -22.816003 -2221.4327 0 1805200 -2221.4334 -2221.4334 9.2646496 23.993233 15.422527 -11.621811 -2221.4334 0 1805300 -2221.4335 -2221.4335 1.0983446 3.9613256 8.7847459 -9.4510377 -2221.4335 0 1805400 -2221.4335 -2221.4335 -2.945255 -0.3148015 -5.8075873 -2.7133762 -2221.4335 0 1805500 -2221.4335 -2221.4335 -2.047273 -0.68761406 -2.8942826 -2.5599223 -2221.4335 0 1805600 -2221.4335 -2221.4335 -0.46807879 -0.75301576 -0.7533347 0.1021141 -2221.4335 0 1805700 -2221.4335 -2221.4335 0.067620804 0.070323038 0.065597472 0.066941903 -2221.4335 0 1805800 -2221.4335 -2221.4335 -0.025135029 -0.048752545 -0.010922853 -0.015729689 -2221.4335 0 1805900 -2221.4335 -2221.4335 0.0017671786 0.0023305136 0.0017158386 0.0012551837 -2221.4335 0 1806000 -2221.4335 -2221.4335 0.00016422306 0.00018708807 0.00015023272 0.00015534839 -2221.4335 0 1806061 -2221.4335 -2221.4335 -2.3112472e-07 -2.0240192e-07 8.1328038e-08 -5.7230026e-07 -2221.4335 0 Loop time of 3.45025 on 1 procs for 1080 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 = -2221.27837438 -2221.43347161 -2221.43347161 Force two-norm initial, final = 24.5438 3.4342e-08 Force max component initial, final = 24.0841 8.10943e-09 Final line search alpha, max atom move = 1 8.10943e-09 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2848 | 2.2848 | 2.2848 | 0.0 | 66.22 Neigh | 0.71621 | 0.71621 | 0.71621 | 0.0 | 20.76 Comm | 0.19575 | 0.19575 | 0.19575 | 0.0 | 5.67 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.04 Other | | 0.252 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 450 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806061 -2220.1853 -2220.1853 1997.4867 -345.88714 70.009806 6268.3373 -2220.1853 0 1806100 -2220.2951 -2220.2951 -221.46956 -390.67043 -231.83365 -41.9046 -2220.2951 0 1806200 -2220.3014 -2220.3014 -8.7767327 10.191943 -30.462445 -6.0596961 -2220.3014 0 1806300 -2220.3017 -2220.3017 -44.495128 -22.660866 -121.02869 10.204174 -2220.3017 0 1806400 -2220.3017 -2220.3017 -6.8634488 -7.6479787 -3.7472851 -9.1950825 -2220.3017 0 1806500 -2220.3017 -2220.3017 0.95963867 0.7861349 0.95465794 1.1381232 -2220.3017 0 1806600 -2220.3017 -2220.3017 0.064379042 -0.75147585 0.18257319 0.76203978 -2220.3017 0 1806700 -2220.3017 -2220.3017 0.82943481 0.82069693 -0.026993316 1.6946008 -2220.3017 0 1806800 -2220.3017 -2220.3017 -0.42097785 0.23036453 0.80205321 -2.2953513 -2220.3017 0 1806900 -2220.3017 -2220.3017 0.42207213 0.72782737 0.024137007 0.51425201 -2220.3017 0 1806948 -2220.3017 -2220.3017 0.087593355 0.047769387 -0.068845597 0.28385627 -2220.3017 0 Loop time of 3.34758 on 1 procs for 887 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.18528352 -2220.30171188 -2220.30171188 Force two-norm initial, final = 21.1344 0.00108466 Force max component initial, final = 20.7246 0.000938491 Final line search alpha, max atom move = 1 0.000938491 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0738 | 2.0738 | 2.0738 | 0.0 | 61.95 Neigh | 0.7835 | 0.7835 | 0.7835 | 0.0 | 23.40 Comm | 0.19949 | 0.19949 | 0.19949 | 0.0 | 5.96 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.03 Other | | 0.2895 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 408 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806948 -2219.2754 -2219.2754 1656.822 -369.58898 75.831086 5264.224 -2219.2754 0 1807000 -2219.3539 -2219.3539 -380.56993 -635.56431 -432.79644 -73.349053 -2219.3539 0 1807100 -2219.3582 -2219.3582 -7.2186657 5.0823044 -12.523991 -14.214311 -2219.3582 0 1807200 -2219.3584 -2219.3584 -1.2007127 -1.7941529 -2.2519633 0.4439782 -2219.3584 0 1807300 -2219.3584 -2219.3584 -0.73187234 -1.1469366 -0.9175939 -0.13108654 -2219.3584 0 1807400 -2219.3584 -2219.3584 0.060075149 1.807726 -0.70244564 -0.92505494 -2219.3584 0 1807500 -2219.3584 -2219.3584 -0.35244547 -2.4185904 1.5551782 -0.19392422 -2219.3584 0 1807600 -2219.3584 -2219.3584 0.1385744 0.31723385 -0.047482359 0.14597173 -2219.3584 0 1807700 -2219.3584 -2219.3584 0.43411841 0.23764466 0.59183124 0.47287932 -2219.3584 0 1807800 -2219.3584 -2219.3584 0.085567671 0.052505558 0.074561028 0.12963643 -2219.3584 0 1807900 -2219.3584 -2219.3584 -0.018226608 -0.052709073 0.024852909 -0.026823661 -2219.3584 0 1807905 -2219.3584 -2219.3584 0.015463701 -0.029015934 0.011555967 0.063851071 -2219.3584 0 Loop time of 3.32821 on 1 procs for 957 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.27542671 -2219.35837012 -2219.35837012 Force two-norm initial, final = 17.7673 0.00023605 Force max component initial, final = 17.4128 0.000211204 Final line search alpha, max atom move = 1 0.000211204 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.158 | 2.158 | 2.158 | 0.0 | 64.84 Neigh | 0.73143 | 0.73143 | 0.73143 | 0.0 | 21.98 Comm | 0.17066 | 0.17066 | 0.17066 | 0.0 | 5.13 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.04 Other | | 0.2667 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 382 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807905 -2218.5414 -2218.5414 1342.8525 -325.67287 70.298641 4283.9319 -2218.5414 0 1808000 -2218.5961 -2218.5961 37.644353 60.280906 28.067215 24.584938 -2218.5961 0 1808100 -2218.5968 -2218.5968 -31.379652 -38.61871 -40.204005 -15.31624 -2218.5968 0 1808200 -2218.5969 -2218.5969 -17.676191 -33.423272 -21.905423 2.3001226 -2218.5969 0 1808300 -2218.5969 -2218.5969 -0.34920952 1.3946414 -2.1594787 -0.28279126 -2218.5969 0 1808400 -2218.5969 -2218.5969 -0.058603939 0.066757632 -0.57556575 0.33299631 -2218.5969 0 1808500 -2218.5969 -2218.5969 0.49202236 0.036796223 0.42371892 1.0155519 -2218.5969 0 1808600 -2218.5969 -2218.5969 -0.17980855 -0.29371747 0.35163581 -0.59734398 -2218.5969 0 1808700 -2218.5969 -2218.5969 0.044838762 -0.72739834 -0.16160565 1.0235203 -2218.5969 0 1808738 -2218.5969 -2218.5969 -0.021720268 -0.026579149 -0.019881631 -0.018700024 -2218.5969 0 Loop time of 2.19865 on 1 procs for 833 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 = -2218.54142177 -2218.59691005 -2218.59691005 Force two-norm initial, final = 14.4645 0.000145456 Force max component initial, final = 14.1759 8.79846e-05 Final line search alpha, max atom move = 1 8.79846e-05 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3042 | 1.3042 | 1.3042 | 0.0 | 59.32 Neigh | 0.57807 | 0.57807 | 0.57807 | 0.0 | 26.29 Comm | 0.090044 | 0.090044 | 0.090044 | 0.0 | 4.10 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.04 Other | | 0.2251 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 337 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808738 -2217.9756 -2217.9756 983.04395 -330.29445 16.845251 3262.581 -2217.9756 0 1808800 -2218.0076 -2218.0076 -3.2477736 7.6475209 155.21081 -172.60165 -2218.0076 0 1808900 -2218.0087 -2218.0087 -4.5115159 11.186078 -4.701841 -20.018785 -2218.0087 0 1809000 -2218.0087 -2218.0087 0.57867102 3.5845106 -3.1509886 1.302491 -2218.0087 0 1809100 -2218.0087 -2218.0087 0.76312922 1.79229 -1.4581674 1.9552651 -2218.0087 0 1809200 -2218.0087 -2218.0087 -0.56407796 -0.44215853 -0.23275826 -1.0173171 -2218.0087 0 1809300 -2218.0087 -2218.0087 -0.24881969 0.031414944 -0.54499823 -0.23287578 -2218.0087 0 1809400 -2218.0087 -2218.0087 -0.47755141 -0.81223932 -0.38430051 -0.23611439 -2218.0087 0 1809500 -2218.0087 -2218.0087 -0.82615001 -1.0728224 -0.70213015 -0.70349749 -2218.0087 0 1809600 -2218.0087 -2218.0087 0.032039289 0.026605362 0.032192213 0.037320293 -2218.0087 0 1809700 -2218.0087 -2218.0087 -0.0026586107 -0.0014789421 -0.0042242849 -0.002272605 -2218.0087 0 1809757 -2218.0087 -2218.0087 0.00011748119 8.9626871e-05 7.4811364e-05 0.00018800533 -2218.0087 0 Loop time of 2.89742 on 1 procs for 1019 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.9756208 -2218.00874381 -2218.00874381 Force two-norm initial, final = 11.0434 1.0284e-06 Force max component initial, final = 10.7997 6.22331e-07 Final line search alpha, max atom move = 1 6.22331e-07 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1098 | 2.1098 | 2.1098 | 0.0 | 72.82 Neigh | 0.46122 | 0.46122 | 0.46122 | 0.0 | 15.92 Comm | 0.098174 | 0.098174 | 0.098174 | 0.0 | 3.39 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.04 Other | | 0.2268 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 374 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809757 -2217.5699 -2217.5699 726.07523 -205.40586 24.87886 2358.7527 -2217.5699 0 1809800 -2217.5865 -2217.5865 5.1615001 -0.38219242 -0.27191233 16.138605 -2217.5865 0 1809900 -2217.5873 -2217.5873 -36.892247 -60.485172 -12.844594 -37.346975 -2217.5873 0 1810000 -2217.5873 -2217.5873 -1.3525115 0.33585162 -0.96692281 -3.4264634 -2217.5873 0 1810100 -2217.5873 -2217.5873 -0.69851445 0.10552812 0.59675226 -2.7978237 -2217.5873 0 1810200 -2217.5873 -2217.5873 -0.420671 -0.27068991 -0.81137094 -0.17995214 -2217.5873 0 1810300 -2217.5873 -2217.5873 0.0011084179 0.012783896 0.022476337 -0.031934979 -2217.5873 0 1810338 -2217.5873 -2217.5873 -0.0078884472 -0.0067014949 -0.006155346 -0.010808501 -2217.5873 0 Loop time of 2.06546 on 1 procs for 581 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 = -2217.56994754 -2217.58730858 -2217.58730858 Force two-norm initial, final = 7.97259 5.64713e-05 Force max component initial, final = 7.80987 3.57873e-05 Final line search alpha, max atom move = 1 3.57873e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3932 | 1.3932 | 1.3932 | 0.0 | 67.45 Neigh | 0.41703 | 0.41703 | 0.41703 | 0.0 | 20.19 Comm | 0.11874 | 0.11874 | 0.11874 | 0.0 | 5.75 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.03 Other | | 0.1357 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 230 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810338 -2217.3183 -2217.3183 445.1177 -148.22654 24.129519 1459.4501 -2217.3183 0 1810400 -2217.3248 -2217.3248 -2.8144843 -9.2914267 2.3521388 -1.5041649 -2217.3248 0 1810500 -2217.3251 -2217.3251 61.01639 -36.495488 106.20361 113.34105 -2217.3251 0 1810600 -2217.3251 -2217.3251 -0.22225831 1.5109605 -0.97805149 -1.1996839 -2217.3251 0 1810700 -2217.3251 -2217.3251 0.12946076 0.0051899418 -1.2377422 1.6209345 -2217.3251 0 1810800 -2217.3251 -2217.3251 0.023785813 0.0616834 0.13857463 -0.1289006 -2217.3251 0 1810900 -2217.3251 -2217.3251 0.017235243 0.20719506 -0.029781751 -0.12570758 -2217.3251 0 1811000 -2217.3251 -2217.3251 -0.0023604751 -0.00028299034 0.0004910716 -0.0072895065 -2217.3251 0 1811100 -2217.3251 -2217.3251 0.0011609883 0.0045610383 -0.0018021603 0.00072408683 -2217.3251 0 1811200 -2217.3251 -2217.3251 2.7406982e-07 1.4525493e-08 -4.7814168e-07 1.2858257e-06 -2217.3251 0 1811264 -2217.3251 -2217.3251 4.555367e-06 1.9728738e-06 3.6952595e-06 7.9979676e-06 -2217.3251 0 Loop time of 2.88302 on 1 procs for 926 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 = -2217.3183394 -2217.32508071 -2217.32508071 Force two-norm initial, final = 4.93957 3.01667e-08 Force max component initial, final = 4.83318 2.64865e-08 Final line search alpha, max atom move = 1 2.64865e-08 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1477 | 2.1477 | 2.1477 | 0.0 | 74.50 Neigh | 0.39174 | 0.39174 | 0.39174 | 0.0 | 13.59 Comm | 0.08355 | 0.08355 | 0.08355 | 0.0 | 2.90 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.025392 | 0.025392 | 0.025392 | 0.0 | 0.88 Other | | 0.2344 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811264 -2217.2181 -2217.2181 180.27014 -47.210943 18.483075 569.5383 -2217.2181 0 1811300 -2217.2191 -2217.2191 5.1581292 77.033815 -63.72088 2.1614519 -2217.2191 0 1811400 -2217.2192 -2217.2192 3.5928366 9.179682 5.9869761 -4.3881484 -2217.2192 0 1811500 -2217.2192 -2217.2192 -1.059145 -1.0588868 -1.2380019 -0.88054629 -2217.2192 0 1811600 -2217.2192 -2217.2192 0.0006395856 -0.3400923 0.3628512 -0.020840143 -2217.2192 0 1811700 -2217.2192 -2217.2192 0.089303381 0.083557112 -0.030497239 0.21485027 -2217.2192 0 1811775 -2217.2192 -2217.2192 -0.013169281 -0.018759562 -0.018368741 -0.0023795409 -2217.2192 0 Loop time of 1.69769 on 1 procs for 511 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 = -2217.2181094 -2217.21919708 -2217.21919708 Force two-norm initial, final = 1.92702 0.00012601 Force max component initial, final = 1.88633 6.21356e-05 Final line search alpha, max atom move = 1 6.21356e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1321 | 1.1321 | 1.1321 | 0.0 | 66.68 Neigh | 0.36924 | 0.36924 | 0.36924 | 0.0 | 21.75 Comm | 0.048164 | 0.048164 | 0.048164 | 0.0 | 2.84 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.03 Other | | 0.1475 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 168 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811775 -2217.2684 -2217.2684 -54.412374 62.491632 5.840095 -231.56885 -2217.2684 0 1811800 -2217.2685 -2217.2685 -0.51999382 -6.7109071 7.0668285 -1.9159029 -2217.2685 0 1811900 -2217.2686 -2217.2686 -17.521658 -6.5727921 -14.674957 -31.317226 -2217.2686 0 1812000 -2217.2686 -2217.2686 0.030418424 -0.23556299 0.073811382 0.25300688 -2217.2686 0 1812100 -2217.2686 -2217.2686 0.07399576 -0.069828852 -0.042395081 0.33421121 -2217.2686 0 1812200 -2217.2686 -2217.2686 -0.05675172 0.0642584 -0.072901537 -0.16161202 -2217.2686 0 1812300 -2217.2686 -2217.2686 0.030805066 0.027346409 0.059900578 0.0051682103 -2217.2686 0 1812400 -2217.2686 -2217.2686 -0.012561266 -0.01149874 -0.0020147249 -0.024170334 -2217.2686 0 1812500 -2217.2686 -2217.2686 0.0003961093 0.00092152558 0.00070701721 -0.00044021491 -2217.2686 0 1812600 -2217.2686 -2217.2686 4.5785411e-05 4.2556862e-05 4.2399245e-05 5.2400125e-05 -2217.2686 0 1812700 -2217.2686 -2217.2686 -4.4852359e-08 2.2037131e-08 2.5886301e-08 -1.8248051e-07 -2217.2686 0 1812796 -2217.2686 -2217.2686 3.4021214e-08 4.6458859e-08 5.031488e-08 5.2899023e-09 -2217.2686 0 Loop time of 3.04037 on 1 procs for 1021 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 = -2217.2683613 -2217.26856624 -2217.26856624 Force two-norm initial, final = 0.809988 2.49545e-10 Force max component initial, final = 0.767002 1.6665e-10 Final line search alpha, max atom move = 1 1.6665e-10 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2258 | 2.2258 | 2.2258 | 0.0 | 73.21 Neigh | 0.30595 | 0.30595 | 0.30595 | 0.0 | 10.06 Comm | 0.15172 | 0.15172 | 0.15172 | 0.0 | 4.99 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.04 Other | | 0.3555 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812796 -2217.4686 -2217.4686 -347.55947 79.860293 -30.062437 -1092.4763 -2217.4686 0 1812800 -2217.4699 -2217.4699 158.59182 580.75713 909.72879 -1014.7105 -2217.4699 0 1812900 -2217.4725 -2217.4725 16.714968 -53.784147 5.5004606 98.428591 -2217.4725 0 1813000 -2217.4725 -2217.4725 6.045332 2.2484415 7.9000773 7.9874773 -2217.4725 0 1813100 -2217.4726 -2217.4726 -3.6406172 1.6017459 0.5813268 -13.104924 -2217.4726 0 1813200 -2217.4726 -2217.4726 0.039555796 -0.020769901 0.065098187 0.074339102 -2217.4726 0 1813300 -2217.4726 -2217.4726 -0.036049968 -0.076367463 -0.0068889487 -0.024893493 -2217.4726 0 1813400 -2217.4726 -2217.4726 -0.0037155136 -0.0091887189 0.0075311113 -0.0094889332 -2217.4726 0 1813500 -2217.4726 -2217.4726 0.050974372 -0.0045787977 -0.074420348 0.23192226 -2217.4726 0 1813600 -2217.4726 -2217.4726 0.00027633789 0.00064036358 0.0018138413 -0.0016251913 -2217.4726 0 1813700 -2217.4726 -2217.4726 5.0883211e-08 1.3819778e-06 -5.673282e-06 4.4439538e-06 -2217.4726 0 1813800 -2217.4726 -2217.4726 -6.3230624e-07 -4.6052721e-09 -1.6541931e-06 -2.3812031e-07 -2217.4726 0 1813850 -2217.4726 -2217.4726 1.4933172e-07 1.3972616e-07 6.7461099e-07 -3.6634199e-07 -2217.4726 0 Loop time of 3.0657 on 1 procs for 1054 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.46857266 -2217.47255114 -2217.47255114 Force two-norm initial, final = 3.68966 2.61818e-09 Force max component initial, final = 3.61844 2.23422e-09 Final line search alpha, max atom move = 1 2.23422e-09 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2047 | 2.2047 | 2.2047 | 0.0 | 71.91 Neigh | 0.58532 | 0.58532 | 0.58532 | 0.0 | 19.09 Comm | 0.10259 | 0.10259 | 0.10259 | 0.0 | 3.35 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.04 Other | | 0.1717 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 288 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813850 -2217.8215 -2217.8215 -582.44795 180.27399 -29.606866 -1898.011 -2217.8215 0 1813900 -2217.833 -2217.833 -170.70128 5.4867708 -141.51809 -376.07252 -2217.833 0 1814000 -2217.8337 -2217.8337 -11.250513 -4.5784095 2.8692975 -32.042428 -2217.8337 0 1814100 -2217.8337 -2217.8337 -4.226626 4.5064938 -10.633004 -6.5533679 -2217.8337 0 1814200 -2217.8337 -2217.8337 0.73703642 -0.26413629 0.28964475 2.1856008 -2217.8337 0 1814300 -2217.8337 -2217.8337 -0.19802482 -0.62371124 -0.4665802 0.49621699 -2217.8337 0 1814400 -2217.8337 -2217.8337 -0.054932969 -0.12228874 0.028552176 -0.071062345 -2217.8337 0 1814454 -2217.8337 -2217.8337 -0.062077559 -0.094751791 -0.11913012 0.027649232 -2217.8337 0 Loop time of 1.78877 on 1 procs for 604 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 = -2217.821483 -2217.83373758 -2217.83373758 Force two-norm initial, final = 6.41994 0.000639407 Force max component initial, final = 6.28589 0.000394481 Final line search alpha, max atom move = 1 0.000394481 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1114 | 1.1114 | 1.1114 | 0.0 | 62.13 Neigh | 0.43729 | 0.43729 | 0.43729 | 0.0 | 24.45 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 6.17 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.04 Other | | 0.1289 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 256 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814454 -2218.3329 -2218.3329 -827.2214 223.1889 -18.213604 -2686.6395 -2218.3329 0 1814500 -2218.3565 -2218.3565 -25.147393 3.1704966 -81.158823 2.5461484 -2218.3565 0 1814600 -2218.358 -2218.358 12.044098 -3.772494 27.508214 12.396573 -2218.358 0 1814700 -2218.358 -2218.358 2.0085185 -21.939421 24.008703 3.9562731 -2218.358 0 1814800 -2218.358 -2218.358 0.69460507 1.7523583 -0.50830208 0.83975897 -2218.358 0 1814900 -2218.358 -2218.358 2.3637614 2.3481434 3.564795 1.1783459 -2218.358 0 1815000 -2218.358 -2218.358 0.086922851 0.50651672 0.024756032 -0.27050419 -2218.358 0 1815100 -2218.358 -2218.358 0.0038395059 -0.00014618729 0.0090404789 0.002624226 -2218.358 0 1815180 -2218.358 -2218.358 -0.0025703376 -0.0015779862 -0.0015523158 -0.0045807109 -2218.358 0 Loop time of 2.23111 on 1 procs for 726 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.33287349 -2218.35799234 -2218.35799234 Force two-norm initial, final = 9.07769 1.68591e-05 Force max component initial, final = 8.89624 1.5168e-05 Final line search alpha, max atom move = 1 1.5168e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2886 | 1.2886 | 1.2886 | 0.0 | 57.76 Neigh | 0.68881 | 0.68881 | 0.68881 | 0.0 | 30.87 Comm | 0.088478 | 0.088478 | 0.088478 | 0.0 | 3.97 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.04 Other | | 0.1642 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 318 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815180 -2219.0097 -2219.0097 -1082.6963 272.98268 -61.441224 -3459.6302 -2219.0097 0 1815200 -2219.0463 -2219.0463 -13.641274 -72.918604 0.28042516 31.714356 -2219.0463 0 1815300 -2219.0522 -2219.0522 -43.695863 100.78638 -217.01461 -14.859357 -2219.0522 0 1815400 -2219.0526 -2219.0526 5.1872378 25.851169 -6.5166319 -3.7728236 -2219.0526 0 1815500 -2219.0526 -2219.0526 -1.6835387 -8.0226268 0.43461032 2.5374005 -2219.0526 0 1815600 -2219.0526 -2219.0526 0.37616133 1.4286501 0.16277037 -0.46293651 -2219.0526 0 1815682 -2219.0526 -2219.0526 0.13095793 0.15899842 0.14669208 0.087183307 -2219.0526 0 Loop time of 1.80604 on 1 procs for 502 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 = -2219.00974508 -2219.05260005 -2219.05260005 Force two-norm initial, final = 11.6877 0.00111584 Force max component initial, final = 11.4532 0.000526193 Final line search alpha, max atom move = 1 0.000526193 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97319 | 0.97319 | 0.97319 | 0.0 | 53.89 Neigh | 0.63585 | 0.63585 | 0.63585 | 0.0 | 35.21 Comm | 0.076162 | 0.076162 | 0.076162 | 0.0 | 4.22 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.0099847 | 0.0099847 | 0.0099847 | 0.0 | 0.55 Other | | 0.1107 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 374 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815682 -2219.8608 -2219.8608 -1327.8276 297.76059 -60.4733 -4220.7702 -2219.8608 0 1815700 -2219.9163 -2219.9163 61.525249 24.823548 87.03468 72.717518 -2219.9163 0 1815800 -2219.9245 -2219.9245 -56.615834 -112.11762 -0.2531704 -57.476708 -2219.9245 0 1815900 -2219.9258 -2219.9258 13.115425 30.446186 10.623086 -1.7229954 -2219.9258 0 1816000 -2219.9258 -2219.9258 0.20711299 0.96737395 0.27465815 -0.62069314 -2219.9258 0 1816100 -2219.9258 -2219.9258 0.66851688 0.23943827 1.0680842 0.69802819 -2219.9258 0 1816200 -2219.9258 -2219.9258 -0.094758321 -0.0055501957 0.046751642 -0.32547641 -2219.9258 0 1816300 -2219.9258 -2219.9258 -0.01508189 0.0002627174 -0.011630439 -0.033877948 -2219.9258 0 1816400 -2219.9258 -2219.9258 0.22461394 0.077776519 0.56016728 0.035898028 -2219.9258 0 1816500 -2219.9258 -2219.9258 0.012513977 0.023212199 0.010829853 0.0034998795 -2219.9258 0 1816600 -2219.9258 -2219.9258 -0.00014231608 -6.7711721e-05 -0.00024148566 -0.00011775085 -2219.9258 0 1816687 -2219.9258 -2219.9258 -1.4110454e-07 -1.3541945e-06 -1.4400642e-06 2.3709451e-06 -2219.9258 0 Loop time of 2.15237 on 1 procs for 1005 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 = -2219.86079389 -2219.92583734 -2219.92583734 Force two-norm initial, final = 14.2491 3.79593e-08 Force max component initial, final = 13.9687 8.86942e-09 Final line search alpha, max atom move = 1 8.86942e-09 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4779 | 1.4779 | 1.4779 | 0.0 | 68.66 Neigh | 0.40048 | 0.40048 | 0.40048 | 0.0 | 18.61 Comm | 0.1041 | 0.1041 | 0.1041 | 0.0 | 4.84 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.06 Other | | 0.1684 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 353 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816687 -2220.8929 -2220.8929 -1587.3328 284.17264 -61.931461 -4984.2397 -2220.8929 0 1816700 -2220.967 -2220.967 134.53164 154.05916 125.02158 124.51418 -2220.967 0 1816800 -2220.9829 -2220.9829 -14.412845 74.156902 -84.809291 -32.586146 -2220.9829 0 1816900 -2220.985 -2220.985 -5.7068792 3.1362255 -13.663553 -6.5933101 -2220.985 0 1817000 -2220.985 -2220.985 3.8344034 -0.97853184 10.208189 2.2735528 -2220.985 0 1817100 -2220.985 -2220.985 -0.44723676 -0.44792267 -0.38319303 -0.51059457 -2220.985 0 1817200 -2220.985 -2220.985 -0.093914189 -0.036112539 -0.12890899 -0.11672103 -2220.985 0 1817300 -2220.985 -2220.985 -0.016486321 -0.028701961 -0.079868055 0.059111053 -2220.985 0 1817400 -2220.985 -2220.985 -0.00619114 0.0034215851 -0.008602729 -0.013392276 -2220.985 0 1817490 -2220.985 -2220.985 0.0049587805 0.0026800728 0.0087411283 0.0034551404 -2220.985 0 Loop time of 2.77143 on 1 procs for 803 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 = -2220.89289571 -2220.98500289 -2220.98500289 Force two-norm initial, final = 16.8083 4.67424e-05 Force max component initial, final = 16.4893 2.89069e-05 Final line search alpha, max atom move = 1 2.89069e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9409 | 1.9409 | 1.9409 | 0.0 | 70.03 Neigh | 0.52263 | 0.52263 | 0.52263 | 0.0 | 18.86 Comm | 0.11183 | 0.11183 | 0.11183 | 0.0 | 4.03 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.03 Other | | 0.1949 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 293 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817490 -2222.1114 -2222.1114 -1840.0001 246.28137 -79.158018 -5687.1236 -2222.1114 0 1817500 -2222.1985 -2222.1985 -3323.5374 -2377.549 -2390.6713 -5202.3919 -2222.1985 0 1817600 -2222.2337 -2222.2337 14.829433 22.159871 2.2104544 20.117973 -2222.2337 0 1817700 -2222.234 -2222.234 2.8254142 7.4622461 -5.1085437 6.1225403 -2222.234 0 1817800 -2222.2341 -2222.2341 -40.305092 -6.7185489 -44.809966 -69.386763 -2222.2341 0 1817900 -2222.2341 -2222.2341 0.2118459 0.18653562 0.39921281 0.049789273 -2222.2341 0 1818000 -2222.2341 -2222.2341 -0.24365323 -0.18459501 -0.87508962 0.32872496 -2222.2341 0 1818100 -2222.2341 -2222.2341 -0.019073552 0.049229728 -0.13527784 0.028827455 -2222.2341 0 1818150 -2222.2341 -2222.2341 -0.0065953802 0.025034142 0.022856179 -0.067676462 -2222.2341 0 Loop time of 2.26025 on 1 procs for 660 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 = -2222.11138385 -2222.23407233 -2222.23407233 Force two-norm initial, final = 19.1646 0.000407727 Force max component initial, final = 18.8064 0.000223797 Final line search alpha, max atom move = 1 0.000223797 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2951 | 1.2951 | 1.2951 | 0.0 | 57.30 Neigh | 0.68522 | 0.68522 | 0.68522 | 0.0 | 30.32 Comm | 0.10251 | 0.10251 | 0.10251 | 0.0 | 4.54 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.04 Other | | 0.1764 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 381 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818150 -2223.5155 -2223.5155 -2065.0825 175.65501 -27.574135 -6343.3283 -2223.5155 0 1818200 -2223.6577 -2223.6577 -141.15209 -225.86275 -198.3763 0.78279924 -2223.6577 0 1818300 -2223.6696 -2223.6696 -47.911477 -11.595204 -298.38152 166.2423 -2223.6696 0 1818400 -2223.67 -2223.67 -2.2873663 -5.1536028 -13.064345 11.355848 -2223.67 0 1818500 -2223.6701 -2223.6701 4.1784377 0.87494819 6.900861 4.7595038 -2223.6701 0 1818600 -2223.6701 -2223.6701 -5.4983351 -1.6280783 -4.466276 -10.400651 -2223.6701 0 1818700 -2223.6701 -2223.6701 2.6022476 0.82499756 9.9990345 -3.0172892 -2223.6701 0 1818800 -2223.6701 -2223.6701 -0.4623905 -0.57170805 -1.1040617 0.28859822 -2223.6701 0 1818900 -2223.6701 -2223.6701 -0.036637928 -0.044093171 -0.054928826 -0.010891789 -2223.6701 0 1819000 -2223.6701 -2223.6701 -0.0068703294 -0.0046060762 0.0033592249 -0.019364137 -2223.6701 0 1819100 -2223.6701 -2223.6701 0.0026881769 0.0025883825 0.0023662989 0.0031098492 -2223.6701 0 1819200 -2223.6701 -2223.6701 -0.00056451954 -0.00057465615 -0.00071910855 -0.00039979392 -2223.6701 0 1819300 -2223.6701 -2223.6701 -5.6855391e-05 -4.4373047e-05 -5.2180355e-05 -7.4012773e-05 -2223.6701 0 1819400 -2223.6701 -2223.6701 2.7182733e-08 -8.2651522e-08 1.5478323e-07 9.416488e-09 -2223.6701 0 1819455 -2223.6701 -2223.6701 -7.7999115e-09 -1.4043582e-08 -1.3850933e-08 4.4947807e-09 -2223.6701 0 Loop time of 3.04682 on 1 procs for 1305 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 = -2223.51549577 -2223.6700677 -2223.6700677 Force two-norm initial, final = 21.3567 1.28702e-10 Force max component initial, final = 20.9659 4.6387e-11 Final line search alpha, max atom move = 1 4.6387e-11 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9421 | 1.9421 | 1.9421 | 0.0 | 63.74 Neigh | 0.69261 | 0.69261 | 0.69261 | 0.0 | 22.73 Comm | 0.14656 | 0.14656 | 0.14656 | 0.0 | 4.81 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.01 Modify | 0.0015054 | 0.0015054 | 0.0015054 | 0.0 | 0.05 Other | | 0.2637 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 526 Dangerous builds = 373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819455 -2225.0865 -2225.0865 -2240.2105 54.267848 4.3568562 -6779.2563 -2225.0865 0 1819500 -2225.2589 -2225.2589 28.757111 79.158063 30.483186 -23.369915 -2225.2589 0 1819600 -2225.2688 -2225.2688 -50.455246 27.510413 -140.81794 -38.058214 -2225.2688 0 1819700 -2225.2691 -2225.2691 10.850682 51.598085 -12.590451 -6.4555886 -2225.2691 0 1819800 -2225.2691 -2225.2691 -19.529291 -19.782845 -62.420001 23.614973 -2225.2691 0 1819900 -2225.2691 -2225.2691 -0.1322692 -0.33035309 -0.36873898 0.30228445 -2225.2691 0 1820000 -2225.2691 -2225.2691 -0.69273952 -1.1833236 -1.848223 0.95332808 -2225.2691 0 1820100 -2225.2691 -2225.2691 -0.29540353 -0.92651883 0.41453222 -0.37422399 -2225.2691 0 1820200 -2225.2691 -2225.2691 -0.018009716 -0.01203791 -0.028092402 -0.013898835 -2225.2691 0 1820292 -2225.2691 -2225.2691 -0.035635588 0.0087848967 -0.10198755 -0.013704109 -2225.2691 0 Loop time of 2.32551 on 1 procs for 837 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 = -2225.0864617 -2225.26911345 -2225.26911345 Force two-norm initial, final = 22.8198 0.000344342 Force max component initial, final = 22.3943 0.000336726 Final line search alpha, max atom move = 1 0.000336726 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4981 | 1.4981 | 1.4981 | 0.0 | 64.42 Neigh | 0.538 | 0.538 | 0.538 | 0.0 | 23.13 Comm | 0.11441 | 0.11441 | 0.11441 | 0.0 | 4.92 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.04 Other | | 0.1739 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 433 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820292 -2226.7751 -2226.7751 -2339.6803 -155.58215 110.06992 -6973.5287 -2226.7751 0 1820300 -2226.9159 -2226.9159 -5096.8064 -6503.5007 -5395.9279 -3390.9905 -2226.9159 0 1820400 -2226.9718 -2226.9718 -28.388235 -228.78192 27.332831 116.28439 -2226.9718 0 1820500 -2226.973 -2226.973 9.3005888 -2.08316 3.5980443 26.386882 -2226.973 0 1820600 -2226.973 -2226.973 4.2920781 8.5603 18.431159 -14.115225 -2226.973 0 1820700 -2226.973 -2226.973 4.1454008 2.9779645 4.8245992 4.6336387 -2226.973 0 1820800 -2226.973 -2226.973 -1.8354701 -2.5175117 -3.4125355 0.42363687 -2226.973 0 1820900 -2226.973 -2226.973 0.18422909 0.10825682 0.034197408 0.41023304 -2226.973 0 1821000 -2226.973 -2226.973 -5.5365227 -3.6631459 -8.3844563 -4.5619659 -2226.973 0 1821043 -2226.973 -2226.973 0.037095827 -0.14575537 -0.24131492 0.49835777 -2226.973 0 Loop time of 3.08569 on 1 procs for 751 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 = -2226.77509704 -2226.97304 -2226.97304 Force two-norm initial, final = 23.4844 0.00192183 Force max component initial, final = 23.0226 0.00164541 Final line search alpha, max atom move = 1 0.00164541 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7921 | 1.7921 | 1.7921 | 0.0 | 58.08 Neigh | 1.058 | 1.058 | 1.058 | 0.0 | 34.29 Comm | 0.1177 | 0.1177 | 0.1177 | 0.0 | 3.81 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.03 Other | | 0.1169 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 494 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821043 -2228.4831 -2228.4831 -2327.9611 -431.10144 235.09777 -6787.8797 -2228.4831 0 1821100 -2228.6655 -2228.6655 439.62224 524.73498 165.10883 629.02292 -2228.6655 0 1821200 -2228.673 -2228.673 52.420101 40.007063 -64.205441 181.45868 -2228.673 0 1821300 -2228.6738 -2228.6738 2.6129787 -25.908114 14.964647 18.782404 -2228.6738 0 1821400 -2228.6738 -2228.6738 0.66620759 0.45899087 0.44069963 1.0989323 -2228.6738 0 1821500 -2228.6738 -2228.6738 -0.0072552627 0.55415457 -0.53768852 -0.038231835 -2228.6738 0 1821600 -2228.6738 -2228.6738 0.075854848 -0.11463311 0.33515739 0.0070402587 -2228.6738 0 1821700 -2228.6738 -2228.6738 -0.10076916 -0.37627959 0.1817536 -0.10778148 -2228.6738 0 1821800 -2228.6738 -2228.6738 0.060390195 0.0082589558 0.29554309 -0.12263147 -2228.6738 0 1821900 -2228.6738 -2228.6738 0.032018357 0.045812539 0.11558011 -0.065337581 -2228.6738 0 1822000 -2228.6738 -2228.6738 -0.011364768 -0.060161792 0.044659384 -0.018591897 -2228.6738 0 1822100 -2228.6738 -2228.6738 -0.028438003 -0.026507243 -0.016222625 -0.042584142 -2228.6738 0 1822200 -2228.6738 -2228.6738 0.00021316143 -0.00049224027 -0.00045437694 0.0015861015 -2228.6738 0 1822300 -2228.6738 -2228.6738 4.3343044e-06 -7.2133728e-06 1.491492e-06 1.8724794e-05 -2228.6738 0 1822400 -2228.6738 -2228.6738 -3.4189951e-08 -5.7643913e-08 -1.2195675e-07 7.7030812e-08 -2228.6738 0 1822420 -2228.6738 -2228.6738 2.1709557e-08 2.0729275e-08 2.6864018e-08 1.7535378e-08 -2228.6738 0 Loop time of 4.73578 on 1 procs for 1377 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 = -2228.48305546 -2228.67381287 -2228.67381287 Force two-norm initial, final = 22.9092 2.0269e-10 Force max component initial, final = 22.3966 8.85899e-11 Final line search alpha, max atom move = 1 8.85899e-11 Iterations, force evaluations = 1377 2754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0849 | 3.0849 | 3.0849 | 0.0 | 65.14 Neigh | 0.98241 | 0.98241 | 0.98241 | 0.0 | 20.74 Comm | 0.20598 | 0.20598 | 0.20598 | 0.0 | 4.35 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0014963 | 0.0014963 | 0.0014963 | 0.0 | 0.03 Other | | 0.4607 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 480 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822420 -2230.0532 -2230.0532 -2119.9168 -746.93585 447.25161 -6060.0662 -2230.0532 0 1822500 -2230.1999 -2230.1999 -3.620237 281.81547 -119.15729 -173.51889 -2230.1999 0 1822600 -2230.2039 -2230.2039 4.5246376 11.405657 23.15309 -20.984834 -2230.2039 0 1822700 -2230.204 -2230.204 6.1163589 4.1524263 -5.7873425 19.983993 -2230.204 0 1822800 -2230.204 -2230.204 0.79639599 -2.7964991 0.089938286 5.0957488 -2230.204 0 1822900 -2230.204 -2230.204 3.8884245 1.5944172 7.0695359 3.0013203 -2230.204 0 1823000 -2230.204 -2230.204 0.79630126 1.0966753 1.7263692 -0.4341407 -2230.204 0 1823100 -2230.204 -2230.204 0.33137976 0.072582798 0.6741032 0.24745328 -2230.204 0 1823200 -2230.204 -2230.204 0.058176029 0.028698636 0.12528108 0.020548366 -2230.204 0 1823300 -2230.204 -2230.204 0.018801293 0.012899676 0.025188513 0.018315691 -2230.204 0 1823354 -2230.204 -2230.204 -0.0063937368 -0.037897372 -0.00057219234 0.019288354 -2230.204 0 Loop time of 2.28401 on 1 procs for 934 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 = -2230.05316783 -2230.20403638 -2230.20403638 Force two-norm initial, final = 20.5985 0.000168986 Force max component initial, final = 19.9839 0.000124904 Final line search alpha, max atom move = 1 0.000124904 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3998 | 1.3998 | 1.3998 | 0.0 | 61.29 Neigh | 0.61219 | 0.61219 | 0.61219 | 0.0 | 26.80 Comm | 0.10377 | 0.10377 | 0.10377 | 0.0 | 4.54 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.04 Other | | 0.167 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 430 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823354 -2231.2689 -2231.2689 -1613.6099 -1050.4774 721.1495 -4511.5019 -2231.2689 0 1823400 -2231.3478 -2231.3478 -25.751781 -59.286617 -185.29208 167.32335 -2231.3478 0 1823500 -2231.3526 -2231.3526 12.89196 32.353075 -5.3980253 11.720831 -2231.3526 0 1823600 -2231.3529 -2231.3529 -2.7439382 -2.3345016 -4.7042232 -1.1930898 -2231.3529 0 1823700 -2231.3529 -2231.3529 0.82400905 0.56364687 -0.38897236 2.2973526 -2231.3529 0 1823800 -2231.3529 -2231.3529 -1.528121 0.79432146 -2.6929788 -2.6857056 -2231.3529 0 1823900 -2231.3529 -2231.3529 0.49843448 0.45397158 0.61057503 0.43075682 -2231.3529 0 1824000 -2231.3529 -2231.3529 0.044388591 0.1919718 0.01529585 -0.074101874 -2231.3529 0 1824100 -2231.3529 -2231.3529 -0.60355006 -1.0545491 -0.41643853 -0.33966255 -2231.3529 0 1824200 -2231.3529 -2231.3529 -0.050335747 0.15436734 -0.084235249 -0.22113934 -2231.3529 0 1824245 -2231.3529 -2231.3529 -0.050526561 0.076513374 -0.10489069 -0.12320237 -2231.3529 0 Loop time of 1.88517 on 1 procs for 891 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.26891863 -2231.35288394 -2231.35288394 Force two-norm initial, final = 15.7618 0.000689961 Force max component initial, final = 14.8702 0.000406119 Final line search alpha, max atom move = 1 0.000406119 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2023 | 1.2023 | 1.2023 | 0.0 | 63.77 Neigh | 0.44663 | 0.44663 | 0.44663 | 0.0 | 23.69 Comm | 0.075691 | 0.075691 | 0.075691 | 0.0 | 4.02 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.05 Other | | 0.1595 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 370 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824245 -2231.925 -2231.925 -898.02668 -1362.0108 1054.7578 -2386.8271 -2231.925 0 1824300 -2231.947 -2231.947 -12.027155 -16.102885 -15.331516 -4.6470632 -2231.947 0 1824400 -2231.948 -2231.948 -2.5474449 3.4414799 -5.0725061 -6.0113086 -2231.948 0 1824500 -2231.9481 -2231.9481 0.38657122 0.39175651 0.55175894 0.2161982 -2231.9481 0 1824600 -2231.9481 -2231.9481 0.33605962 3.8634342 -4.6545816 1.7993263 -2231.9481 0 1824700 -2231.9481 -2231.9481 0.11729294 0.22154049 -0.46481301 0.59515133 -2231.9481 0 1824800 -2231.9481 -2231.9481 -0.10015583 0.36368644 -1.2085302 0.54437632 -2231.9481 0 1824900 -2231.9481 -2231.9481 0.20939636 0.11100177 0.20160387 0.31558344 -2231.9481 0 1825000 -2231.9481 -2231.9481 0.022897863 0.03446144 0.0086702185 0.025561931 -2231.9481 0 1825100 -2231.9481 -2231.9481 0.0017823592 -0.0040986524 0.0029930271 0.0064527028 -2231.9481 0 1825200 -2231.9481 -2231.9481 -9.4196819e-08 -0.00017336499 -0.00032047184 0.00049355424 -2231.9481 0 1825252 -2231.9481 -2231.9481 -1.5242854e-06 -0.00015807394 0.00099438891 -0.00084088782 -2231.9481 0 Loop time of 2.29991 on 1 procs for 1007 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 = -2231.92503812 -2231.94805897 -2231.94805897 Force two-norm initial, final = 9.83765 4.34715e-06 Force max component initial, final = 7.86446 3.27532e-06 Final line search alpha, max atom move = 1 3.27532e-06 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4841 | 1.4841 | 1.4841 | 0.0 | 64.53 Neigh | 0.55167 | 0.55167 | 0.55167 | 0.0 | 23.99 Comm | 0.090923 | 0.090923 | 0.090923 | 0.0 | 3.95 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.05 Other | | 0.1717 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 374 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825252 -2231.9488 -2231.9488 -77.471424 -1494.2659 1350.1395 -88.287868 -2231.9488 0 1825300 -2231.9497 -2231.9497 7.3437944 3.5512855 1.1277475 17.35235 -2231.9497 0 1825400 -2231.9497 -2231.9497 -0.078892123 -0.090329831 -0.040192958 -0.10615358 -2231.9497 0 1825500 -2231.9497 -2231.9497 5.147767e-05 0.00066952698 0.0034458787 -0.0039609727 -2231.9497 0 1825600 -2231.9497 -2231.9497 0.0099279027 0.0084181328 0.033648145 -0.01228257 -2231.9497 0 1825700 -2231.9497 -2231.9497 1.8441369e-07 4.6683463e-06 -6.0724301e-07 -3.5078622e-06 -2231.9497 0 1825703 -2231.9497 -2231.9497 -2.7069191e-05 -3.1359107e-05 -1.4970065e-05 -3.4878402e-05 -2231.9497 0 Loop time of 1.19482 on 1 procs for 451 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.94875683 -2231.94971473 -2231.94971473 Force two-norm initial, final = 6.64084 1.62349e-07 Force max component initial, final = 4.92264 1.14901e-07 Final line search alpha, max atom move = 1 1.14901e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96121 | 0.96121 | 0.96121 | 0.0 | 80.45 Neigh | 0.069791 | 0.069791 | 0.069791 | 0.0 | 5.84 Comm | 0.037438 | 0.037438 | 0.037438 | 0.0 | 3.13 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.05 Other | | 0.1257 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825703 -2231.4509 -2231.4509 746.18549 -1426.3699 1542.3704 2122.5559 -2231.4509 0 1825800 -2231.4679 -2231.4679 -15.24208 15.84291 -3.8235299 -57.745621 -2231.4679 0 1825900 -2231.4682 -2231.4682 -13.103007 -12.821152 -23.268718 -3.2191512 -2231.4682 0 1826000 -2231.4682 -2231.4682 2.5008748 5.0784571 -0.50707996 2.9312472 -2231.4682 0 1826100 -2231.4682 -2231.4682 -0.10991779 -0.021590928 -1.6691547 1.3609923 -2231.4682 0 1826200 -2231.4682 -2231.4682 0.17856948 0.17532883 -0.12512619 0.48550579 -2231.4682 0 1826280 -2231.4682 -2231.4682 -0.016392392 0.074348387 -0.030808269 -0.092717294 -2231.4682 0 Loop time of 2.0439 on 1 procs for 577 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 = -2231.45089865 -2231.46823133 -2231.46823133 Force two-norm initial, final = 9.94767 0.000433131 Force max component initial, final = 6.99235 0.000305425 Final line search alpha, max atom move = 1 0.000305425 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1427 | 1.1427 | 1.1427 | 0.0 | 55.91 Neigh | 0.6861 | 0.6861 | 0.6861 | 0.0 | 33.57 Comm | 0.062735 | 0.062735 | 0.062735 | 0.0 | 3.07 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.04 Other | | 0.1515 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 322 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826280 -2232.1577 -2232.1577 -1071.4628 -214.07171 -94.567329 -2905.7492 -2232.1577 0 1826300 -2232.1857 -2232.1857 -263.74812 -410.21592 -395.79164 14.7632 -2232.1857 0 1826400 -2232.1908 -2232.1908 35.164877 30.041454 68.024543 7.4286326 -2232.1908 0 1826500 -2232.191 -2232.191 -7.0409578 -3.285313 -3.6200135 -14.217547 -2232.191 0 1826600 -2232.191 -2232.191 -5.7604493 -10.363961 -5.2795059 -1.6378806 -2232.191 0 1826700 -2232.191 -2232.191 -0.24002972 -1.6859791 -1.0458229 2.0117129 -2232.191 0 1826800 -2232.191 -2232.191 -0.31450689 0.047022691 -0.73606769 -0.25447568 -2232.191 0 1826900 -2232.191 -2232.191 -0.028579926 0.029663348 -0.091489911 -0.023913216 -2232.191 0 1826916 -2232.191 -2232.191 -0.033775708 -0.096571342 0.010972082 -0.015727863 -2232.191 0 Loop time of 2.25055 on 1 procs for 636 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 = -2232.15765162 -2232.19097037 -2232.19097037 Force two-norm initial, final = 9.80949 0.000510964 Force max component initial, final = 9.57378 0.000318109 Final line search alpha, max atom move = 1 0.000318109 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3841 | 1.3841 | 1.3841 | 0.0 | 61.50 Neigh | 0.582 | 0.582 | 0.582 | 0.0 | 25.86 Comm | 0.088048 | 0.088048 | 0.088048 | 0.0 | 3.91 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.04 Other | | 0.1954 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 294 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826916 -2231.4826 -2231.4826 1041.2593 -1454.6414 1673.5267 2904.8926 -2231.4826 0 1827000 -2231.5135 -2231.5135 16.578288 22.184872 16.60913 10.940861 -2231.5135 0 1827100 -2231.5145 -2231.5145 -7.5496144 -6.3285656 6.4404474 -22.760725 -2231.5145 0 1827200 -2231.5145 -2231.5145 -1.3459692 -1.809847 -0.42086822 -1.8071923 -2231.5145 0 1827300 -2231.5146 -2231.5146 0.14918274 -0.6555377 0.36599806 0.73708785 -2231.5146 0 1827400 -2231.5146 -2231.5146 -0.19347522 -0.079250893 -0.48975853 -0.011416226 -2231.5146 0 1827500 -2231.5146 -2231.5146 1.1763146 -1.6187222 1.8955036 3.2521624 -2231.5146 0 1827600 -2231.5146 -2231.5146 0.11178244 0.096645638 0.09734629 0.14135539 -2231.5146 0 1827700 -2231.5146 -2231.5146 0.006014115 -0.055535632 0.0047474637 0.068830514 -2231.5146 0 1827800 -2231.5146 -2231.5146 0.00029731775 0.00031134692 0.00045910622 0.00012150012 -2231.5146 0 1827815 -2231.5146 -2231.5146 -1.0101225e-05 -2.8405419e-05 2.3059587e-05 -2.4957844e-05 -2231.5146 0 Loop time of 2.46492 on 1 procs for 899 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 = -2231.48259238 -2231.51455112 -2231.51455112 Force two-norm initial, final = 12.2117 2.51577e-07 Force max component initial, final = 9.56891 9.36084e-08 Final line search alpha, max atom move = 1 9.36084e-08 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6943 | 1.6943 | 1.6943 | 0.0 | 68.74 Neigh | 0.45972 | 0.45972 | 0.45972 | 0.0 | 18.65 Comm | 0.089682 | 0.089682 | 0.089682 | 0.0 | 3.64 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.05 Other | | 0.2198 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 309 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827815 -2230.6388 -2230.6388 1354.2298 -1232.9522 1585.0354 3710.6063 -2230.6388 0 1827900 -2230.6858 -2230.6858 6.6612022 -9.9353874 8.7006691 21.218325 -2230.6858 0 1828000 -2230.6866 -2230.6866 0.52985099 -14.665179 19.096972 -2.8422401 -2230.6866 0 1828100 -2230.6867 -2230.6867 0.96951012 -1.6521928 3.5635921 0.99713113 -2230.6867 0 1828200 -2230.6867 -2230.6867 -0.40903696 -0.16381574 -0.90631405 -0.15698109 -2230.6867 0 1828300 -2230.6867 -2230.6867 0.05079374 0.32729029 -0.1103211 -0.064587968 -2230.6867 0 1828400 -2230.6867 -2230.6867 -0.026717579 -0.017284979 -0.04188072 -0.020987038 -2230.6867 0 1828500 -2230.6867 -2230.6867 -0.017935197 -0.030381186 -0.0058128646 -0.01761154 -2230.6867 0 1828600 -2230.6867 -2230.6867 0.0008329708 0.0014573525 0.0010532357 -1.1675877e-05 -2230.6867 0 1828700 -2230.6867 -2230.6867 1.7359314e-06 -9.8994781e-07 -3.1321805e-06 9.3299226e-06 -2230.6867 0 1828718 -2230.6867 -2230.6867 1.3054389e-07 5.2855997e-07 2.3423696e-06 -2.4792979e-06 -2230.6867 0 Loop time of 3.35026 on 1 procs for 903 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 = -2230.63884976 -2230.6867168 -2230.6867168 Force two-norm initial, final = 14.131 1.15384e-08 Force max component initial, final = 12.2254 8.16807e-09 Final line search alpha, max atom move = 1 8.16807e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9378 | 1.9378 | 1.9378 | 0.0 | 57.84 Neigh | 0.88327 | 0.88327 | 0.88327 | 0.0 | 26.36 Comm | 0.17199 | 0.17199 | 0.17199 | 0.0 | 5.13 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.03 Other | | 0.356 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 356 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828718 -2229.8075 -2229.8075 1363.2548 -1024.7957 1374.3168 3740.2434 -2229.8075 0 1828800 -2229.8542 -2229.8542 -50.677903 25.176741 -95.348647 -81.861805 -2229.8542 0 1828900 -2229.8556 -2229.8556 4.4911235 1.5861714 6.7834968 5.1037023 -2229.8556 0 1829000 -2229.8556 -2229.8556 3.2124222 6.8822293 4.7601346 -2.0050973 -2229.8556 0 1829100 -2229.8556 -2229.8556 -0.88665464 1.2188669 -1.7601871 -2.1186437 -2229.8556 0 1829200 -2229.8556 -2229.8556 0.10339795 -0.22617565 0.86754315 -0.33117366 -2229.8556 0 1829300 -2229.8556 -2229.8556 -0.0018742695 -0.0041884728 0.014283815 -0.015718151 -2229.8556 0 1829400 -2229.8556 -2229.8556 0.036338258 0.027636755 0.010260791 0.071117227 -2229.8556 0 1829500 -2229.8556 -2229.8556 0.00037390986 0.000364132 0.00019342243 0.00056417516 -2229.8556 0 1829600 -2229.8556 -2229.8556 1.0667115e-05 -3.6708571e-05 1.2497676e-05 5.6212239e-05 -2229.8556 0 1829648 -2229.8556 -2229.8556 1.6460635e-06 6.6908927e-06 -8.4454276e-06 6.6927254e-06 -2229.8556 0 Loop time of 2.10674 on 1 procs for 930 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 = -2229.80750854 -2229.85561068 -2229.85561068 Force two-norm initial, final = 13.798 4.32352e-08 Force max component initial, final = 12.3261 2.78372e-08 Final line search alpha, max atom move = 1 2.78372e-08 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4452 | 1.4452 | 1.4452 | 0.0 | 68.60 Neigh | 0.4121 | 0.4121 | 0.4121 | 0.0 | 19.56 Comm | 0.081628 | 0.081628 | 0.081628 | 0.0 | 3.87 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.05 Other | | 0.1664 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 296 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829648 -2229.0773 -2229.0773 1194.25 -826.60382 1111.978 3297.3758 -2229.0773 0 1829700 -2229.1134 -2229.1134 130.10819 21.841019 249.87307 118.61048 -2229.1134 0 1829800 -2229.1154 -2229.1154 -12.662204 -5.8056588 -8.3238768 -23.857076 -2229.1154 0 1829900 -2229.1154 -2229.1154 2.1504986 14.009019 -6.4369657 -1.1205575 -2229.1154 0 1830000 -2229.1154 -2229.1154 0.52725747 -0.056752963 0.67808752 0.96043786 -2229.1154 0 1830100 -2229.1154 -2229.1154 0.20473655 0.49386174 0.16822168 -0.047873767 -2229.1154 0 1830200 -2229.1154 -2229.1154 0.085409053 0.26967932 0.12065882 -0.13411097 -2229.1154 0 1830300 -2229.1154 -2229.1154 2.0614875e-05 -5.5129438e-05 -0.00025367939 0.00037065345 -2229.1154 0 1830400 -2229.1154 -2229.1154 0.00019695649 -2.5865142e-05 0.00041454227 0.00020219236 -2229.1154 0 1830452 -2229.1154 -2229.1154 -2.6474062e-07 1.0565343e-06 -1.4498738e-07 -1.7057688e-06 -2229.1154 0 Loop time of 2.46378 on 1 procs for 804 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 = -2229.07732083 -2229.11541919 -2229.11541919 Force two-norm initial, final = 12.006 6.94858e-09 Force max component initial, final = 10.8694 5.62266e-09 Final line search alpha, max atom move = 1 5.62266e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6429 | 1.6429 | 1.6429 | 0.0 | 66.68 Neigh | 0.45571 | 0.45571 | 0.45571 | 0.0 | 18.50 Comm | 0.12071 | 0.12071 | 0.12071 | 0.0 | 4.90 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.04 Other | | 0.2432 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 328 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830452 -2228.4973 -2228.4973 979.34452 -576.68603 854.03381 2660.6858 -2228.4973 0 1830500 -2228.5208 -2228.5208 119.98198 183.13002 86.194564 90.62135 -2228.5208 0 1830600 -2228.5219 -2228.5219 2.6088102 4.2098616 6.5502233 -2.9336544 -2228.5219 0 1830700 -2228.5219 -2228.5219 0.53468177 -0.11019234 1.6209468 0.093290901 -2228.5219 0 1830800 -2228.5219 -2228.5219 -0.022077344 1.148522 -0.85788163 -0.35687238 -2228.5219 0 1830900 -2228.5219 -2228.5219 0.051066471 0.19428672 0.058539695 -0.099627002 -2228.5219 0 1831000 -2228.5219 -2228.5219 0.020714632 0.016843962 0.0054152625 0.039884672 -2228.5219 0 Loop time of 2.08166 on 1 procs for 548 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 = -2228.4973144 -2228.52192692 -2228.52192692 Force two-norm initial, final = 9.58046 0.00014721 Force max component initial, final = 8.77276 0.000131504 Final line search alpha, max atom move = 1 0.000131504 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1539 | 1.1539 | 1.1539 | 0.0 | 55.43 Neigh | 0.60631 | 0.60631 | 0.60631 | 0.0 | 29.13 Comm | 0.13327 | 0.13327 | 0.13327 | 0.0 | 6.40 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.03 Other | | 0.1874 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 290 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831000 -2228.0917 -2228.0917 666.68579 -424.027 564.29384 1859.7905 -2228.0917 0 1831100 -2228.1037 -2228.1037 -10.682161 -52.685391 -62.200453 82.839363 -2228.1037 0 1831200 -2228.1038 -2228.1038 -17.185315 -10.161158 -31.959779 -9.4350084 -2228.1038 0 1831300 -2228.1039 -2228.1039 -1.1485401 2.417595 -2.9571714 -2.9060439 -2228.1039 0 1831400 -2228.1039 -2228.1039 0.66567458 0.86657848 -0.9060444 2.0364897 -2228.1039 0 1831500 -2228.1039 -2228.1039 0.013036357 0.0092769622 -0.020190045 0.050022154 -2228.1039 0 1831600 -2228.1039 -2228.1039 -0.0027340122 -0.007782496 -0.0045995707 0.0041800301 -2228.1039 0 1831700 -2228.1039 -2228.1039 0.00013640091 -0.00073478547 0.0014541773 -0.0003101891 -2228.1039 0 1831800 -2228.1039 -2228.1039 3.3465628e-07 4.6002407e-07 2.3552569e-07 3.0841907e-07 -2228.1039 0 1831900 -2228.1039 -2228.1039 -3.5997013e-07 -1.1986272e-07 -7.2508048e-07 -2.3496721e-07 -2228.1039 0 1831948 -2228.1039 -2228.1039 -1.1735439e-08 -1.2733515e-08 -3.3552389e-08 1.1079585e-08 -2228.1039 0 Loop time of 2.15133 on 1 procs for 948 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 = -2228.0916757 -2228.10385789 -2228.10385789 Force two-norm initial, final = 6.68092 1.53882e-10 Force max component initial, final = 6.13326 1.10663e-10 Final line search alpha, max atom move = 1 1.10663e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6462 | 1.6462 | 1.6462 | 0.0 | 76.52 Neigh | 0.28923 | 0.28923 | 0.28923 | 0.0 | 13.44 Comm | 0.07537 | 0.07537 | 0.07537 | 0.0 | 3.50 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.05 Other | | 0.1394 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 256 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831948 -2227.8724 -2227.8724 359.9304 -229.33097 297.07908 1012.0431 -2227.8724 0 1832000 -2227.8759 -2227.8759 -4.0749947 -3.2573124 0.39307164 -9.3607432 -2227.8759 0 1832100 -2227.8761 -2227.8761 -1.165753 -5.76554 0.218457 2.0498241 -2227.8761 0 1832200 -2227.8761 -2227.8761 -0.24002961 0.2092165 -0.34667865 -0.58262667 -2227.8761 0 1832300 -2227.8761 -2227.8761 0.29500277 -1.5261289 1.6603632 0.75077401 -2227.8761 0 1832400 -2227.8761 -2227.8761 0.0069638106 -0.3403923 0.84046109 -0.47917736 -2227.8761 0 1832483 -2227.8761 -2227.8761 0.072124259 0.11456647 0.051635465 0.050170843 -2227.8761 0 Loop time of 1.1725 on 1 procs for 535 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 = -2227.87241368 -2227.87607065 -2227.87607065 Force two-norm initial, final = 3.62579 0.000448105 Force max component initial, final = 3.33799 0.000377907 Final line search alpha, max atom move = 1 0.000377907 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78118 | 0.78118 | 0.78118 | 0.0 | 66.62 Neigh | 0.22827 | 0.22827 | 0.22827 | 0.0 | 19.47 Comm | 0.048195 | 0.048195 | 0.048195 | 0.0 | 4.11 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.05 Other | | 0.1142 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 222 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832483 -2227.8436 -2227.8436 81.781539 -21.927319 87.296048 179.97589 -2227.8436 0 1832500 -2227.8437 -2227.8437 -28.354339 -19.445699 -16.574643 -49.042676 -2227.8437 0 1832600 -2227.8437 -2227.8437 -0.29466975 -6.1163868 0.84658368 4.3857939 -2227.8437 0 1832700 -2227.8437 -2227.8437 -0.02041094 0.21591672 -1.36009 1.0829405 -2227.8437 0 1832800 -2227.8437 -2227.8437 0.036511513 0.155033 -0.30431731 0.25881885 -2227.8437 0 1832900 -2227.8437 -2227.8437 0.0093236886 0.01789763 0.0063269712 0.003746464 -2227.8437 0 1833000 -2227.8437 -2227.8437 0.0057779358 0.0099522017 0.018700766 -0.011319161 -2227.8437 0 1833100 -2227.8437 -2227.8437 0.00018476029 -0.00015607118 0.00060698949 0.00010336257 -2227.8437 0 1833157 -2227.8437 -2227.8437 -1.2244136e-05 3.5947165e-05 -6.6891451e-05 -5.7881208e-06 -2227.8437 0 Loop time of 1.22773 on 1 procs for 674 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 = -2227.84361879 -2227.84371721 -2227.84371721 Force two-norm initial, final = 0.672371 8.00876e-07 Force max component initial, final = 0.593654 2.20645e-07 Final line search alpha, max atom move = 1 2.20645e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91909 | 0.91909 | 0.91909 | 0.0 | 74.86 Neigh | 0.13578 | 0.13578 | 0.13578 | 0.0 | 11.06 Comm | 0.053239 | 0.053239 | 0.053239 | 0.0 | 4.34 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.06 Other | | 0.1187 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833157 -2228.0059 -2228.0059 -278.35235 109.11089 -217.03232 -727.13563 -2228.0059 0 1833200 -2228.0076 -2228.0076 -22.1689 -20.58852 -14.149244 -31.768937 -2228.0076 0 1833300 -2228.0077 -2228.0077 -5.1497179 -22.78111 18.95649 -11.624534 -2228.0077 0 1833400 -2228.0078 -2228.0078 -1.6672045 1.0258746 -5.1211528 -0.90633537 -2228.0078 0 1833500 -2228.0078 -2228.0078 1.0055438 1.5434692 0.87411704 0.599045 -2228.0078 0 1833600 -2228.0078 -2228.0078 -0.023015846 -0.018422879 -0.034515883 -0.016108775 -2228.0078 0 1833627 -2228.0078 -2228.0078 0.047435503 -0.0028228583 0.0971016 0.048027767 -2228.0078 0 Loop time of 1.06749 on 1 procs for 470 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 = -2228.00594019 -2228.00776268 -2228.00776268 Force two-norm initial, final = 2.57208 0.000395698 Force max component initial, final = 2.39851 0.00032028 Final line search alpha, max atom move = 1 0.00032028 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62514 | 0.62514 | 0.62514 | 0.0 | 58.56 Neigh | 0.30866 | 0.30866 | 0.30866 | 0.0 | 28.91 Comm | 0.051912 | 0.051912 | 0.051912 | 0.0 | 4.86 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.05 Other | | 0.08111 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 276 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833627 -2228.3566 -2228.3566 -531.02236 354.03119 -445.76069 -1501.3376 -2228.3566 0 1833700 -2228.3647 -2228.3647 -76.377038 0.37949106 -147.97877 -81.531834 -2228.3647 0 1833800 -2228.365 -2228.365 -1.7695499 -0.56395264 -5.3427035 0.59800648 -2228.365 0 1833900 -2228.365 -2228.365 -0.060981058 1.7681489 -1.7411093 -0.20998272 -2228.365 0 1834000 -2228.365 -2228.365 -0.12690303 -0.15208086 -0.43470941 0.20608118 -2228.365 0 1834100 -2228.365 -2228.365 -0.0097749315 0.015273772 -0.11116369 0.066565128 -2228.365 0 1834200 -2228.365 -2228.365 0.081966391 0.034821047 0.20489613 0.0061819929 -2228.365 0 1834300 -2228.365 -2228.365 -0.075018121 -0.086327194 -0.046766778 -0.091960392 -2228.365 0 1834398 -2228.365 -2228.365 -0.0054002177 -0.008182722 0.0033073877 -0.011325319 -2228.365 0 Loop time of 1.59128 on 1 procs for 771 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 = -2228.3566417 -2228.36501016 -2228.36501016 Force two-norm initial, final = 5.39147 4.86126e-05 Force max component initial, final = 4.95198 3.73558e-05 Final line search alpha, max atom move = 1 3.73558e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0635 | 1.0635 | 1.0635 | 0.0 | 66.83 Neigh | 0.32008 | 0.32008 | 0.32008 | 0.0 | 20.11 Comm | 0.081673 | 0.081673 | 0.081673 | 0.0 | 5.13 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.05 Other | | 0.1251 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 252 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834398 -2228.8855 -2228.8855 -795.90966 525.24394 -685.19979 -2227.7731 -2228.8855 0 1834400 -2228.8865 -2228.8865 -220.69922 -306.07166 -287.43958 -68.586425 -2228.8865 0 1834500 -2228.9041 -2228.9041 11.988237 46.716814 -8.1622814 -2.5898212 -2228.9041 0 1834600 -2228.9043 -2228.9043 -0.85323203 6.2419209 -2.7100346 -6.0915824 -2228.9043 0 1834700 -2228.9043 -2228.9043 1.3510347 -5.5776655 7.5900028 2.0407669 -2228.9043 0 1834800 -2228.9043 -2228.9043 -0.13822831 -0.61067538 -0.50222816 0.69821861 -2228.9043 0 1834900 -2228.9043 -2228.9043 -0.1408623 -0.50438489 0.25480879 -0.1730108 -2228.9043 0 1835000 -2228.9043 -2228.9043 0.036065112 0.013431041 0.04967772 0.045086574 -2228.9043 0 1835100 -2228.9043 -2228.9043 0.011690993 0.019936322 0.00071178501 0.014424872 -2228.9043 0 1835125 -2228.9043 -2228.9043 -0.00014693462 -0.017918173 0.012825036 0.0046523329 -2228.9043 0 Loop time of 1.54567 on 1 procs for 727 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 = -2228.88547383 -2228.90434594 -2228.90434594 Force two-norm initial, final = 8.02286 7.48817e-05 Force max component initial, final = 7.3472 5.90809e-05 Final line search alpha, max atom move = 1 5.90809e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95026 | 0.95026 | 0.95026 | 0.0 | 61.48 Neigh | 0.41735 | 0.41735 | 0.41735 | 0.0 | 27.00 Comm | 0.066868 | 0.066868 | 0.066868 | 0.0 | 4.33 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.05 Other | | 0.1103 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 330 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835125 -2229.5708 -2229.5708 -1044.6674 663.11884 -929.01946 -2868.1015 -2229.5708 0 1835200 -2229.6014 -2229.6014 14.10581 42.809278 -64.571078 64.07923 -2229.6014 0 1835300 -2229.6022 -2229.6022 24.84477 51.6326 -5.2552028 28.156912 -2229.6022 0 1835400 -2229.6024 -2229.6024 2.8465459 0.12488027 5.1007934 3.3139641 -2229.6024 0 1835500 -2229.6024 -2229.6024 -3.0509564 -2.9069924 -3.5120894 -2.7337874 -2229.6024 0 1835600 -2229.6024 -2229.6024 -0.68052674 -0.33748098 -1.0093441 -0.69475513 -2229.6024 0 1835700 -2229.6024 -2229.6024 -0.082359227 0.23867984 -0.28683614 -0.19892137 -2229.6024 0 1835800 -2229.6024 -2229.6024 0.14672095 -0.046091112 0.19876953 0.28748442 -2229.6024 0 1835900 -2229.6024 -2229.6024 0.0011043696 -0.006342316 0.0080711212 0.0015843038 -2229.6024 0 1836000 -2229.6024 -2229.6024 -0.0036484326 -0.0017863848 -0.0052701033 -0.0038888097 -2229.6024 0 1836100 -2229.6024 -2229.6024 -0.0021012525 -0.0033004332 -0.001883792 -0.0011195321 -2229.6024 0 1836200 -2229.6024 -2229.6024 -0.0001093149 -0.0026193647 -0.0013250066 0.0036164266 -2229.6024 0 1836300 -2229.6024 -2229.6024 -2.6035801e-07 3.5875798e-06 -4.7510672e-06 3.8241335e-07 -2229.6024 0 1836400 -2229.6024 -2229.6024 -4.1045473e-08 -1.0465458e-06 -4.2725701e-07 1.3506664e-06 -2229.6024 0 1836478 -2229.6024 -2229.6024 -4.5357764e-08 -5.1132018e-08 -1.9286886e-07 1.0792759e-07 -2229.6024 0 Loop time of 2.51528 on 1 procs for 1353 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 = -2229.57084334 -2229.60243596 -2229.60243596 Force two-norm initial, final = 10.3612 8.33456e-10 Force max component initial, final = 9.45739 6.35857e-10 Final line search alpha, max atom move = 1 6.35857e-10 Iterations, force evaluations = 1353 2706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7817 | 1.7817 | 1.7817 | 0.0 | 70.84 Neigh | 0.4194 | 0.4194 | 0.4194 | 0.0 | 16.67 Comm | 0.087773 | 0.087773 | 0.087773 | 0.0 | 3.49 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 0.05 Other | | 0.2248 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48475 ave 48475 max 48475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48475 Ave neighs/atom = 417.888 Neighbor list builds = 379 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836478 -2230.3729 -2230.3729 -1157.8121 869.69004 -1133.9359 -3209.1906 -2230.3729 0 1836500 -2230.4088 -2230.4088 -584.65589 -1348.6475 -317.04187 -88.278311 -2230.4088 0 1836600 -2230.415 -2230.415 -99.122644 -124.92868 -148.7428 -23.696456 -2230.415 0 1836700 -2230.4151 -2230.4151 -0.057958695 1.1454652 -2.5683916 1.2490503 -2230.4151 0 1836800 -2230.4151 -2230.4151 0.3010098 0.26234773 0.34610503 0.29457663 -2230.4151 0 1836900 -2230.4151 -2230.4151 0.2332274 0.27036115 0.34413013 0.08519093 -2230.4151 0 1837000 -2230.4151 -2230.4151 0.29560656 0.61916617 0.21341679 0.054236717 -2230.4151 0 1837100 -2230.4151 -2230.4151 0.24293805 0.35276026 0.24427019 0.13178371 -2230.4151 0 1837200 -2230.4151 -2230.4151 0.069189758 0.55632047 0.17197877 -0.52072996 -2230.4151 0 1837300 -2230.4151 -2230.4151 -0.10297617 -0.096955789 -0.049553931 -0.16241879 -2230.4151 0 1837400 -2230.4151 -2230.4151 0.0057783042 -0.014311708 0.055748592 -0.024101972 -2230.4151 0 1837500 -2230.4151 -2230.4151 -0.032134306 -0.074978125 -0.0036069876 -0.017817807 -2230.4151 0 1837600 -2230.4151 -2230.4151 0.0093337842 0.012375732 0.01556725 5.8371395e-05 -2230.4151 0 1837700 -2230.4151 -2230.4151 -0.00010335074 -8.0093954e-05 -0.00012440246 -0.00010555582 -2230.4151 0 1837745 -2230.4151 -2230.4151 6.476811e-07 1.4829557e-07 1.1936768e-07 1.67538e-06 -2230.4151 0 Loop time of 2.24975 on 1 procs for 1267 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 = -2230.3728944 -2230.41514185 -2230.41514185 Force two-norm initial, final = 11.794 7.83861e-09 Force max component initial, final = 10.5797 5.52348e-09 Final line search alpha, max atom move = 1 5.52348e-09 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.603 | 1.603 | 1.603 | 0.0 | 71.25 Neigh | 0.34033 | 0.34033 | 0.34033 | 0.0 | 15.13 Comm | 0.1017 | 0.1017 | 0.1017 | 0.0 | 4.52 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.02 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.06 Other | | 0.203 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 304 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837745 -2231.2182 -2231.2182 -1222.6282 1053.9777 -1353.2914 -3368.5707 -2231.2182 0 1837800 -2231.2617 -2231.2617 24.860814 147.63487 33.755558 -106.80799 -2231.2617 0 1837900 -2231.2639 -2231.2639 -34.397302 14.378536 -123.0875 5.5170595 -2231.2639 0 1838000 -2231.2641 -2231.2641 -9.7548962 3.6393624 11.97053 -44.874581 -2231.2641 0 1838100 -2231.2641 -2231.2641 -1.4480879 -3.8833207 0.76101837 -1.2219614 -2231.2641 0 1838200 -2231.2641 -2231.2641 -0.022250383 0.0041711782 -0.019512106 -0.05141022 -2231.2641 0 1838300 -2231.2641 -2231.2641 -0.063606524 0.0056538617 -0.05879902 -0.13767441 -2231.2641 0 1838400 -2231.2641 -2231.2641 -9.784661e-05 -0.00064435249 -0.0014436156 0.0017944283 -2231.2641 0 1838428 -2231.2641 -2231.2641 0.00064109898 -0.0031309582 0.00064537817 0.0044088769 -2231.2641 0 Loop time of 1.43384 on 1 procs for 683 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 = -2231.21821409 -2231.26407352 -2231.26407352 Force two-norm initial, final = 12.6734 2.07376e-05 Force max component initial, final = 11.1023 1.45319e-05 Final line search alpha, max atom move = 1 1.45319e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84476 | 0.84476 | 0.84476 | 0.0 | 58.92 Neigh | 0.41597 | 0.41597 | 0.41597 | 0.0 | 29.01 Comm | 0.06474 | 0.06474 | 0.06474 | 0.0 | 4.52 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.05 Other | | 0.1075 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 376 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838428 -2231.9832 -2231.9832 -1077.1149 1270.6616 -1509.7553 -2992.2511 -2231.9832 0 1838500 -2232.0187 -2232.0187 -55.907881 19.414439 -150.98621 -36.151878 -2232.0187 0 1838600 -2232.0199 -2232.0199 8.1005069 28.050962 -18.169678 14.420237 -2232.0199 0 1838700 -2232.02 -2232.02 -0.18794913 0.0098504695 -0.2445024 -0.32919546 -2232.02 0 1838800 -2232.02 -2232.02 -0.041326687 -2.3497585 0.90067223 1.3251062 -2232.02 0 1838900 -2232.02 -2232.02 0.68466239 0.24726268 0.82571724 0.98100726 -2232.02 0 1839000 -2232.02 -2232.02 0.76999998 1.5898623 0.95932839 -0.23919075 -2232.02 0 1839046 -2232.02 -2232.02 0.067714979 0.074414522 0.072194547 0.056535868 -2232.02 0 Loop time of 1.92005 on 1 procs for 618 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 = -2231.98319884 -2232.01998282 -2232.01998282 Force two-norm initial, final = 11.992 0.000390153 Force max component initial, final = 9.85948 0.00024509 Final line search alpha, max atom move = 1 0.00024509 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2363 | 1.2363 | 1.2363 | 0.0 | 64.39 Neigh | 0.4618 | 0.4618 | 0.4618 | 0.0 | 24.05 Comm | 0.059831 | 0.059831 | 0.059831 | 0.0 | 3.12 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.04 Other | | 0.1612 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 334 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839046 -2232.4857 -2232.4857 -692.17221 1449.0694 -1587.5964 -1937.9896 -2232.4857 0 1839100 -2232.501 -2232.501 -19.830091 -15.329177 -36.042707 -8.1183882 -2232.501 0 1839200 -2232.5018 -2232.5018 -14.139726 -12.907295 -27.331072 -2.1808098 -2232.5018 0 1839300 -2232.5018 -2232.5018 -0.25032813 1.7813732 -1.8341263 -0.69823137 -2232.5018 0 1839400 -2232.5018 -2232.5018 3.7526734 4.6946132 2.0369405 4.5264666 -2232.5018 0 1839500 -2232.5018 -2232.5018 0.14799053 0.21309179 -0.14656726 0.37744705 -2232.5018 0 1839600 -2232.5018 -2232.5018 0.031663504 0.21847993 -0.035106511 -0.088382911 -2232.5018 0 1839700 -2232.5018 -2232.5018 -0.12143156 -0.50420701 0.037931352 0.10198097 -2232.5018 0 1839800 -2232.5018 -2232.5018 0.0077648709 0.010143092 0.03079503 -0.01764351 -2232.5018 0 1839900 -2232.5018 -2232.5018 -0.0032071123 -0.0017448739 -0.0072184024 -0.00065806072 -2232.5018 0 1839976 -2232.5018 -2232.5018 -0.0099456734 -0.0064559826 -0.033224799 0.0098437611 -2232.5018 0 Loop time of 2.49936 on 1 procs for 930 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 = -2232.48572134 -2232.50184926 -2232.50184926 Force two-norm initial, final = 9.63015 0.000144667 Force max component initial, final = 6.38429 0.000109459 Final line search alpha, max atom move = 1 0.000109459 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6133 | 1.6133 | 1.6133 | 0.0 | 64.55 Neigh | 0.60239 | 0.60239 | 0.60239 | 0.0 | 24.10 Comm | 0.068815 | 0.068815 | 0.068815 | 0.0 | 2.75 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.04 Other | | 0.2136 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 320 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839976 -2232.5125 -2232.5125 1.3192423 1610.0433 -1527.9265 -78.159119 -2232.5125 0 1840000 -2232.5137 -2232.5137 17.233084 19.397396 30.759597 1.5422575 -2232.5137 0 1840100 -2232.5137 -2232.5137 -0.14170554 -0.65644742 0.47047554 -0.23914473 -2232.5137 0 1840142 -2232.5137 -2232.5137 0.0078876134 0.062705711 -0.010714968 -0.028327902 -2232.5137 0 Loop time of 0.347296 on 1 procs for 166 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 = -2232.51248978 -2232.51367965 -2232.51367965 Force two-norm initial, final = 7.31588 0.000424519 Force max component initial, final = 5.30322 0.000206495 Final line search alpha, max atom move = 1 0.000206495 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21693 | 0.21693 | 0.21693 | 0.0 | 62.46 Neigh | 0.089585 | 0.089585 | 0.089585 | 0.0 | 25.80 Comm | 0.012928 | 0.012928 | 0.012928 | 0.0 | 3.72 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.07 Other | | 0.02756 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840142 -2231.9057 -2231.9057 912.24059 1618.9931 -1335.2242 2452.9529 -2231.9057 0 1840200 -2231.9274 -2231.9274 20.95965 8.5617572 -1.4940703 55.811262 -2231.9274 0 1840300 -2231.9287 -2231.9287 2.3692568 -2.1653023 10.0604 -0.78732731 -2231.9287 0 1840400 -2231.9288 -2231.9288 -0.89580173 -0.59521689 -0.46297881 -1.6292095 -2231.9288 0 1840500 -2231.9288 -2231.9288 0.27857388 -0.0081064243 0.32918747 0.5146406 -2231.9288 0 1840600 -2231.9288 -2231.9288 0.58567812 -0.23160902 0.82441487 1.1642285 -2231.9288 0 1840700 -2231.9288 -2231.9288 0.25973646 -0.033033296 0.75691214 0.055330527 -2231.9288 0 1840800 -2231.9288 -2231.9288 -0.091486093 -0.088564157 -0.28319013 0.097296007 -2231.9288 0 1840900 -2231.9288 -2231.9288 0.20782825 0.34711165 0.23163527 0.044737828 -2231.9288 0 1840978 -2231.9288 -2231.9288 0.051938619 0.069874631 -0.006064231 0.092005457 -2231.9288 0 Loop time of 1.98653 on 1 procs for 836 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 = -2231.90565455 -2231.9287589 -2231.9287589 Force two-norm initial, final = 10.7718 0.000506037 Force max component initial, final = 8.07963 0.000303037 Final line search alpha, max atom move = 1 0.000303037 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3476 | 1.3476 | 1.3476 | 0.0 | 67.84 Neigh | 0.37292 | 0.37292 | 0.37292 | 0.0 | 18.77 Comm | 0.080474 | 0.080474 | 0.080474 | 0.0 | 4.05 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.06 Other | | 0.1842 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 310 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840978 -2230.6793 -2230.6793 1862.4352 1462.1742 -1027.0027 5152.134 -2230.6793 0 1841000 -2230.7557 -2230.7557 447.18944 -132.47452 836.83565 637.20719 -2230.7557 0 1841100 -2230.77 -2230.77 -52.3062 -145.02092 19.799148 -31.696828 -2230.77 0 1841200 -2230.772 -2230.772 7.8205381 -5.3089614 8.0430485 20.727527 -2230.772 0 1841300 -2230.7721 -2230.7721 2.2071012 3.2727486 1.031466 2.3170889 -2230.7721 0 1841400 -2230.7721 -2230.7721 -1.0292867 11.126182 -9.3360002 -4.8780421 -2230.7721 0 1841500 -2230.7721 -2230.7721 -0.75094486 -1.2002635 -1.2015145 0.14894346 -2230.7721 0 1841600 -2230.7721 -2230.7721 0.13989939 0.00027907115 0.65963464 -0.24021554 -2230.7721 0 1841700 -2230.7721 -2230.7721 0.8219085 0.4794648 2.5750899 -0.58882916 -2230.7721 0 1841800 -2230.7721 -2230.7721 0.22820679 0.19636632 0.25472841 0.23352562 -2230.7721 0 1841900 -2230.7721 -2230.7721 0.011555234 0.02940936 0.08434562 -0.079089279 -2230.7721 0 1841941 -2230.7721 -2230.7721 -4.3872446e-06 -0.0040136381 0.0024256069 0.0015748695 -2230.7721 0 Loop time of 2.33507 on 1 procs for 963 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 = -2230.67929261 -2230.77207864 -2230.77207864 Force two-norm initial, final = 18.3226 1.80699e-05 Force max component initial, final = 16.9732 1.32265e-05 Final line search alpha, max atom move = 1 1.32265e-05 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5458 | 1.5458 | 1.5458 | 0.0 | 66.20 Neigh | 0.49375 | 0.49375 | 0.49375 | 0.0 | 21.14 Comm | 0.087589 | 0.087589 | 0.087589 | 0.0 | 3.75 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.05 Other | | 0.2064 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 420 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841941 -2229.0306 -2229.0306 2607.515 1152.4701 -689.40192 7359.4768 -2229.0306 0 1842000 -2229.2006 -2229.2006 80.014185 -52.709599 151.03765 141.71451 -2229.2006 0 1842100 -2229.2068 -2229.2068 6.1220023 -11.101884 -19.8508 49.318691 -2229.2068 0 1842200 -2229.2077 -2229.2077 -3.5408822 6.3098817 -15.169096 -1.7634325 -2229.2077 0 1842300 -2229.2077 -2229.2077 -1.2918143 0.2773216 -0.7587688 -3.3939956 -2229.2077 0 1842400 -2229.2077 -2229.2077 -1.4452882 0.67078341 -3.4016961 -1.6049519 -2229.2077 0 1842500 -2229.2077 -2229.2077 -0.14330297 -0.032755887 -0.29901553 -0.098137492 -2229.2077 0 1842600 -2229.2077 -2229.2077 -0.26043116 -0.029088259 -0.42700427 -0.32520094 -2229.2077 0 1842700 -2229.2077 -2229.2077 -0.0077972885 -0.018321377 -0.020606618 0.01553613 -2229.2077 0 1842800 -2229.2077 -2229.2077 0.0027122186 0.001929902 0.0022971123 0.0039096415 -2229.2077 0 Loop time of 2.47939 on 1 procs for 859 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 = -2229.03055949 -2229.20768598 -2229.20768598 Force two-norm initial, final = 25.174 1.62711e-05 Force max component initial, final = 24.2533 1.28829e-05 Final line search alpha, max atom move = 1 1.28829e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4706 | 1.4706 | 1.4706 | 0.0 | 59.31 Neigh | 0.70649 | 0.70649 | 0.70649 | 0.0 | 28.49 Comm | 0.09866 | 0.09866 | 0.09866 | 0.0 | 3.98 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.04 Other | | 0.2024 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 350 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842800 -2227.2157 -2227.2157 3015.5317 765.18774 -407.47631 8688.8837 -2227.2157 0 1842900 -2227.4477 -2227.4477 22.104907 -1.821119 30.02612 38.109719 -2227.4477 0 1843000 -2227.4498 -2227.4498 10.10562 -7.2345973 31.035125 6.5163313 -2227.4498 0 1843100 -2227.4499 -2227.4499 2.1376483 -1.9705368 2.9592387 5.4242431 -2227.4499 0 1843200 -2227.4499 -2227.4499 15.520165 15.308891 22.636052 8.6155534 -2227.4499 0 1843300 -2227.4499 -2227.4499 0.021538167 0.086931915 -0.014957232 -0.0073601809 -2227.4499 0 1843400 -2227.4499 -2227.4499 0.020588085 -0.084943705 0.24241237 -0.095704408 -2227.4499 0 1843500 -2227.4499 -2227.4499 0.014483328 -0.080530543 0.074211161 0.049769367 -2227.4499 0 1843600 -2227.4499 -2227.4499 0.00061242592 0.0029012103 -0.00048680041 -0.00057713212 -2227.4499 0 1843700 -2227.4499 -2227.4499 7.2925166e-06 4.8090845e-06 1.3202629e-05 3.865836e-06 -2227.4499 0 1843759 -2227.4499 -2227.4499 5.1079904e-09 3.2637358e-08 -3.9757082e-08 2.2443695e-08 -2227.4499 0 Loop time of 1.97251 on 1 procs for 959 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 = -2227.21566501 -2227.44989654 -2227.44989654 Force two-norm initial, final = 29.3911 1.19198e-09 Force max component initial, final = 28.6482 3.40438e-10 Final line search alpha, max atom move = 1 3.40438e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2704 | 1.2704 | 1.2704 | 0.0 | 64.40 Neigh | 0.40956 | 0.40956 | 0.40956 | 0.0 | 20.76 Comm | 0.076356 | 0.076356 | 0.076356 | 0.0 | 3.87 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.06 Other | | 0.2149 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 Neighbor list builds = 354 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843759 -2225.4267 -2225.4267 3067.1929 334.60064 -207.16994 9074.1481 -2225.4267 0 1843800 -2225.6639 -2225.6639 112.21657 35.4059 204.85137 96.392429 -2225.6639 0 1843900 -2225.6739 -2225.6739 -219.29311 -367.87859 -226.40171 -63.599029 -2225.6739 0 1844000 -2225.6752 -2225.6752 -3.7380074 -9.5867114 3.640621 -5.2679317 -2225.6752 0 1844100 -2225.6753 -2225.6753 -25.395929 -24.079625 -12.627741 -39.480421 -2225.6753 0 1844200 -2225.6753 -2225.6753 -9.5822699 -9.4429295 -5.5896327 -13.714247 -2225.6753 0 1844300 -2225.6753 -2225.6753 -0.36291061 -1.2793966 0.42490582 -0.23424104 -2225.6753 0 1844400 -2225.6753 -2225.6753 0.049691756 0.033285175 0.10092495 0.014865146 -2225.6753 0 1844500 -2225.6753 -2225.6753 -0.022343054 0.02195615 -0.065288756 -0.023696556 -2225.6753 0 1844544 -2225.6753 -2225.6753 -0.0025484522 0.00011594805 -0.0017956602 -0.0059656443 -2225.6753 0 Loop time of 2.12619 on 1 procs for 785 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 = -2225.42674781 -2225.67533904 -2225.67533904 Force two-norm initial, final = 30.5764 3.15532e-05 Force max component initial, final = 29.9354 1.96791e-05 Final line search alpha, max atom move = 1 1.96791e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2529 | 1.2529 | 1.2529 | 0.0 | 58.93 Neigh | 0.56035 | 0.56035 | 0.56035 | 0.0 | 26.35 Comm | 0.096464 | 0.096464 | 0.096464 | 0.0 | 4.54 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.05 Other | | 0.2152 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 398 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844544 -2223.7714 -2223.7714 2928.8291 28.411113 -71.712662 8829.789 -2223.7714 0 1844600 -2223.9948 -2223.9948 41.325415 1181.1842 -659.11434 -398.09357 -2223.9948 0 1844700 -2224.0014 -2224.0014 -68.963449 -113.96588 -18.616505 -74.307966 -2224.0014 0 1844800 -2224.0021 -2224.0021 7.7231897 5.4590917 15.399631 2.3108458 -2224.0021 0 1844900 -2224.0021 -2224.0021 -0.92387595 -0.4295064 -1.5415055 -0.80061599 -2224.0021 0 1845000 -2224.0021 -2224.0021 3.2730454 0.6016961 10.878929 -1.6614892 -2224.0021 0 1845100 -2224.0021 -2224.0021 -0.50703671 -0.4764172 -0.41018708 -0.63450586 -2224.0021 0 1845200 -2224.0021 -2224.0021 0.014295954 0.036372836 0.0073169799 -0.00080195526 -2224.0021 0 1845300 -2224.0021 -2224.0021 -0.0013190283 -0.0063669924 -0.0018955001 0.0043054077 -2224.0021 0 1845400 -2224.0021 -2224.0021 0.00033365617 0.00037224272 0.00066746708 -3.8741275e-05 -2224.0021 0 1845500 -2224.0021 -2224.0021 -1.2916466e-06 -3.0259045e-06 1.0434899e-06 -1.8925251e-06 -2224.0021 0 1845590 -2224.0021 -2224.0021 -2.2914247e-08 3.7890228e-08 -2.3789126e-08 -8.2843842e-08 -2224.0021 0 Loop time of 2.53425 on 1 procs for 1046 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 = -2223.77137474 -2224.00213794 -2224.00213794 Force two-norm initial, final = 29.7239 3.12848e-10 Force max component initial, final = 29.147 2.73451e-10 Final line search alpha, max atom move = 1 2.73451e-10 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4168 | 1.4168 | 1.4168 | 0.0 | 55.91 Neigh | 0.79672 | 0.79672 | 0.79672 | 0.0 | 31.44 Comm | 0.108 | 0.108 | 0.108 | 0.0 | 4.26 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.04 Other | | 0.2113 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 440 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845590 -2222.2954 -2222.2954 2660.3635 -154.99384 -19.741577 8155.826 -2222.2954 0 1845600 -2222.4417 -2222.4417 -2046.4023 -3766.6191 -3907.1577 1534.5698 -2222.4417 0 1845700 -2222.4889 -2222.4889 -506.89874 -488.60392 -410.74302 -621.34928 -2222.4889 0 1845800 -2222.4905 -2222.4905 -23.326313 -42.931257 -6.8942783 -20.153403 -2222.4905 0 1845900 -2222.4906 -2222.4906 8.6906817 12.700558 1.8691591 11.502328 -2222.4906 0 1846000 -2222.4906 -2222.4906 0.88396655 4.1069402 2.6656744 -4.120715 -2222.4906 0 1846100 -2222.4906 -2222.4906 -1.3979076 -2.5384384 -0.55595603 -1.0993283 -2222.4906 0 1846200 -2222.4906 -2222.4906 0.097319415 0.011377727 0.1212745 0.15930602 -2222.4906 0 1846300 -2222.4906 -2222.4906 0.021210249 0.046942931 -0.0035973081 0.020285126 -2222.4906 0 1846400 -2222.4906 -2222.4906 0.0057508243 0.0087034489 -0.00015219519 0.0087012193 -2222.4906 0 1846500 -2222.4906 -2222.4906 0.00082862807 0.0017244137 -0.00034612471 0.0011075953 -2222.4906 0 1846600 -2222.4906 -2222.4906 6.8564642e-05 0.00011481296 0.00010293743 -1.2056472e-05 -2222.4906 0 1846700 -2222.4906 -2222.4906 7.3274526e-06 -2.2453252e-05 4.9764589e-05 -5.3289788e-06 -2222.4906 0 1846800 -2222.4906 -2222.4906 1.409213e-07 1.2047445e-07 1.1990925e-07 1.8238021e-07 -2222.4906 0 1846830 -2222.4906 -2222.4906 4.6163044e-08 7.4669706e-08 6.2101472e-08 1.7179543e-09 -2222.4906 0 Loop time of 2.38741 on 1 procs for 1240 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.29535677 -2222.49064695 -2222.49064695 Force two-norm initial, final = 27.4593 3.56682e-10 Force max component initial, final = 26.9384 2.46795e-10 Final line search alpha, max atom move = 1 2.46795e-10 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6021 | 1.6021 | 1.6021 | 0.0 | 67.11 Neigh | 0.46811 | 0.46811 | 0.46811 | 0.0 | 19.61 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 4.61 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.0014606 | 0.0014606 | 0.0014606 | 0.0 | 0.06 Other | | 0.2053 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 428 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846830 -2221.0127 -2221.0127 2378.2878 -236.36286 33.526376 7337.6999 -2221.0127 0 1846900 -2221.1651 -2221.1651 -129.91766 -257.87138 7.4229855 -139.30458 -2221.1651 0 1847000 -2221.1689 -2221.1689 -0.18628897 -5.0824451 -0.17098645 4.6945647 -2221.1689 0 1847100 -2221.169 -2221.169 -3.7547914 -6.5183805 -5.2897597 0.54376612 -2221.169 0 1847200 -2221.169 -2221.169 -0.98549778 -5.3399452 0.67430642 1.7091454 -2221.169 0 1847300 -2221.169 -2221.169 -0.99969804 0.0018354121 -2.8575432 -0.14338629 -2221.169 0 1847400 -2221.169 -2221.169 0.0097131492 0.013492181 0.023867854 -0.0082205881 -2221.169 0 1847500 -2221.169 -2221.169 -0.0098984425 -0.024756047 0.0059533383 -0.010892619 -2221.169 0 1847558 -2221.169 -2221.169 -3.1876841e-06 -7.9319166e-05 -1.3240736e-05 8.2996849e-05 -2221.169 0 Loop time of 1.67636 on 1 procs for 728 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 = -2221.01270158 -2221.16898785 -2221.16898785 Force two-norm initial, final = 24.7057 1.81405e-06 Force max component initial, final = 24.25 3.62848e-07 Final line search alpha, max atom move = 1 3.62848e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0042 | 1.0042 | 1.0042 | 0.0 | 59.90 Neigh | 0.45439 | 0.45439 | 0.45439 | 0.0 | 27.11 Comm | 0.073676 | 0.073676 | 0.073676 | 0.0 | 4.39 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.06 Other | | 0.143 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48295 ave 48295 max 48295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48295 Ave neighs/atom = 416.336 Neighbor list builds = 390 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847558 -2219.926 -2219.926 1994.6687 -334.79888 45.269307 6273.5357 -2219.926 0 1847600 -2220.0378 -2220.0378 -2.339051 17.358415 28.928268 -53.303835 -2220.0378 0 1847700 -2220.0422 -2220.0422 10.493814 5.4824794 16.577267 9.4216944 -2220.0422 0 1847800 -2220.0424 -2220.0424 -11.296408 -11.955683 -16.394159 -5.5393815 -2220.0424 0 1847900 -2220.0424 -2220.0424 -0.61961209 -0.77945915 -0.56101074 -0.51836637 -2220.0424 0 1848000 -2220.0424 -2220.0424 0.15624037 1.6008217 -1.5252365 0.39313596 -2220.0424 0 1848100 -2220.0424 -2220.0424 -0.99916727 -2.9547608 0.39370327 -0.4364443 -2220.0424 0 1848116 -2220.0424 -2220.0424 0.027311885 0.094188321 -0.21802237 0.20576971 -2220.0424 0 Loop time of 1.97851 on 1 procs for 558 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 = -2219.92604678 -2220.04238703 -2220.04238703 Force two-norm initial, final = 21.1494 0.00124206 Force max component initial, final = 20.7441 0.00072121 Final line search alpha, max atom move = 1 0.00072121 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2056 | 1.2056 | 1.2056 | 0.0 | 60.94 Neigh | 0.53677 | 0.53677 | 0.53677 | 0.0 | 27.13 Comm | 0.082384 | 0.082384 | 0.082384 | 0.0 | 4.16 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.04 Other | | 0.1528 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 334 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848116 -2219.0231 -2219.0231 1633.6399 -371.41339 26.01186 5246.3211 -2219.0231 0 1848200 -2219.1042 -2219.1042 -141.23199 -31.354752 -179.71899 -212.62223 -2219.1042 0 1848300 -2219.1053 -2219.1053 -12.909837 -2.2126033 24.336327 -60.853234 -2219.1053 0 1848400 -2219.1054 -2219.1054 -4.1220834 10.010108 -21.593485 -0.78287349 -2219.1054 0 1848500 -2219.1054 -2219.1054 -0.77238981 0.93568765 -1.0421082 -2.2107489 -2219.1054 0 1848600 -2219.1054 -2219.1054 0.9997543 0.70452295 1.3485763 0.94616367 -2219.1054 0 1848700 -2219.1054 -2219.1054 -0.66069317 -1.0446464 -0.58971783 -0.34771525 -2219.1054 0 1848800 -2219.1054 -2219.1054 0.023361107 0.028403746 0.018637268 0.023042305 -2219.1054 0 1848900 -2219.1054 -2219.1054 -0.00096075004 -0.0033031852 0.0015053026 -0.0010843676 -2219.1054 0 1849000 -2219.1054 -2219.1054 -0.00017538857 -0.00013797079 -0.00016751792 -0.00022067699 -2219.1054 0 1849067 -2219.1054 -2219.1054 1.9646802e-05 3.09537e-05 4.154243e-05 -1.3555723e-05 -2219.1054 0 Loop time of 1.69351 on 1 procs for 951 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 = -2219.02312114 -2219.10542548 -2219.10542548 Force two-norm initial, final = 17.7069 1.77924e-07 Force max component initial, final = 17.3555 1.37476e-07 Final line search alpha, max atom move = 1 1.37476e-07 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0914 | 1.0914 | 1.0914 | 0.0 | 64.45 Neigh | 0.39303 | 0.39303 | 0.39303 | 0.0 | 23.21 Comm | 0.070512 | 0.070512 | 0.070512 | 0.0 | 4.16 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.06 Other | | 0.1373 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 406 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849067 -2218.2957 -2218.2957 1334.9902 -310.78738 53.613874 4262.144 -2218.2957 0 1849100 -2218.3468 -2218.3468 169.3059 -833.01977 155.38242 1185.5551 -2218.3468 0 1849200 -2218.3502 -2218.3502 -138.09174 -118.45043 -538.47542 242.65062 -2218.3502 0 1849300 -2218.3505 -2218.3505 -0.88974484 0.10296373 -0.86771149 -1.9044868 -2218.3505 0 1849400 -2218.3505 -2218.3505 0.53426488 -2.2918575 2.3348504 1.5598017 -2218.3505 0 1849500 -2218.3505 -2218.3505 0.55051244 1.4804749 -3.1193738 3.2904361 -2218.3505 0 1849600 -2218.3505 -2218.3505 -0.11157322 -0.1677672 0.0031484707 -0.17010093 -2218.3505 0 1849700 -2218.3505 -2218.3505 -0.014153423 0.048450041 0.016967925 -0.10787824 -2218.3505 0 1849800 -2218.3505 -2218.3505 0.0020556635 0.023147111 9.124865e-06 -0.016989245 -2218.3505 0 1849900 -2218.3505 -2218.3505 0.0059106584 0.0065249363 0.0038707186 0.0073363203 -2218.3505 0 1850000 -2218.3505 -2218.3505 5.0182997e-05 0.0005914785 0.00011756004 -0.00055848955 -2218.3505 0 1850100 -2218.3505 -2218.3505 0.00037733358 0.00069926118 0.00017261545 0.00026012412 -2218.3505 0 1850128 -2218.3505 -2218.3505 1.140981e-05 1.120462e-05 1.0975403e-05 1.2049408e-05 -2218.3505 0 Loop time of 2.21311 on 1 procs for 1061 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 = -2218.29565639 -2218.35048673 -2218.35048673 Force two-norm initial, final = 14.3881 1.10577e-07 Force max component initial, final = 14.1053 3.98769e-08 Final line search alpha, max atom move = 1 3.98769e-08 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5998 | 1.5998 | 1.5998 | 0.0 | 72.29 Neigh | 0.34893 | 0.34893 | 0.34893 | 0.0 | 15.77 Comm | 0.078637 | 0.078637 | 0.078637 | 0.0 | 3.55 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.06 Other | | 0.1842 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 326 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850128 -2217.7352 -2217.7352 992.18354 -311.93871 32.483267 3256.0061 -2217.7352 0 1850200 -2217.7671 -2217.7671 46.19076 52.883401 -7.7172346 93.406112 -2217.7671 0 1850300 -2217.768 -2217.768 7.9696456 11.532793 31.393593 -19.01745 -2217.768 0 1850400 -2217.7681 -2217.7681 3.0679629 3.3639121 -1.436646 7.2766225 -2217.7681 0 1850500 -2217.7681 -2217.7681 0.72574543 0.63219964 1.5386818 0.006354841 -2217.7681 0 1850600 -2217.7681 -2217.7681 -3.6402293 0.27793249 -4.6270168 -6.5716035 -2217.7681 0 1850700 -2217.7681 -2217.7681 -0.005196589 0.072057663 -0.079074641 -0.008572789 -2217.7681 0 1850800 -2217.7681 -2217.7681 0.002300056 0.0037333359 0.0023792354 0.00078759671 -2217.7681 0 1850833 -2217.7681 -2217.7681 -5.0910843e-06 -0.00029137662 9.9970924e-05 0.00017613245 -2217.7681 0 Loop time of 1.60166 on 1 procs for 705 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 = -2217.73523388 -2217.76807012 -2217.76807012 Force two-norm initial, final = 11.0154 2.10011e-06 Force max component initial, final = 10.7791 9.64881e-07 Final line search alpha, max atom move = 1 9.64881e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99454 | 0.99454 | 0.99454 | 0.0 | 62.09 Neigh | 0.40202 | 0.40202 | 0.40202 | 0.0 | 25.10 Comm | 0.06788 | 0.06788 | 0.06788 | 0.0 | 4.24 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.06 Other | | 0.1361 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 328 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850833 -2217.3338 -2217.3338 719.87963 -207.51709 23.493416 2343.6626 -2217.3338 0 1850900 -2217.3506 -2217.3506 28.691513 80.196576 28.690479 -22.812516 -2217.3506 0 1851000 -2217.351 -2217.351 3.6000539 9.0741227 0.66839359 1.0576455 -2217.351 0 1851100 -2217.351 -2217.351 -1.1496045 -0.084987311 -2.1789012 -1.184925 -2217.351 0 1851200 -2217.351 -2217.351 -0.61328847 -1.0030259 0.038372144 -0.87521162 -2217.351 0 1851300 -2217.351 -2217.351 -2.8719132 -2.1155311 -1.527326 -4.9728825 -2217.351 0 1851400 -2217.351 -2217.351 0.0027498112 0.083100933 -0.065933139 -0.0089183607 -2217.351 0 1851500 -2217.351 -2217.351 -1.8278881e-05 0.0034851981 0.00011565938 -0.0036556941 -2217.351 0 1851600 -2217.351 -2217.351 -1.4426981e-05 -1.3924076e-05 -2.0587201e-05 -8.7696647e-06 -2217.351 0 1851672 -2217.351 -2217.351 -2.0278786e-07 -1.5931901e-07 -3.5726784e-07 -9.1776721e-08 -2217.351 0 Loop time of 1.71415 on 1 procs for 839 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.33382024 -2217.35101434 -2217.35101434 Force two-norm initial, final = 7.92267 1.4922e-09 Force max component initial, final = 7.76074 1.18325e-09 Final line search alpha, max atom move = 1 1.18325e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1719 | 1.1719 | 1.1719 | 0.0 | 68.37 Neigh | 0.28356 | 0.28356 | 0.28356 | 0.0 | 16.54 Comm | 0.068865 | 0.068865 | 0.068865 | 0.0 | 4.02 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.06 Other | | 0.1885 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 244 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851672 -2217.086 -2217.086 439.73376 -132.0289 5.6481569 1445.582 -2217.086 0 1851700 -2217.0918 -2217.0918 47.988149 45.9985 326.41281 -228.44687 -2217.0918 0 1851800 -2217.0926 -2217.0926 4.1578987 2.9495729 8.4820768 1.0420464 -2217.0926 0 1851900 -2217.0926 -2217.0926 -3.7075456 -1.8092549 -6.7484725 -2.5649094 -2217.0926 0 1852000 -2217.0926 -2217.0926 0.29730256 0.61611684 0.40479547 -0.12900462 -2217.0926 0 1852100 -2217.0926 -2217.0926 -0.066237087 -0.24659897 0.39348446 -0.34559676 -2217.0926 0 1852200 -2217.0926 -2217.0926 -0.049075431 -0.41202722 0.1110721 0.15372883 -2217.0926 0 1852300 -2217.0926 -2217.0926 -0.043756934 -0.0069433595 0.017195281 -0.14152272 -2217.0926 0 1852400 -2217.0926 -2217.0926 -0.05679957 -0.14322497 -0.41457847 0.38740473 -2217.0926 0 1852500 -2217.0926 -2217.0926 -0.0079971517 -0.0034348351 -0.05149736 0.03094074 -2217.0926 0 1852581 -2217.0926 -2217.0926 0.01650031 0.0082306188 0.02257164 0.018698671 -2217.0926 0 Loop time of 1.85166 on 1 procs for 909 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 = -2217.08601106 -2217.09261403 -2217.09261403 Force two-norm initial, final = 4.88752 0.000110956 Force max component initial, final = 4.78777 7.47653e-05 Final line search alpha, max atom move = 1 7.47653e-05 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3119 | 1.3119 | 1.3119 | 0.0 | 70.85 Neigh | 0.29902 | 0.29902 | 0.29902 | 0.0 | 16.15 Comm | 0.071017 | 0.071017 | 0.071017 | 0.0 | 3.84 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.06 Other | | 0.1683 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 238 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852581 -2216.9883 -2216.9883 170.85684 -42.007375 -2.3446264 556.92253 -2216.9883 0 1852600 -2216.9892 -2216.9892 -8.7017001 -16.354643 -0.90584184 -8.8446149 -2216.9892 0 1852700 -2216.9894 -2216.9894 1.7863159 -1.099628 -2.6297424 9.0883179 -2216.9894 0 1852800 -2216.9894 -2216.9894 -0.65793626 -1.8341572 -0.047872481 -0.091779101 -2216.9894 0 1852900 -2216.9894 -2216.9894 0.072647756 -0.01786706 -0.03675535 0.27256568 -2216.9894 0 1853000 -2216.9894 -2216.9894 -0.046794315 -0.29089638 -0.096554952 0.24706839 -2216.9894 0 1853100 -2216.9894 -2216.9894 0.019254949 -0.033716519 -0.072402074 0.16388344 -2216.9894 0 1853131 -2216.9894 -2216.9894 0.0014438766 0.0012296383 -5.7811834e-05 0.0031598034 -2216.9894 0 Loop time of 1.10947 on 1 procs for 550 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 = -2216.98834996 -2216.98938989 -2216.98938989 Force two-norm initial, final = 1.88243 2.05838e-05 Force max component initial, final = 1.84475 1.04665e-05 Final line search alpha, max atom move = 1 1.04665e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77112 | 0.77112 | 0.77112 | 0.0 | 69.50 Neigh | 0.19482 | 0.19482 | 0.19482 | 0.0 | 17.56 Comm | 0.03931 | 0.03931 | 0.03931 | 0.0 | 3.54 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.06 Other | | 0.1034 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 158 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853131 -2217.0397 -2217.0397 -62.189798 54.959818 -0.63256456 -240.89665 -2217.0397 0 1853200 -2217.0399 -2217.0399 -0.7934999 -1.9273411 -2.2496542 1.7964956 -2217.0399 0 1853300 -2217.0399 -2217.0399 -0.5188606 -1.3724243 1.2356848 -1.4198422 -2217.0399 0 1853400 -2217.0399 -2217.0399 -0.10138207 -0.10758101 0.031608093 -0.2281733 -2217.0399 0 1853500 -2217.0399 -2217.0399 0.062414017 0.32254874 -0.90535338 0.7700467 -2217.0399 0 1853600 -2217.0399 -2217.0399 0.0066966892 0.022504321 -0.069244655 0.066830402 -2217.0399 0 1853623 -2217.0399 -2217.0399 -0.052159848 0.084118445 -0.090821185 -0.1497768 -2217.0399 0 Loop time of 1.42621 on 1 procs for 492 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.03965931 -2217.03988005 -2217.03988005 Force two-norm initial, final = 0.834421 0.000644614 Force max component initial, final = 0.797982 0.000496144 Final line search alpha, max atom move = 1 0.000496144 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0171 | 1.0171 | 1.0171 | 0.0 | 71.32 Neigh | 0.22678 | 0.22678 | 0.22678 | 0.0 | 15.90 Comm | 0.06543 | 0.06543 | 0.06543 | 0.0 | 4.59 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.04 Other | | 0.1162 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853623 -2217.2399 -2217.2399 -337.77841 83.749993 -0.60241707 -1096.4828 -2217.2399 0 1853700 -2217.2438 -2217.2438 51.990792 31.625448 60.965726 63.381203 -2217.2438 0 1853800 -2217.2439 -2217.2439 1.4875232 -0.27252807 -1.174128 5.9092257 -2217.2439 0 1853900 -2217.2439 -2217.2439 -0.0034209212 2.3731052 -1.7062355 -0.67713243 -2217.2439 0 1854000 -2217.2439 -2217.2439 -0.2254358 -0.13008267 -0.24051828 -0.30570646 -2217.2439 0 1854100 -2217.2439 -2217.2439 -0.21914219 -0.75237222 -0.19275193 0.28769759 -2217.2439 0 1854200 -2217.2439 -2217.2439 0.041686786 0.076291653 0.04330237 0.0054663354 -2217.2439 0 1854300 -2217.2439 -2217.2439 -0.19235519 -0.39222471 -0.28942954 0.10458868 -2217.2439 0 1854400 -2217.2439 -2217.2439 -0.023963926 -0.015728673 -0.0066565351 -0.04950657 -2217.2439 0 1854405 -2217.2439 -2217.2439 0.001041991 0.053209687 -0.052076768 0.0019930543 -2217.2439 0 Loop time of 1.65953 on 1 procs for 782 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 = -2217.23990835 -2217.24391053 -2217.24391053 Force two-norm initial, final = 3.70279 0.000269179 Force max component initial, final = 3.63209 0.000176239 Final line search alpha, max atom move = 1 0.000176239 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1629 | 1.1629 | 1.1629 | 0.0 | 70.07 Neigh | 0.28756 | 0.28756 | 0.28756 | 0.0 | 17.33 Comm | 0.059013 | 0.059013 | 0.059013 | 0.0 | 3.56 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.05 Other | | 0.149 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 266 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854405 -2217.5918 -2217.5918 -587.83898 164.13107 -24.505193 -1903.1428 -2217.5918 0 1854500 -2217.6039 -2217.6039 3.9890215 -57.980442 19.618456 50.32905 -2217.6039 0 1854600 -2217.6041 -2217.6041 -1.8712757 4.5849428 -3.4271402 -6.7716297 -2217.6041 0 1854700 -2217.6041 -2217.6041 -3.6518 1.6774825 -3.5253168 -9.1075656 -2217.6041 0 1854800 -2217.6041 -2217.6041 0.8496102 0.97101323 0.25132188 1.3264955 -2217.6041 0 1854900 -2217.6041 -2217.6041 -0.96988023 -2.1661133 -0.46029903 -0.28322836 -2217.6041 0 1855000 -2217.6041 -2217.6041 -0.2748488 -0.47506505 -0.28985658 -0.05962478 -2217.6041 0 1855061 -2217.6041 -2217.6041 0.068495529 0.15803758 -0.046754827 0.094203829 -2217.6041 0 Loop time of 1.84097 on 1 procs for 656 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 = -2217.59182895 -2217.604138 -2217.604138 Force two-norm initial, final = 6.43235 0.000681455 Force max component initial, final = 6.30355 0.000523356 Final line search alpha, max atom move = 1 0.000523356 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0853 | 1.0853 | 1.0853 | 0.0 | 58.95 Neigh | 0.53586 | 0.53586 | 0.53586 | 0.0 | 29.11 Comm | 0.094606 | 0.094606 | 0.094606 | 0.0 | 5.14 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.04 Other | | 0.1243 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 408 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855061 -2218.1011 -2218.1011 -837.00253 223.65783 -37.505466 -2697.16 -2218.1011 0 1855100 -2218.1244 -2218.1244 -18.736376 254.39681 43.23347 -353.83941 -2218.1244 0 1855200 -2218.1263 -2218.1263 2.4104989 3.2157987 5.4099551 -1.3942572 -2218.1263 0 1855300 -2218.1264 -2218.1264 -0.28712324 -1.3978479 -0.67471105 1.2111892 -2218.1264 0 1855400 -2218.1264 -2218.1264 -0.47278508 -0.17914892 -0.19804888 -1.0411574 -2218.1264 0 1855500 -2218.1264 -2218.1264 -0.094125581 -1.4790311 0.53317242 0.66348191 -2218.1264 0 1855600 -2218.1264 -2218.1264 0.028952411 0.05586556 -0.0015980157 0.03258969 -2218.1264 0 1855624 -2218.1264 -2218.1264 0.036285113 0.010775474 0.057272015 0.040807849 -2218.1264 0 Loop time of 2.11021 on 1 procs for 563 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 = -2218.10114659 -2218.12638066 -2218.12638066 Force two-norm initial, final = 9.11339 0.000300553 Force max component initial, final = 8.932 0.000189624 Final line search alpha, max atom move = 1 0.000189624 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2082 | 1.2082 | 1.2082 | 0.0 | 57.26 Neigh | 0.60063 | 0.60063 | 0.60063 | 0.0 | 28.46 Comm | 0.11357 | 0.11357 | 0.11357 | 0.0 | 5.38 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.03 Other | | 0.1869 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 322 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855624 -2218.7759 -2218.7759 -1070.8625 275.73422 -32.02606 -3456.2956 -2218.7759 0 1855700 -2218.8171 -2218.8171 -81.831351 -145.92721 -17.166541 -82.400299 -2218.8171 0 1855800 -2218.8185 -2218.8185 15.811509 67.556371 10.931702 -31.053548 -2218.8185 0 1855900 -2218.8186 -2218.8186 6.2397205 6.5985679 5.4133256 6.7072679 -2218.8186 0 1856000 -2218.8186 -2218.8186 -0.17525787 -0.23311074 -0.12458979 -0.16807309 -2218.8186 0 1856100 -2218.8186 -2218.8186 -4.062718 -4.8465972 0.78300673 -8.1245635 -2218.8186 0 1856200 -2218.8186 -2218.8186 -0.13339485 -0.39464867 -0.04822093 0.042685051 -2218.8186 0 1856206 -2218.8186 -2218.8186 -0.039727087 -0.050423475 -0.039842543 -0.028915243 -2218.8186 0 Loop time of 1.69586 on 1 procs for 582 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 = -2218.77591662 -2218.81860961 -2218.81860961 Force two-norm initial, final = 11.6767 0.000538 Force max component initial, final = 11.4433 0.00016689 Final line search alpha, max atom move = 1 0.00016689 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97883 | 0.97883 | 0.97883 | 0.0 | 57.72 Neigh | 0.47296 | 0.47296 | 0.47296 | 0.0 | 27.89 Comm | 0.091024 | 0.091024 | 0.091024 | 0.0 | 5.37 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.017257 | 0.017257 | 0.017257 | 0.0 | 1.02 Other | | 0.1356 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 318 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856206 -2219.6239 -2219.6239 -1343.4221 272.18698 -51.919686 -4250.5335 -2219.6239 0 1856300 -2219.6875 -2219.6875 17.240842 -89.247585 240.63114 -99.661032 -2219.6875 0 1856400 -2219.6892 -2219.6892 17.36341 14.398924 21.652175 16.039132 -2219.6892 0 1856500 -2219.6893 -2219.6893 3.0707927 1.2872398 5.7588026 2.1663359 -2219.6893 0 1856600 -2219.6893 -2219.6893 1.7527928 -2.8311298 6.0986454 1.9908629 -2219.6893 0 1856700 -2219.6893 -2219.6893 1.3298865 3.7442496 2.7065029 -2.461093 -2219.6893 0 1856800 -2219.6893 -2219.6893 -0.037675511 -0.19511101 0.15230622 -0.070221748 -2219.6893 0 1856900 -2219.6893 -2219.6893 -0.59078436 -0.52131889 -0.36604667 -0.88498751 -2219.6893 0 1857000 -2219.6893 -2219.6893 0.031204323 -0.037645389 0.18503492 -0.053776558 -2219.6893 0 1857025 -2219.6893 -2219.6893 0.012973363 0.02129001 0.012905111 0.0047249681 -2219.6893 0 Loop time of 2.32571 on 1 procs for 819 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 = -2219.62388028 -2219.68929007 -2219.68929007 Force two-norm initial, final = 14.341 8.86357e-05 Force max component initial, final = 14.0687 7.04379e-05 Final line search alpha, max atom move = 1 7.04379e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4522 | 1.4522 | 1.4522 | 0.0 | 62.44 Neigh | 0.59978 | 0.59978 | 0.59978 | 0.0 | 25.79 Comm | 0.10149 | 0.10149 | 0.10149 | 0.0 | 4.36 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.04 Other | | 0.1712 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48119 ave 48119 max 48119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48119 Ave neighs/atom = 414.819 Neighbor list builds = 489 Dangerous builds = 356 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857025 -2220.6541 -2220.6541 -1599.4925 272.62835 -65.996566 -5005.1093 -2220.6541 0 1857100 -2220.7446 -2220.7446 -41.320052 -450.76779 184.97013 141.83751 -2220.7446 0 1857200 -2220.7467 -2220.7467 -1.0311241 -12.124645 9.2977688 -0.26649646 -2220.7467 0 1857300 -2220.7468 -2220.7468 0.14991005 2.6714022 -2.4068794 0.1852073 -2220.7468 0 1857400 -2220.7468 -2220.7468 -0.71814621 -0.63985202 -0.70631756 -0.80826906 -2220.7468 0 1857500 -2220.7468 -2220.7468 0.047876118 0.38697232 -0.88341289 0.64006892 -2220.7468 0 1857600 -2220.7468 -2220.7468 -0.0049701802 -0.032131617 0.0084149984 0.0088060774 -2220.7468 0 1857700 -2220.7468 -2220.7468 -0.034528574 -0.053638605 -0.015356908 -0.034590209 -2220.7468 0 1857800 -2220.7468 -2220.7468 -3.5349849e-05 -0.0010244106 0.00026354979 0.00065481126 -2220.7468 0 1857805 -2220.7468 -2220.7468 0.0051379185 -0.016170001 0.022330392 0.0092533643 -2220.7468 0 Loop time of 2.46237 on 1 procs for 780 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 = -2220.65414349 -2220.74679991 -2220.74679991 Force two-norm initial, final = 16.8762 9.64839e-05 Force max component initial, final = 16.56 7.38538e-05 Final line search alpha, max atom move = 1 7.38538e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4456 | 1.4456 | 1.4456 | 0.0 | 58.71 Neigh | 0.67445 | 0.67445 | 0.67445 | 0.0 | 27.39 Comm | 0.1076 | 0.1076 | 0.1076 | 0.0 | 4.37 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.04 Other | | 0.2337 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 333 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857805 -2221.8735 -2221.8735 -1835.0398 236.27802 -33.687042 -5707.7104 -2221.8735 0 1857900 -2221.9938 -2221.9938 9.1311196 -7.6138393 -8.8431583 43.850357 -2221.9938 0 1858000 -2221.9968 -2221.9968 -55.321104 -168.77133 67.972173 -65.164159 -2221.9968 0 1858100 -2221.997 -2221.997 -6.9107403 -20.162555 -1.4222222 0.85255634 -2221.997 0 1858200 -2221.997 -2221.997 -1.9374845 -15.371948 4.4730695 5.0864252 -2221.997 0 1858300 -2221.997 -2221.997 -0.30162675 -0.98293518 -0.15652352 0.23457846 -2221.997 0 1858400 -2221.997 -2221.997 0.21730598 0.15778495 0.38338613 0.11074686 -2221.997 0 1858474 -2221.997 -2221.997 -0.032635402 -0.031152509 -0.036114379 -0.030639317 -2221.997 0 Loop time of 2.16548 on 1 procs for 669 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 = -2221.87351989 -2221.99704703 -2221.99704703 Force two-norm initial, final = 19.2319 0.000272658 Force max component initial, final = 18.8763 0.000119383 Final line search alpha, max atom move = 1 0.000119383 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1894 | 1.1894 | 1.1894 | 0.0 | 54.93 Neigh | 0.70016 | 0.70016 | 0.70016 | 0.0 | 32.33 Comm | 0.10808 | 0.10808 | 0.10808 | 0.0 | 4.99 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.03 Other | | 0.1669 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 518 Dangerous builds = 379 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858474 -2223.2833 -2223.2833 -2084.398 148.70089 -0.88281624 -6401.0119 -2223.2833 0 1858500 -2223.4253 -2223.4253 160.08673 360.49707 -20.063535 139.82664 -2223.4253 0 1858600 -2223.4399 -2223.4399 -18.195764 -10.036444 -20.597241 -23.953607 -2223.4399 0 1858700 -2223.4404 -2223.4404 19.915797 49.137065 -26.919644 37.529969 -2223.4404 0 1858800 -2223.4404 -2223.4404 -1.9215823 -0.36656655 -1.7791127 -3.6190678 -2223.4404 0 1858900 -2223.4404 -2223.4404 0.13706674 2.65689 1.1520428 -3.3977326 -2223.4404 0 1859000 -2223.4404 -2223.4404 -0.011541692 -0.00042738023 0.009757281 -0.043954977 -2223.4404 0 1859033 -2223.4404 -2223.4404 0.075484494 0.51220504 -0.14655388 -0.13919767 -2223.4404 0 Loop time of 1.54557 on 1 procs for 559 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.28329383 -2223.4404125 -2223.4404125 Force two-norm initial, final = 21.5479 0.00182349 Force max component initial, final = 21.1585 0.001692 Final line search alpha, max atom move = 1 0.001692 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92793 | 0.92793 | 0.92793 | 0.0 | 60.04 Neigh | 0.43004 | 0.43004 | 0.43004 | 0.0 | 27.82 Comm | 0.068695 | 0.068695 | 0.068695 | 0.0 | 4.44 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.04 Other | | 0.1181 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 394 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859033 -2224.8705 -2224.8705 -2268.5138 17.910664 34.55009 -6858.0021 -2224.8705 0 1859100 -2225.0524 -2225.0524 -14.719086 61.599204 -53.741572 -52.01489 -2225.0524 0 1859200 -2225.0575 -2225.0575 5.7043185 -3.9624694 11.701154 9.3742714 -2225.0575 0 1859300 -2225.0576 -2225.0576 1.0181233 -4.2127258 -5.8829562 13.150052 -2225.0576 0 1859400 -2225.0576 -2225.0576 -1.2267111 -1.5111519 -1.414062 -0.75491957 -2225.0576 0 1859500 -2225.0577 -2225.0577 0.33395664 -2.5743692 -0.21331743 3.7895565 -2225.0577 0 1859600 -2225.0577 -2225.0577 0.19051298 -0.55155712 -0.30182782 1.4249239 -2225.0577 0 1859700 -2225.0577 -2225.0577 -0.56587779 -1.0923481 0.07873417 -0.68401939 -2225.0577 0 1859800 -2225.0577 -2225.0577 0.16483904 0.29989549 -0.0084336781 0.20305532 -2225.0577 0 1859887 -2225.0577 -2225.0577 0.065202755 0.011034071 0.10957981 0.074994387 -2225.0577 0 Loop time of 2.83584 on 1 procs for 854 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 = -2224.8704976 -2225.05765531 -2225.05765531 Force two-norm initial, final = 23.0866 0.000472924 Force max component initial, final = 22.6565 0.000361821 Final line search alpha, max atom move = 1 0.000361821 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8584 | 1.8584 | 1.8584 | 0.0 | 65.53 Neigh | 0.6448 | 0.6448 | 0.6448 | 0.0 | 22.74 Comm | 0.10788 | 0.10788 | 0.10788 | 0.0 | 3.80 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.013165 | 0.013165 | 0.013165 | 0.0 | 0.46 Other | | 0.2114 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48303 ave 48303 max 48303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48303 Ave neighs/atom = 416.405 Neighbor list builds = 460 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859887 -2226.5935 -2226.5935 -2414.495 -183.68513 123.48893 -7183.2888 -2226.5935 0 1859900 -2226.7626 -2226.7626 -1499.8893 -1767.6459 62.34269 -2794.3646 -2226.7626 0 1860000 -2226.7975 -2226.7975 -43.393029 270.85751 -165.62356 -235.41304 -2226.7975 0 1860100 -2226.8017 -2226.8017 3.88142 -0.41867901 2.6627022 9.4002369 -2226.8017 0 1860200 -2226.8018 -2226.8018 -2.4510279 -2.0536379 5.8673264 -11.166772 -2226.8018 0 1860300 -2226.8019 -2226.8019 0.6741928 -0.062387527 1.403625 0.68134092 -2226.8019 0 1860400 -2226.8019 -2226.8019 1.581282 1.0642899 0.39103466 3.2885213 -2226.8019 0 1860500 -2226.8019 -2226.8019 0.36874965 -0.38187311 0.52448551 0.96363655 -2226.8019 0 1860600 -2226.8019 -2226.8019 0.032384678 0.035318229 0.022996324 0.038839482 -2226.8019 0 1860700 -2226.8019 -2226.8019 -0.0048770902 -0.0024609773 -0.002846817 -0.0093234765 -2226.8019 0 1860717 -2226.8019 -2226.8019 0.00079945345 -1.0552811e-05 0.005991339 -0.0035824258 -2226.8019 0 Loop time of 2.00712 on 1 procs for 830 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 = -2226.59353711 -2226.8018984 -2226.8018984 Force two-norm initial, final = 24.1875 2.87763e-05 Force max component initial, final = 23.7169 1.97705e-05 Final line search alpha, max atom move = 1 1.97705e-05 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1434 | 1.1434 | 1.1434 | 0.0 | 56.97 Neigh | 0.61425 | 0.61425 | 0.61425 | 0.0 | 30.60 Comm | 0.10887 | 0.10887 | 0.10887 | 0.0 | 5.42 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.04 Other | | 0.1395 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48346 ave 48346 max 48346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48346 Ave neighs/atom = 416.776 Neighbor list builds = 505 Dangerous builds = 358 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860717 -2228.3696 -2228.3696 -2416.2598 -467.90799 268.13968 -7049.011 -2228.3696 0 1860800 -2228.5697 -2228.5697 -101.96158 2.5541047 73.600687 -382.03954 -2228.5697 0 1860900 -2228.5761 -2228.5761 -5.6161992 13.606339 54.033328 -84.488265 -2228.5761 0 1861000 -2228.5765 -2228.5765 18.616466 25.164141 48.706905 -18.021649 -2228.5765 0 1861100 -2228.5765 -2228.5765 6.8278518 -6.0524926 10.049183 16.486864 -2228.5765 0 1861200 -2228.5765 -2228.5765 -0.011107962 -0.026710581 0.088735294 -0.0953486 -2228.5765 0 1861300 -2228.5765 -2228.5765 -0.84929258 -1.4397125 -0.54362463 -0.56454058 -2228.5765 0 1861400 -2228.5765 -2228.5765 0.94928718 0.91512347 0.16166043 1.7710776 -2228.5765 0 1861500 -2228.5765 -2228.5765 0.025800247 0.027813799 -0.17265068 0.22223762 -2228.5765 0 1861600 -2228.5765 -2228.5765 0.024417785 0.0084683627 0.04723585 0.017549143 -2228.5765 0 1861692 -2228.5765 -2228.5765 0.10795242 0.19688359 0.13822792 -0.011254257 -2228.5765 0 Loop time of 2.48415 on 1 procs for 975 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 = -2228.36958182 -2228.57654858 -2228.57654858 Force two-norm initial, final = 23.7992 0.000805986 Force max component initial, final = 23.2594 0.000649197 Final line search alpha, max atom move = 1 0.000649197 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4799 | 1.4799 | 1.4799 | 0.0 | 59.57 Neigh | 0.69106 | 0.69106 | 0.69106 | 0.0 | 27.82 Comm | 0.11406 | 0.11406 | 0.11406 | 0.0 | 4.59 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.04 Other | | 0.1978 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 543 Dangerous builds = 384 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861692 -2230.0508 -2230.0508 -2278.9318 -799.7164 450.72029 -6487.7994 -2230.0508 0 1861700 -2230.1662 -2230.1662 174.37873 140.33342 118.70046 264.10229 -2230.1662 0 1861800 -2230.2237 -2230.2237 -8.5179514 -20.636314 -23.696347 18.778806 -2230.2237 0 1861900 -2230.2254 -2230.2254 8.6462601 0.42866719 -9.8487412 35.358854 -2230.2254 0 1862000 -2230.2256 -2230.2256 -6.2843226 -38.387824 27.057831 -7.5229742 -2230.2256 0 1862100 -2230.2256 -2230.2256 -2.7555561 -1.4219222 -8.1921965 1.3474503 -2230.2256 0 1862200 -2230.2256 -2230.2256 2.7565582 2.1137895 4.5232107 1.6326743 -2230.2256 0 1862300 -2230.2256 -2230.2256 0.31370506 -0.3326154 0.078753686 1.1949769 -2230.2256 0 1862400 -2230.2256 -2230.2256 -0.23537215 -0.83577407 -0.70925512 0.83891274 -2230.2256 0 1862500 -2230.2256 -2230.2256 0.31538556 0.10221002 0.6445871 0.19935957 -2230.2256 0 1862600 -2230.2256 -2230.2256 -0.069162847 -0.023592085 -0.25317461 0.069278154 -2230.2256 0 1862700 -2230.2256 -2230.2256 -0.04797792 -0.23856059 0.14482577 -0.050198934 -2230.2256 0 1862800 -2230.2256 -2230.2256 -0.0022104754 9.0718942e-05 -0.0043499341 -0.002372211 -2230.2256 0 1862900 -2230.2256 -2230.2256 -0.00042571496 0.0016306755 -0.0013280576 -0.0015797628 -2230.2256 0 1863000 -2230.2256 -2230.2256 0.00010296055 6.4689316e-05 0.0001383959 0.00010579643 -2230.2256 0 1863100 -2230.2256 -2230.2256 1.5581769e-06 5.0965588e-07 2.7353274e-06 1.4295473e-06 -2230.2256 0 1863174 -2230.2256 -2230.2256 2.1225439e-06 -2.7723849e-07 3.2416979e-06 3.4031723e-06 -2230.2256 0 Loop time of 3.27768 on 1 procs for 1482 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 = -2230.05082666 -2230.22558775 -2230.22558775 Force two-norm initial, final = 22.0465 1.55398e-08 Force max component initial, final = 21.3951 1.1224e-08 Final line search alpha, max atom move = 1 1.1224e-08 Iterations, force evaluations = 1482 2964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1119 | 2.1119 | 2.1119 | 0.0 | 64.43 Neigh | 0.78564 | 0.78564 | 0.78564 | 0.0 | 23.97 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 3.49 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.01 Modify | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.05 Other | | 0.2637 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 514 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863174 -2231.4323 -2231.4323 -1833.0022 -1140.6098 757.21275 -5115.6096 -2231.4323 0 1863200 -2231.5282 -2231.5282 -30.383302 998.37453 191.28721 -1280.8116 -2231.5282 0 1863300 -2231.5407 -2231.5407 16.121534 -2.5828129 -4.501674 55.44909 -2231.5407 0 1863400 -2231.5416 -2231.5416 -7.4129553 -22.385756 5.3000891 -5.1531987 -2231.5416 0 1863500 -2231.5416 -2231.5416 -1.8403789 8.4176845 -13.439557 -0.49926424 -2231.5416 0 1863600 -2231.5416 -2231.5416 -1.9659946 -0.75643589 -2.4884888 -2.6530591 -2231.5416 0 1863700 -2231.5416 -2231.5416 0.13348233 0.053510427 0.24493125 0.1020053 -2231.5416 0 1863800 -2231.5416 -2231.5416 0.030392189 -0.0075546044 0.080020012 0.01871116 -2231.5416 0 1863900 -2231.5416 -2231.5416 3.5487692e-06 0.00061966576 0.00070729224 -0.0013163117 -2231.5416 0 1864000 -2231.5416 -2231.5416 -1.226215e-06 -1.0706759e-05 -2.5087195e-05 3.2115308e-05 -2231.5416 0 1864100 -2231.5416 -2231.5416 -3.5466349e-09 2.4998611e-07 -1.3233992e-07 -1.282861e-07 -2231.5416 0 1864200 -2231.5416 -2231.5416 3.3742967e-08 8.1608367e-08 6.8097669e-08 -4.8477137e-08 -2231.5416 0 1864211 -2231.5416 -2231.5416 1.8804754e-08 1.5769676e-08 2.2742579e-08 1.7902006e-08 -2231.5416 0 Loop time of 2.88881 on 1 procs for 1037 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 = -2231.43232061 -2231.54161083 -2231.54161083 Force two-norm initial, final = 17.8073 1.18814e-10 Force max component initial, final = 16.8612 7.49226e-11 Final line search alpha, max atom move = 1 7.49226e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8295 | 1.8295 | 1.8295 | 0.0 | 63.33 Neigh | 0.63766 | 0.63766 | 0.63766 | 0.0 | 22.07 Comm | 0.15495 | 0.15495 | 0.15495 | 0.0 | 5.36 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.04 Other | | 0.2653 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 376 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864211 -2232.2928 -2232.2928 -1184.9558 -1481.3983 1107.982 -3181.4512 -2232.2928 0 1864300 -2232.3323 -2232.3323 -35.39815 -131.5891 -50.126788 75.521435 -2232.3323 0 1864400 -2232.3332 -2232.3332 3.4784974 7.7255115 -1.3097176 4.0196983 -2232.3332 0 1864500 -2232.3332 -2232.3332 -0.45537062 -2.247365 -3.1643051 4.0455582 -2232.3332 0 1864600 -2232.3332 -2232.3332 0.57070664 0.40715566 0.068392652 1.2365716 -2232.3332 0 1864700 -2232.3332 -2232.3332 -1.2675229 0.31180291 -1.2046835 -2.909688 -2232.3332 0 1864800 -2232.3332 -2232.3332 0.40545577 0.23183214 0.7209651 0.26357008 -2232.3332 0 1864900 -2232.3332 -2232.3332 -0.11469066 -0.37195063 0.25680138 -0.22892272 -2232.3332 0 1865000 -2232.3332 -2232.3332 0.092075763 0.093728931 0.034948117 0.14755024 -2232.3332 0 1865080 -2232.3332 -2232.3332 -0.017949482 -0.061698572 0.018488037 -0.010637912 -2232.3332 0 Loop time of 2.7984 on 1 procs for 869 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 = -2232.29281972 -2232.33322498 -2232.33322498 Force two-norm initial, final = 12.3177 0.000266294 Force max component initial, final = 10.482 0.000203256 Final line search alpha, max atom move = 1 0.000203256 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7045 | 1.7045 | 1.7045 | 0.0 | 60.91 Neigh | 0.76604 | 0.76604 | 0.76604 | 0.0 | 27.37 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 3.81 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.03 Other | | 0.2201 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 390 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865080 -2232.5184 -2232.5184 -271.78021 -1606.4065 1494.1189 -703.05299 -2232.5184 0 1865100 -2232.5213 -2232.5213 -14.701883 -18.828585 -17.242566 -8.0344982 -2232.5213 0 1865200 -2232.5215 -2232.5215 80.51058 37.771296 101.75725 102.00319 -2232.5215 0 1865300 -2232.5215 -2232.5215 2.2539944 1.0452754 3.2508642 2.4658436 -2232.5215 0 1865400 -2232.5215 -2232.5215 1.0624102 0.77367162 2.0506085 0.36295063 -2232.5215 0 1865500 -2232.5215 -2232.5215 0.18471046 -0.076791732 0.30281846 0.32810466 -2232.5215 0 1865600 -2232.5215 -2232.5215 0.017743988 0.12292838 0.0091070159 -0.078803434 -2232.5215 0 1865700 -2232.5215 -2232.5215 -0.15911989 -0.14771609 -0.22559064 -0.10405294 -2232.5215 0 1865730 -2232.5215 -2232.5215 0.077889305 -0.0083995365 0.19305889 0.049008563 -2232.5215 0 Loop time of 1.97921 on 1 procs for 650 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 = -2232.51840506 -2232.52152988 -2232.52152988 Force two-norm initial, final = 7.60539 0.00068903 Force max component initial, final = 5.2914 0.000635747 Final line search alpha, max atom move = 1 0.000635747 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4473 | 1.4473 | 1.4473 | 0.0 | 73.13 Neigh | 0.28918 | 0.28918 | 0.28918 | 0.0 | 14.61 Comm | 0.066269 | 0.066269 | 0.066269 | 0.0 | 3.35 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.04 Other | | 0.1756 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 218 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865730 -2232.1758 -2232.1758 520.6532 -1586.6162 1684.356 1464.2198 -2232.1758 0 1865800 -2232.1847 -2232.1847 -60.909398 -35.308732 -86.662448 -60.757014 -2232.1847 0 1865900 -2232.185 -2232.185 5.5660338 11.72329 5.9474673 -0.97265609 -2232.185 0 1866000 -2232.185 -2232.185 0.48145147 0.3240523 0.6207818 0.49952031 -2232.185 0 1866100 -2232.185 -2232.185 0.033193391 -0.26748213 0.36046594 0.0065963724 -2232.185 0 1866177 -2232.185 -2232.185 0.1376081 0.036080373 0.23686931 0.13987462 -2232.185 0 Loop time of 1.68656 on 1 procs for 447 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 = -2232.17584765 -2232.18498786 -2232.18498786 Force two-norm initial, final = 9.07662 0.00109683 Force max component initial, final = 5.54786 0.0007801 Final line search alpha, max atom move = 1 0.0007801 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9072 | 0.9072 | 0.9072 | 0.0 | 53.79 Neigh | 0.55615 | 0.55615 | 0.55615 | 0.0 | 32.98 Comm | 0.11313 | 0.11313 | 0.11313 | 0.0 | 6.71 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.03 Other | | 0.1095 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 268 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866177 -2232.7776 -2232.7776 -948.70634 -188.10279 -161.85433 -2496.1619 -2232.7776 0 1866200 -2232.799 -2232.799 -47.162539 -138.53198 -1.765341 -1.1903 -2232.799 0 1866300 -2232.8018 -2232.8018 -95.190643 -38.813882 -209.89716 -36.860886 -2232.8018 0 1866400 -2232.8019 -2232.8019 -1.0637644 -1.824201 -1.4904638 0.12337165 -2232.8019 0 1866500 -2232.8019 -2232.8019 0.57164425 0.92864096 2.7391724 -1.9528806 -2232.8019 0 1866600 -2232.8019 -2232.8019 -0.45961827 -0.23349237 -0.69609387 -0.44926858 -2232.8019 0 1866700 -2232.8019 -2232.8019 -0.27826402 -0.30778721 -0.22458687 -0.30241798 -2232.8019 0 1866800 -2232.8019 -2232.8019 -0.088805967 -0.083187244 -0.045901469 -0.13732919 -2232.8019 0 1866867 -2232.8019 -2232.8019 0.019943011 0.025295086 0.080620087 -0.04608614 -2232.8019 0 Loop time of 1.60604 on 1 procs for 690 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 = -2232.77761647 -2232.80193952 -2232.80193952 Force two-norm initial, final = 8.43744 0.000350374 Force max component initial, final = 8.22254 0.00026551 Final line search alpha, max atom move = 1 0.00026551 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.106 | 1.106 | 1.106 | 0.0 | 68.86 Neigh | 0.30116 | 0.30116 | 0.30116 | 0.0 | 18.75 Comm | 0.053167 | 0.053167 | 0.053167 | 0.0 | 3.31 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.05 Other | | 0.1449 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 298 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866867 -2232.1901 -2232.1901 953.27937 -1554.8773 1876.6146 2538.1008 -2232.1901 0 1866900 -2232.2123 -2232.2123 -42.746941 -33.207741 -11.031512 -84.001569 -2232.2123 0 1867000 -2232.2142 -2232.2142 9.5858576 35.261304 -14.518296 8.0145649 -2232.2142 0 1867100 -2232.2145 -2232.2145 -1.0291566 -23.083543 8.4310712 11.565002 -2232.2145 0 1867200 -2232.2145 -2232.2145 0.43148229 0.47597416 0.4659649 0.3525078 -2232.2145 0 1867300 -2232.2145 -2232.2145 -0.087533607 0.093466835 0.09862631 -0.45469396 -2232.2145 0 1867400 -2232.2145 -2232.2145 -0.052489619 0.10358355 -0.43918939 0.17813698 -2232.2145 0 1867500 -2232.2145 -2232.2145 -0.00038728526 -0.12938064 0.044239227 0.083979561 -2232.2145 0 1867600 -2232.2145 -2232.2145 -0.0047312637 -0.076134593 0.040086755 0.021854047 -2232.2145 0 1867700 -2232.2145 -2232.2145 -0.018180433 -0.029483566 0.0012624949 -0.026320229 -2232.2145 0 1867800 -2232.2145 -2232.2145 -0.0011872671 -0.00052164075 0.0004129571 -0.0034531178 -2232.2145 0 1867893 -2232.2145 -2232.2145 -0.0014064976 -0.00047183562 -0.0011640068 -0.0025836503 -2232.2145 0 Loop time of 2.71459 on 1 procs for 1026 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 = -2232.19010016 -2232.21447863 -2232.21447863 Force two-norm initial, final = 11.7216 1.01775e-05 Force max component initial, final = 8.35915 8.50876e-06 Final line search alpha, max atom move = 1 8.50876e-06 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.895 | 1.895 | 1.895 | 0.0 | 69.81 Neigh | 0.41995 | 0.41995 | 0.41995 | 0.0 | 15.47 Comm | 0.15855 | 0.15855 | 0.15855 | 0.0 | 5.84 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.05 Other | | 0.2396 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 244 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867893 -2231.3967 -2231.3967 1256.3884 -1326.0481 1713.6707 3381.5427 -2231.3967 0 1867900 -2231.4253 -2231.4253 302.09513 212.44937 515.52787 178.30814 -2231.4253 0 1868000 -2231.4373 -2231.4373 -2.771534 3.957569 -13.478765 1.2065943 -2231.4373 0 1868100 -2231.438 -2231.438 -6.3956847 -12.05847 -8.0133596 0.88477584 -2231.438 0 1868200 -2231.4381 -2231.4381 2.7107023 -7.1305398 4.6153829 10.647264 -2231.4381 0 1868300 -2231.4381 -2231.4381 0.32737099 -1.2590809 0.3282879 1.912906 -2231.4381 0 1868400 -2231.4381 -2231.4381 -0.27286324 -0.36614548 0.421655 -0.87409924 -2231.4381 0 1868500 -2231.4381 -2231.4381 -0.029555149 -0.034524315 -0.029311414 -0.024829719 -2231.4381 0 1868600 -2231.4381 -2231.4381 -0.0059255153 -0.04353615 -0.013984229 0.039743832 -2231.4381 0 1868700 -2231.4381 -2231.4381 0.00031862293 0.00040596381 0.0006599249 -0.00011001992 -2231.4381 0 1868712 -2231.4381 -2231.4381 -0.00049561236 -9.2818596e-05 -0.00043897984 -0.00095503863 -2231.4381 0 Loop time of 1.89794 on 1 procs for 819 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 = -2231.39671933 -2231.43807537 -2231.43807537 Force two-norm initial, final = 13.436 6.149e-06 Force max component initial, final = 11.1389 3.14574e-06 Final line search alpha, max atom move = 1 3.14574e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2351 | 1.2351 | 1.2351 | 0.0 | 65.07 Neigh | 0.39064 | 0.39064 | 0.39064 | 0.0 | 20.58 Comm | 0.089239 | 0.089239 | 0.089239 | 0.0 | 4.70 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.05 Other | | 0.1817 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 316 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868712 -2230.5887 -2230.5887 1317.7855 -1108.8759 1509.153 3553.0793 -2230.5887 0 1868800 -2230.6321 -2230.6321 -9.8232919 -2.927624 -28.486917 1.9446651 -2230.6321 0 1868900 -2230.6328 -2230.6328 -8.507132 0.73685468 -15.352788 -10.905463 -2230.6328 0 1869000 -2230.6329 -2230.6329 -14.263058 -1.748609 -11.596905 -29.443659 -2230.6329 0 1869100 -2230.6329 -2230.6329 0.24682039 0.21509992 0.28246359 0.24289768 -2230.6329 0 1869200 -2230.6329 -2230.6329 0.044556195 0.037503958 0.038118416 0.05804621 -2230.6329 0 1869300 -2230.6329 -2230.6329 -0.11674728 0.070726929 -0.19716006 -0.2238087 -2230.6329 0 1869400 -2230.6329 -2230.6329 -0.0097089909 -0.019929315 -0.0016996876 -0.0074979703 -2230.6329 0 1869493 -2230.6329 -2230.6329 0.039769278 0.012786475 -0.0026684254 0.10918979 -2230.6329 0 Loop time of 1.72102 on 1 procs for 781 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 = -2230.5886967 -2230.63294269 -2230.63294269 Force two-norm initial, final = 13.457 0.000363674 Force max component initial, final = 11.7067 0.00035974 Final line search alpha, max atom move = 1 0.00035974 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0047 | 1.0047 | 1.0047 | 0.0 | 58.38 Neigh | 0.50694 | 0.50694 | 0.50694 | 0.0 | 29.46 Comm | 0.070423 | 0.070423 | 0.070423 | 0.0 | 4.09 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.05 Other | | 0.1378 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 Neighbor list builds = 402 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869493 -2229.8677 -2229.8677 1201.4207 -863.69563 1254.0291 3213.9288 -2229.8677 0 1869500 -2229.8926 -2229.8926 334.58599 -6.6099392 587.42307 422.94483 -2229.8926 0 1869600 -2229.9034 -2229.9034 -13.498237 -35.820604 -0.27973435 -4.3943721 -2229.9034 0 1869700 -2229.9039 -2229.9039 -1.9865663 -3.0911749 -0.93636811 -1.9321559 -2229.9039 0 1869800 -2229.9039 -2229.9039 2.6159393 7.0186011 1.432706 -0.60348911 -2229.9039 0 1869900 -2229.9039 -2229.9039 4.3372469 -1.6404798 17.158213 -2.5059921 -2229.9039 0 1870000 -2229.9039 -2229.9039 -0.208869 -0.098764993 -0.45074107 -0.077100952 -2229.9039 0 1870100 -2229.9039 -2229.9039 0.45274901 0.3508139 0.52619641 0.48123672 -2229.9039 0 1870127 -2229.9039 -2229.9039 0.087059264 0.1209168 0.028468767 0.11179223 -2229.9039 0 Loop time of 1.17245 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.86767581 -2229.9039486 -2229.9039486 Force two-norm initial, final = 11.9268 0.000578125 Force max component initial, final = 10.5919 0.000398626 Final line search alpha, max atom move = 1 0.000398626 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74154 | 0.74154 | 0.74154 | 0.0 | 63.25 Neigh | 0.28256 | 0.28256 | 0.28256 | 0.0 | 24.10 Comm | 0.051263 | 0.051263 | 0.051263 | 0.0 | 4.37 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.06 Other | | 0.09626 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 292 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870127 -2229.29 -2229.29 950.5522 -654.00146 924.36385 2581.2942 -2229.29 0 1870200 -2229.3129 -2229.3129 4.1142465 88.779762 -101.57138 25.134357 -2229.3129 0 1870300 -2229.3137 -2229.3137 1.3542658 0.10707001 -2.199202 6.1549294 -2229.3137 0 1870400 -2229.3137 -2229.3137 0.60729372 -1.4019242 -0.89899117 4.1227966 -2229.3137 0 1870500 -2229.3137 -2229.3137 -3.7851756 -5.3135437 -1.6408271 -4.4011559 -2229.3137 0 1870600 -2229.3137 -2229.3137 -0.12432689 -0.55340168 0.29779211 -0.11737109 -2229.3137 0 1870700 -2229.3137 -2229.3137 0.11672934 0.15080909 -0.20275022 0.40212917 -2229.3137 0 1870800 -2229.3137 -2229.3137 0.013355045 0.0070004566 0.037153093 -0.0040884145 -2229.3137 0 1870900 -2229.3137 -2229.3137 0.0011685406 -0.0023345129 0.005844145 -4.0103311e-06 -2229.3137 0 1871000 -2229.3137 -2229.3137 -0.0005852564 -0.0021396419 -0.00099167846 0.0013755511 -2229.3137 0 1871057 -2229.3137 -2229.3137 -1.2021597e-05 2.3889777e-05 -8.2384428e-06 -5.1716126e-05 -2229.3137 0 Loop time of 1.74755 on 1 procs for 930 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 = -2229.29001431 -2229.31367953 -2229.31367953 Force two-norm initial, final = 9.45999 5.45682e-07 Force max component initial, final = 8.5089 1.70471e-07 Final line search alpha, max atom move = 1 1.70471e-07 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1269 | 1.1269 | 1.1269 | 0.0 | 64.48 Neigh | 0.38832 | 0.38832 | 0.38832 | 0.0 | 22.22 Comm | 0.084208 | 0.084208 | 0.084208 | 0.0 | 4.82 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.06 Other | | 0.1469 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 328 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871057 -2228.8841 -2228.8841 670.37644 -427.0215 610.75816 1827.3927 -2228.8841 0 1871100 -2228.8951 -2228.8951 -196.4743 -38.158924 -295.04613 -256.21783 -2228.8951 0 1871200 -2228.896 -2228.896 44.158226 131.31691 -26.165716 27.323479 -2228.896 0 1871300 -2228.896 -2228.896 -2.9060831 -2.6861263 -4.8889529 -1.1431701 -2228.896 0 1871400 -2228.896 -2228.896 -0.37488978 -0.47489414 -0.49739422 -0.15238097 -2228.896 0 1871500 -2228.896 -2228.896 -0.028790678 -0.093156289 0.000827439 0.0059568146 -2228.896 0 1871600 -2228.896 -2228.896 0.0054839098 0.0023927606 0.0072693862 0.0067895826 -2228.896 0 1871700 -2228.896 -2228.896 -1.1346181e-05 0.00013664705 -4.1475712e-05 -0.00012920988 -2228.896 0 1871800 -2228.896 -2228.896 -1.6554858e-05 2.096429e-05 1.6072651e-05 -8.6701516e-05 -2228.896 0 1871900 -2228.896 -2228.896 -1.1163743e-07 -5.4747333e-07 3.4838198e-07 -1.3582093e-07 -2228.896 0 1872000 -2228.896 -2228.896 4.6869104e-09 4.5063826e-09 -9.7752402e-09 1.9329589e-08 -2228.896 0 1872014 -2228.896 -2228.896 6.8767781e-09 -1.1830328e-08 1.1236512e-08 2.122415e-08 -2228.896 0 Loop time of 2.02618 on 1 procs for 957 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 = -2228.88412513 -2228.89602445 -2228.89602445 Force two-norm initial, final = 6.62538 9.45646e-11 Force max component initial, final = 6.02489 6.99744e-11 Final line search alpha, max atom move = 1 6.99744e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4442 | 1.4442 | 1.4442 | 0.0 | 71.28 Neigh | 0.28894 | 0.28894 | 0.28894 | 0.0 | 14.26 Comm | 0.085761 | 0.085761 | 0.085761 | 0.0 | 4.23 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.06 Other | | 0.2059 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 254 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872014 -2228.6655 -2228.6655 380.22308 -232.31461 354.75261 1018.2312 -2228.6655 0 1872100 -2228.6691 -2228.6691 -1.4910414 -7.1660834 0.81168108 1.881278 -2228.6691 0 1872200 -2228.6692 -2228.6692 -0.91277852 -3.5372769 -0.10879323 0.90773461 -2228.6692 0 1872300 -2228.6692 -2228.6692 -0.82887308 0.8002229 -2.0981574 -1.1886848 -2228.6692 0 1872400 -2228.6692 -2228.6692 0.2842796 0.32716815 0.93695451 -0.41128384 -2228.6692 0 1872500 -2228.6692 -2228.6692 -0.0084439039 0.044332203 0.26479017 -0.33445409 -2228.6692 0 1872600 -2228.6692 -2228.6692 -1.0663458e-05 -0.10900886 0.12667594 -0.017699069 -2228.6692 0 1872685 -2228.6692 -2228.6692 -0.0041323797 0.027666221 0.0021671414 -0.042230501 -2228.6692 0 Loop time of 1.29063 on 1 procs for 671 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 = -2228.66553249 -2228.66916379 -2228.66916379 Force two-norm initial, final = 3.69999 0.000167881 Force max component initial, final = 3.35755 0.000139251 Final line search alpha, max atom move = 1 0.000139251 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89506 | 0.89506 | 0.89506 | 0.0 | 69.35 Neigh | 0.22472 | 0.22472 | 0.22472 | 0.0 | 17.41 Comm | 0.050381 | 0.050381 | 0.050381 | 0.0 | 3.90 Output | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.06 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.07 Other | | 0.1189 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 180 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872685 -2228.6394 -2228.6394 50.778555 -31.670861 46.163006 137.84352 -2228.6394 0 1872700 -2228.6394 -2228.6394 -5.5819238 -4.9660747 -2.4069912 -9.3727055 -2228.6394 0 1872800 -2228.6394 -2228.6394 -2.8464455 -1.7690421 3.8101313 -10.580426 -2228.6394 0 1872900 -2228.6394 -2228.6394 -0.083111301 -0.10869957 -0.10380739 -0.03682694 -2228.6394 0 1873000 -2228.6394 -2228.6394 -0.062103016 -0.024043702 -0.045314042 -0.1169513 -2228.6394 0 1873089 -2228.6394 -2228.6394 0.023375882 0.03875751 0.022789021 0.0085811156 -2228.6394 0 Loop time of 0.756406 on 1 procs for 404 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 = -2228.63936178 -2228.63943474 -2228.63943474 Force two-norm initial, final = 0.500167 0.000154181 Force max component initial, final = 0.454565 0.000127812 Final line search alpha, max atom move = 1 0.000127812 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51921 | 0.51921 | 0.51921 | 0.0 | 68.64 Neigh | 0.11357 | 0.11357 | 0.11357 | 0.0 | 15.01 Comm | 0.060695 | 0.060695 | 0.060695 | 0.0 | 8.02 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.06 Other | | 0.06236 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873089 -2228.8054 -2228.8054 -283.55917 121.05159 -242.85532 -728.87378 -2228.8054 0 1873100 -2228.8068 -2228.8068 364.99058 356.19938 443.40097 295.37139 -2228.8068 0 1873200 -2228.8072 -2228.8072 -2.0738798 4.0796273 -26.077778 15.776512 -2228.8072 0 1873300 -2228.8072 -2228.8072 -1.061702 -0.2888212 -1.3937237 -1.5025612 -2228.8072 0 1873400 -2228.8072 -2228.8072 -0.20931139 -0.61494756 -0.54556154 0.53257493 -2228.8072 0 1873500 -2228.8072 -2228.8072 -0.15474658 -0.32764825 -0.049027594 -0.0875639 -2228.8072 0 1873600 -2228.8072 -2228.8072 -0.059605094 0.038359359 -0.11613896 -0.10103568 -2228.8072 0 1873700 -2228.8072 -2228.8072 -0.02050237 -0.01542985 -0.033140914 -0.012936347 -2228.8072 0 1873800 -2228.8072 -2228.8072 -0.013561762 -0.017500224 -0.0050081998 -0.018176862 -2228.8072 0 1873900 -2228.8072 -2228.8072 -0.0043443498 -0.0048530574 -0.0044133178 -0.003766674 -2228.8072 0 1873961 -2228.8072 -2228.8072 -2.1184264e-06 -5.5908379e-05 0.00032356988 -0.00027401678 -2228.8072 0 Loop time of 1.78933 on 1 procs for 872 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 = -2228.80538678 -2228.8072427 -2228.8072427 Force two-norm initial, final = 2.60831 1.41485e-06 Force max component initial, final = 2.40362 1.06699e-06 Final line search alpha, max atom move = 1 1.06699e-06 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2419 | 1.2419 | 1.2419 | 0.0 | 69.40 Neigh | 0.34141 | 0.34141 | 0.34141 | 0.0 | 19.08 Comm | 0.057761 | 0.057761 | 0.057761 | 0.0 | 3.23 Output | 0.012144 | 0.012144 | 0.012144 | 0.0 | 0.68 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.05 Other | | 0.1352 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48451 ave 48451 max 48451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48451 Ave neighs/atom = 417.681 Neighbor list builds = 218 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873961 -2229.1602 -2229.1602 -536.65094 379.31984 -498.66577 -1490.6069 -2229.1602 0 1874000 -2229.168 -2229.168 -118.33149 -197.83806 -27.034035 -130.12237 -2229.168 0 1874100 -2229.1685 -2229.1685 -14.426934 -10.795579 -22.662703 -9.822521 -2229.1685 0 1874200 -2229.1685 -2229.1685 0.2347937 0.12010368 0.094457354 0.48982007 -2229.1685 0 1874300 -2229.1685 -2229.1685 -0.44498033 -1.2604595 0.070764574 -0.14524605 -2229.1685 0 1874400 -2229.1685 -2229.1685 0.041377202 0.058196481 0.051002986 0.01493214 -2229.1685 0 1874500 -2229.1685 -2229.1685 0.0062884334 -0.0031906915 0.0021886727 0.019867319 -2229.1685 0 1874530 -2229.1685 -2229.1685 0.0023164217 0.0032496091 0.00072960902 0.0029700469 -2229.1685 0 Loop time of 1.31681 on 1 procs for 569 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 = -2229.16015515 -2229.1685108 -2229.1685108 Force two-norm initial, final = 5.42677 3.90272e-05 Force max component initial, final = 4.91532 1.07141e-05 Final line search alpha, max atom move = 1 1.07141e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86971 | 0.86971 | 0.86971 | 0.0 | 66.05 Neigh | 0.28003 | 0.28003 | 0.28003 | 0.0 | 21.27 Comm | 0.060603 | 0.060603 | 0.060603 | 0.0 | 4.60 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.05 Other | | 0.1057 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 266 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874530 -2229.6915 -2229.6915 -815.14303 547.51278 -773.38893 -2219.5529 -2229.6915 0 1874600 -2229.7098 -2229.7098 -6.9713994 7.8728765 -30.8872 2.1001256 -2229.7098 0 1874700 -2229.7102 -2229.7102 7.4687258 5.8784331 13.601756 2.9259882 -2229.7102 0 1874800 -2229.7102 -2229.7102 -0.80154607 -0.85091704 -0.71719256 -0.83652861 -2229.7102 0 1874900 -2229.7102 -2229.7102 -0.64077158 -0.40808181 -0.859341 -0.65489193 -2229.7102 0 1875000 -2229.7102 -2229.7102 -0.3908964 -0.010900005 -0.41197888 -0.7498103 -2229.7102 0 1875071 -2229.7102 -2229.7102 -0.08958533 0.00047054743 -0.1668697 -0.10235684 -2229.7102 0 Loop time of 1.13236 on 1 procs for 541 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 = -2229.691459 -2229.71018959 -2229.71018959 Force two-norm initial, final = 8.09761 0.000754968 Force max component initial, final = 7.31821 0.000550118 Final line search alpha, max atom move = 1 0.000550118 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67791 | 0.67791 | 0.67791 | 0.0 | 59.87 Neigh | 0.31071 | 0.31071 | 0.31071 | 0.0 | 27.44 Comm | 0.04381 | 0.04381 | 0.04381 | 0.0 | 3.87 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.05 Other | | 0.09927 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 277 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875071 -2230.3744 -2230.3744 -1023.0009 737.62508 -1024.8293 -2781.7986 -2230.3744 0 1875100 -2230.4015 -2230.4015 334.17678 455.61894 300.02033 246.89108 -2230.4015 0 1875200 -2230.4043 -2230.4043 -10.298239 -19.978408 18.970932 -29.887239 -2230.4043 0 1875300 -2230.4047 -2230.4047 10.836877 33.082306 -4.8391129 4.2674382 -2230.4047 0 1875400 -2230.4047 -2230.4047 1.2896135 1.5713692 0.31057677 1.9868947 -2230.4047 0 1875500 -2230.4047 -2230.4047 -0.037354331 -0.043151852 -0.034321672 -0.034589469 -2230.4047 0 1875600 -2230.4047 -2230.4047 -0.041222987 -0.051266962 -0.059481274 -0.012920725 -2230.4047 0 1875700 -2230.4047 -2230.4047 0.018331426 0.057443596 0.070571228 -0.073020544 -2230.4047 0 1875702 -2230.4047 -2230.4047 -0.0004300046 -0.017186804 -0.026404935 0.042301726 -2230.4047 0 Loop time of 1.56633 on 1 procs for 631 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 = -2230.37438803 -2230.4047336 -2230.4047336 Force two-norm initial, final = 10.2494 0.000218329 Force max component initial, final = 9.17046 0.000139457 Final line search alpha, max atom move = 1 0.000139457 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93987 | 0.93987 | 0.93987 | 0.0 | 60.00 Neigh | 0.4177 | 0.4177 | 0.4177 | 0.0 | 26.67 Comm | 0.067741 | 0.067741 | 0.067741 | 0.0 | 4.32 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.05 Other | | 0.1401 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 292 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875702 -2231.1601 -2231.1601 -1171.6271 935.69604 -1257.963 -3192.6144 -2231.1601 0 1875800 -2231.1993 -2231.1993 34.391952 163.20307 -114.66381 54.63659 -2231.1993 0 1875900 -2231.1999 -2231.1999 -5.5171381 -7.3329694 -2.7015466 -6.5168983 -2231.1999 0 1876000 -2231.2 -2231.2 -3.9078859 -8.6446086 2.4907237 -5.5697729 -2231.2 0 1876100 -2231.2 -2231.2 -0.14239469 1.1911408 -1.0083445 -0.60998033 -2231.2 0 1876200 -2231.2 -2231.2 0.0034318017 -0.41732298 0.39740433 0.030214059 -2231.2 0 1876271 -2231.2 -2231.2 0.050288404 0.30489931 -0.042159953 -0.11187415 -2231.2 0 Loop time of 2.11111 on 1 procs for 569 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 = -2231.16010394 -2231.19996238 -2231.19996238 Force two-norm initial, final = 11.9213 0.0011728 Force max component initial, final = 10.5225 0.00100454 Final line search alpha, max atom move = 1 0.00100454 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2059 | 1.2059 | 1.2059 | 0.0 | 57.12 Neigh | 0.67332 | 0.67332 | 0.67332 | 0.0 | 31.89 Comm | 0.083754 | 0.083754 | 0.083754 | 0.0 | 3.97 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.03 Other | | 0.1473 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48499 ave 48499 max 48499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48499 Ave neighs/atom = 418.095 Neighbor list builds = 360 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876271 -2231.9661 -2231.9661 -1181.7806 1146.2637 -1482.6556 -3208.9499 -2231.9661 0 1876300 -2232.0035 -2232.0035 -253.76216 -228.51541 57.995369 -590.76644 -2232.0035 0 1876400 -2232.0065 -2232.0065 -54.960741 -51.916458 -24.567682 -88.398084 -2232.0065 0 1876500 -2232.0071 -2232.0071 -0.71268934 0.21114285 0.55244116 -2.901652 -2232.0071 0 1876600 -2232.0072 -2232.0072 2.3076291 4.215814 0.26175356 2.4453196 -2232.0072 0 1876700 -2232.0072 -2232.0072 0.052258668 1.4138942 -0.44548581 -0.81163237 -2232.0072 0 1876800 -2232.0072 -2232.0072 -2.6100884 -3.3204759 -0.41170679 -4.0980826 -2232.0072 0 1876900 -2232.0072 -2232.0072 -0.0026629148 -0.0029671118 0.0035611232 -0.0085827557 -2232.0072 0 1877000 -2232.0072 -2232.0072 0.0016704579 0.0036978122 0.0030666083 -0.0017530467 -2232.0072 0 1877009 -2232.0072 -2232.0072 -0.00049896406 -0.0012738157 0.0022764772 -0.0024995536 -2232.0072 0 Loop time of 2.19938 on 1 procs for 738 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 = -2231.96611064 -2232.00716028 -2232.00716028 Force two-norm initial, final = 12.4398 2.5146e-05 Force max component initial, final = 10.5738 8.23673e-06 Final line search alpha, max atom move = 1 8.23673e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3394 | 1.3394 | 1.3394 | 0.0 | 60.90 Neigh | 0.58469 | 0.58469 | 0.58469 | 0.0 | 26.58 Comm | 0.10252 | 0.10252 | 0.10252 | 0.0 | 4.66 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.04 Other | | 0.1717 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 337 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877009 -2232.654 -2232.654 -968.24949 1388.6012 -1647.3699 -2645.9798 -2232.654 0 1877100 -2232.6818 -2232.6818 61.379921 -13.390709 121.25809 76.272378 -2232.6818 0 1877200 -2232.6831 -2232.6831 7.8193928 6.124384 -0.85681762 18.190612 -2232.6831 0 1877300 -2232.6832 -2232.6832 9.1251918 5.7802663 -4.2181193 25.813428 -2232.6832 0 1877400 -2232.6832 -2232.6832 0.94037896 1.1417426 0.9580168 0.72137749 -2232.6832 0 1877500 -2232.6832 -2232.6832 -0.090004051 0.0021096946 0.05429358 -0.32641543 -2232.6832 0 1877600 -2232.6832 -2232.6832 -0.086066783 -0.13944373 0.055125423 -0.17388204 -2232.6832 0 1877651 -2232.6832 -2232.6832 -0.036746686 -0.039730795 -0.096764655 0.026255392 -2232.6832 0 Loop time of 1.60095 on 1 procs for 642 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 = -2232.65396162 -2232.68324819 -2232.68324819 Force two-norm initial, final = 11.3922 0.000446906 Force max component initial, final = 8.71664 0.000318765 Final line search alpha, max atom move = 1 0.000318765 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90567 | 0.90567 | 0.90567 | 0.0 | 56.57 Neigh | 0.4945 | 0.4945 | 0.4945 | 0.0 | 30.89 Comm | 0.073091 | 0.073091 | 0.073091 | 0.0 | 4.57 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.04 Other | | 0.1268 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 376 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877651 -2233.0287 -2233.0287 -508.95295 1616.0697 -1726.4476 -1416.481 -2233.0287 0 1877700 -2233.0375 -2233.0375 57.488856 8.0657838 120.2807 44.120083 -2233.0375 0 1877800 -2233.0381 -2233.0381 11.367366 19.410394 -9.1160095 23.807714 -2233.0381 0 1877900 -2233.0381 -2233.0381 -0.26665233 0.39134634 -6.1453737 4.9540704 -2233.0381 0 1878000 -2233.0381 -2233.0381 -0.24918543 -0.048226416 -0.62295656 -0.076373309 -2233.0381 0 1878100 -2233.0381 -2233.0381 0.22231724 -0.30267959 0.90391814 0.065713157 -2233.0381 0 1878200 -2233.0381 -2233.0381 0.18065778 0.057304839 0.14143006 0.34323844 -2233.0381 0 1878300 -2233.0381 -2233.0381 -0.073501182 -0.057386278 -0.060354347 -0.10276292 -2233.0381 0 1878400 -2233.0381 -2233.0381 0.012151669 -0.074447142 0.26325817 -0.15235602 -2233.0381 0 1878500 -2233.0381 -2233.0381 -0.08617474 -0.080866647 -0.11129819 -0.066359377 -2233.0381 0 1878550 -2233.0381 -2233.0381 0.015337281 0.0042788542 -0.012621451 0.054354441 -2233.0381 0 Loop time of 1.5156 on 1 procs for 899 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 = -2233.02871133 -2233.03808456 -2233.03808456 Force two-norm initial, final = 9.13388 0.000186305 Force max component initial, final = 5.68634 0.000179032 Final line search alpha, max atom move = 1 0.000179032 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.053 | 1.053 | 1.053 | 0.0 | 69.48 Neigh | 0.26388 | 0.26388 | 0.26388 | 0.0 | 17.41 Comm | 0.062006 | 0.062006 | 0.062006 | 0.0 | 4.09 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.06 Other | | 0.1355 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48570 ave 48570 max 48570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48570 Ave neighs/atom = 418.707 Neighbor list builds = 264 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878550 -2232.8787 -2232.8787 249.82199 1774.4278 -1644.3496 619.38776 -2232.8787 0 1878600 -2232.8814 -2232.8814 -54.605177 -51.903609 -93.019892 -18.892028 -2232.8814 0 1878700 -2232.8815 -2232.8815 13.170152 8.6427937 2.0818819 28.785781 -2232.8815 0 1878800 -2232.8815 -2232.8815 -0.56360965 0.33366144 0.078983082 -2.1034735 -2232.8815 0 1878895 -2232.8815 -2232.8815 0.12380735 0.050175072 -0.010990835 0.33223781 -2232.8815 0 Loop time of 0.739915 on 1 procs for 345 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 = -2232.87872114 -2232.88151244 -2232.88151244 Force two-norm initial, final = 8.23581 0.00119432 Force max component initial, final = 5.84381 0.00109416 Final line search alpha, max atom move = 1 0.00109416 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39892 | 0.39892 | 0.39892 | 0.0 | 53.91 Neigh | 0.24694 | 0.24694 | 0.24694 | 0.0 | 33.37 Comm | 0.030254 | 0.030254 | 0.030254 | 0.0 | 4.09 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.05 Other | | 0.06335 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 200 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878895 -2232.0758 -2232.0758 1200.5215 1767.5867 -1417.3609 3251.3387 -2232.0758 0 1878900 -2232.097 -2232.097 -3881.8804 -2728.4766 -6296.9753 -2620.1894 -2232.097 0 1879000 -2232.1148 -2232.1148 -38.295749 39.248613 9.68278 -163.81864 -2232.1148 0 1879100 -2232.1151 -2232.1151 -5.0390533 -4.9370226 5.4824764 -15.662614 -2232.1151 0 1879200 -2232.1152 -2232.1152 -6.6778444 -15.586229 -5.7189339 1.2716298 -2232.1152 0 1879300 -2232.1152 -2232.1152 1.5485673 0.70079435 -0.0022470848 3.9471548 -2232.1152 0 1879400 -2232.1152 -2232.1152 1.1719604 2.074685 0.65766882 0.78352746 -2232.1152 0 1879500 -2232.1152 -2232.1152 -0.42875512 -0.30678783 -0.4095593 -0.56991823 -2232.1152 0 1879598 -2232.1152 -2232.1152 -0.016084938 -0.0092553089 -0.0014955104 -0.037503995 -2232.1152 0 Loop time of 1.43642 on 1 procs for 703 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 = -2232.07576878 -2232.11518402 -2232.11518402 Force two-norm initial, final = 13.2515 0.000254324 Force max component initial, final = 10.7083 0.000123511 Final line search alpha, max atom move = 1 0.000123511 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89227 | 0.89227 | 0.89227 | 0.0 | 62.12 Neigh | 0.34535 | 0.34535 | 0.34535 | 0.0 | 24.04 Comm | 0.071441 | 0.071441 | 0.071441 | 0.0 | 4.97 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.05 Other | | 0.1265 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 340 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879598 -2230.6793 -2230.6793 2162.5685 1592.6169 -1070.3722 5965.4608 -2230.6793 0 1879600 -2230.6865 -2230.6865 -91.735731 157.5195 330.45001 -763.1767 -2230.6865 0 1879700 -2230.799 -2230.799 4.3531638 49.823318 5.1834124 -41.947239 -2230.799 0 1879800 -2230.8 -2230.8 4.0601238 -0.45596722 -5.9195533 18.555892 -2230.8 0 1879900 -2230.8 -2230.8 -26.138816 -15.452224 -39.541465 -23.422758 -2230.8 0 1880000 -2230.8 -2230.8 1.0179542 1.1546291 1.8242969 0.074936524 -2230.8 0 1880100 -2230.8 -2230.8 0.74510543 1.6758332 -0.72705545 1.2865385 -2230.8 0 1880200 -2230.8 -2230.8 0.11223007 0.45086565 -0.10981601 -0.0043594348 -2230.8 0 1880300 -2230.8 -2230.8 0.076709467 0.1478835 0.10138854 -0.019143642 -2230.8 0 1880400 -2230.8 -2230.8 -0.039831339 -0.021119154 -0.024741905 -0.073632958 -2230.8 0 1880500 -2230.8 -2230.8 0.05716275 -0.0059552492 -0.034246589 0.21169009 -2230.8 0 1880598 -2230.8 -2230.8 -0.013410695 0.014150059 0.044017563 -0.098399707 -2230.8 0 Loop time of 1.93729 on 1 procs for 1000 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 = -2230.67934728 -2230.80001566 -2230.80001566 Force two-norm initial, final = 21.0549 0.000372088 Force max component initial, final = 19.6514 0.000324114 Final line search alpha, max atom move = 1 0.000324114 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.368 | 1.368 | 1.368 | 0.0 | 70.61 Neigh | 0.34781 | 0.34781 | 0.34781 | 0.0 | 17.95 Comm | 0.070015 | 0.070015 | 0.070015 | 0.0 | 3.61 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.06 Other | | 0.1502 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48506 ave 48506 max 48506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48506 Ave neighs/atom = 418.155 Neighbor list builds = 326 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880598 -2228.9168 -2228.9168 2834.8127 1212.7136 -719.58126 8011.3059 -2228.9168 0 1880600 -2228.9286 -2228.9286 -98.321389 271.89162 427.76026 -994.61605 -2228.9286 0 1880700 -2229.121 -2229.121 -3.765722 40.548397 -5.4622338 -46.383329 -2229.121 0 1880800 -2229.1225 -2229.1225 29.676759 -13.177874 52.715723 49.492427 -2229.1225 0 1880900 -2229.1226 -2229.1226 -0.67778557 10.152284 -39.067895 26.882254 -2229.1226 0 1881000 -2229.1226 -2229.1226 2.0684795 -0.26164452 1.6452607 4.8218224 -2229.1226 0 1881100 -2229.1226 -2229.1226 0.14611753 0.37729214 -0.50196121 0.56302167 -2229.1226 0 1881200 -2229.1226 -2229.1226 0.094884193 -0.022093669 0.27336283 0.033383414 -2229.1226 0 1881300 -2229.1226 -2229.1226 0.077113989 0.069919032 0.095267507 0.066155429 -2229.1226 0 1881400 -2229.1226 -2229.1226 0.039303106 0.037390225 -0.033614707 0.1141338 -2229.1226 0 1881414 -2229.1226 -2229.1226 0.012468217 -0.0060583098 0.019694758 0.023768204 -2229.1226 0 Loop time of 1.71875 on 1 procs for 816 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 = -2228.91677319 -2229.12259711 -2229.12259711 Force two-norm initial, final = 27.3672 0.000216757 Force max component initial, final = 26.4011 7.83184e-05 Final line search alpha, max atom move = 1 7.83184e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1005 | 1.1005 | 1.1005 | 0.0 | 64.03 Neigh | 0.40135 | 0.40135 | 0.40135 | 0.0 | 23.35 Comm | 0.077034 | 0.077034 | 0.077034 | 0.0 | 4.48 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.05 Other | | 0.1388 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 358 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881414 -2227.041 -2227.041 3152.7003 805.43964 -439.35338 9092.0148 -2227.041 0 1881500 -2227.2867 -2227.2867 128.33194 26.200729 298.3363 60.458783 -2227.2867 0 1881600 -2227.2942 -2227.2942 34.84412 -165.72627 -52.825235 323.08387 -2227.2942 0 1881700 -2227.2951 -2227.2951 4.434998 -0.74123967 4.6509181 9.3953156 -2227.2951 0 1881800 -2227.2952 -2227.2952 2.1073701 0.039726854 1.1017832 5.1806004 -2227.2952 0 1881900 -2227.2952 -2227.2952 -0.55385371 0.54924722 2.0782335 -4.2890418 -2227.2952 0 1882000 -2227.2952 -2227.2952 1.6111134 -2.13949 3.7828439 3.1899863 -2227.2952 0 1882100 -2227.2952 -2227.2952 -0.063741976 -0.1803899 -0.045615094 0.034779069 -2227.2952 0 1882200 -2227.2952 -2227.2952 0.27368276 0.54333399 0.06535458 0.21235971 -2227.2952 0 1882300 -2227.2952 -2227.2952 0.022026306 0.019921052 0.028062725 0.018095142 -2227.2952 0 1882400 -2227.2952 -2227.2952 0.00023769827 0.00034406048 6.2942657e-05 0.00030609167 -2227.2952 0 1882500 -2227.2952 -2227.2952 1.2200631e-07 1.8021746e-06 1.2322283e-06 -2.6683839e-06 -2227.2952 0 1882600 -2227.2952 -2227.2952 1.2498574e-06 1.0634443e-06 1.4031681e-06 1.28296e-06 -2227.2952 0 1882669 -2227.2952 -2227.2952 -1.9671238e-08 -7.4990169e-08 -3.5707514e-08 5.1683968e-08 -2227.2952 0 Loop time of 3.31834 on 1 procs for 1255 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 = -2227.04101083 -2227.29522019 -2227.29522019 Force two-norm initial, final = 30.7579 4.78816e-10 Force max component initial, final = 29.9781 2.4743e-10 Final line search alpha, max atom move = 1 2.4743e-10 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2349 | 2.2349 | 2.2349 | 0.0 | 67.35 Neigh | 0.68701 | 0.68701 | 0.68701 | 0.0 | 20.70 Comm | 0.12965 | 0.12965 | 0.12965 | 0.0 | 3.91 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.01 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.04 Other | | 0.2651 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48450 ave 48450 max 48450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48450 Ave neighs/atom = 417.672 Neighbor list builds = 598 Dangerous builds = 403 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882669 -2225.2242 -2225.2242 3145.0216 357.57139 -237.03917 9314.5327 -2225.2242 0 1882700 -2225.467 -2225.467 82.872183 -327.16369 351.46394 224.3163 -2225.467 0 1882800 -2225.484 -2225.484 -24.529954 76.530521 -106.44923 -43.671154 -2225.484 0 1882900 -2225.4845 -2225.4845 -7.4811974 -3.0626365 1.5272694 -20.908225 -2225.4845 0 1883000 -2225.4846 -2225.4846 6.2214714 18.518133 -2.2756735 2.4219548 -2225.4846 0 1883100 -2225.4846 -2225.4846 0.23717577 0.17557845 0.4351554 0.10079344 -2225.4846 0 1883200 -2225.4846 -2225.4846 0.13260757 0.57210317 -0.54685195 0.37257149 -2225.4846 0 1883300 -2225.4846 -2225.4846 -0.073377885 0.1073072 0.29257192 -0.62001277 -2225.4846 0 1883371 -2225.4846 -2225.4846 -0.04112694 -0.031098826 -0.038779135 -0.053502861 -2225.4846 0 Loop time of 2.8848 on 1 procs for 702 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 = -2225.22419023 -2225.4846242 -2225.4846242 Force two-norm initial, final = 31.3897 0.000385493 Force max component initial, final = 30.73 0.000176501 Final line search alpha, max atom move = 1 0.000176501 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5687 | 1.5687 | 1.5687 | 0.0 | 54.38 Neigh | 0.90759 | 0.90759 | 0.90759 | 0.0 | 31.46 Comm | 0.15288 | 0.15288 | 0.15288 | 0.0 | 5.30 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.0088763 | 0.0088763 | 0.0088763 | 0.0 | 0.31 Other | | 0.2466 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 466 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883371 -2223.5602 -2223.5602 2955.2337 43.442477 -105.00406 8927.2627 -2223.5602 0 1883400 -2223.7738 -2223.7738 -110.95546 -94.375585 -197.44156 -41.049218 -2223.7738 0 1883500 -2223.7935 -2223.7935 -33.537808 -185.16887 -41.100416 125.65586 -2223.7935 0 1883600 -2223.7956 -2223.7956 25.215764 58.972074 7.7862063 8.8890112 -2223.7956 0 1883700 -2223.7957 -2223.7957 0.83967271 0.36685283 0.32556425 1.8266011 -2223.7957 0 1883800 -2223.7957 -2223.7957 -6.1273066 1.2674794 -13.570238 -6.0791613 -2223.7957 0 1883900 -2223.7957 -2223.7957 -0.098375881 -0.1468584 0.020013283 -0.16828253 -2223.7957 0 1884000 -2223.7957 -2223.7957 -0.14320854 -0.0939254 -0.096965045 -0.23873517 -2223.7957 0 1884100 -2223.7957 -2223.7957 0.030120391 0.29748424 -0.049599783 -0.15752328 -2223.7957 0 1884200 -2223.7957 -2223.7957 -0.0047459751 -0.0045763963 -0.0072055975 -0.0024559315 -2223.7957 0 1884300 -2223.7957 -2223.7957 -0.0020892576 -0.0017393117 -0.0039561298 -0.0005723313 -2223.7957 0 1884400 -2223.7957 -2223.7957 -3.5053787e-05 -6.386402e-05 -8.5636622e-06 -3.2733681e-05 -2223.7957 0 1884500 -2223.7957 -2223.7957 1.0158336e-05 1.1648667e-05 8.6412736e-06 1.0185067e-05 -2223.7957 0 1884598 -2223.7957 -2223.7957 2.2747238e-07 4.3998115e-07 6.2537895e-07 -3.8294296e-07 -2223.7957 0 Loop time of 3.12043 on 1 procs for 1227 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 = -2223.56019423 -2223.79571183 -2223.79571183 Force two-norm initial, final = 30.0567 2.86479e-09 Force max component initial, final = 29.4708 2.06563e-09 Final line search alpha, max atom move = 1 2.06563e-09 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1212 | 2.1212 | 2.1212 | 0.0 | 67.98 Neigh | 0.60995 | 0.60995 | 0.60995 | 0.0 | 19.55 Comm | 0.11486 | 0.11486 | 0.11486 | 0.0 | 3.68 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.04 Other | | 0.2728 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48351 ave 48351 max 48351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48351 Ave neighs/atom = 416.819 Neighbor list builds = 373 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884598 -2222.0827 -2222.0827 2681.3156 -138.39406 -34.980513 8217.3215 -2222.0827 0 1884600 -2222.0948 -2222.0948 -86.248164 313.54549 351.0876 -923.37758 -2222.0948 0 1884700 -2222.2771 -2222.2771 76.793098 292.6574 170.51004 -232.78814 -2222.2771 0 1884800 -2222.2801 -2222.2801 -79.287052 35.254875 -117.59709 -155.51894 -2222.2801 0 1884900 -2222.2802 -2222.2802 -0.69381303 1.5092457 -1.2983512 -2.2923336 -2222.2802 0 1885000 -2222.2803 -2222.2803 0.63907274 -0.91439793 2.4722251 0.35939106 -2222.2803 0 1885100 -2222.2803 -2222.2803 -1.0282037 -2.3089418 -0.069076424 -0.70659281 -2222.2803 0 1885200 -2222.2803 -2222.2803 0.059536451 -0.32811008 0.058818643 0.44790079 -2222.2803 0 1885246 -2222.2803 -2222.2803 -0.038676799 0.084845537 -0.074386013 -0.12648992 -2222.2803 0 Loop time of 2.7522 on 1 procs for 648 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 = -2222.08271049 -2222.28027868 -2222.28027868 Force two-norm initial, final = 27.6654 0.000693754 Force max component initial, final = 27.1436 0.000417812 Final line search alpha, max atom move = 1 0.000417812 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5223 | 1.5223 | 1.5223 | 0.0 | 55.31 Neigh | 0.91488 | 0.91488 | 0.91488 | 0.0 | 33.24 Comm | 0.12075 | 0.12075 | 0.12075 | 0.0 | 4.39 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.03 Other | | 0.1934 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48327 ave 48327 max 48327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48327 Ave neighs/atom = 416.612 Neighbor list builds = 485 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885246 -2220.8042 -2220.8042 2386.2716 -215.01866 0.73518088 7373.0982 -2220.8042 0 1885300 -2220.9556 -2220.9556 -85.417073 125.0797 302.05875 -683.38968 -2220.9556 0 1885400 -2220.9597 -2220.9597 -22.94317 78.079585 -96.642594 -50.266501 -2220.9597 0 1885500 -2220.961 -2220.961 7.285488 4.9856195 1.7961617 15.074683 -2220.961 0 1885600 -2220.961 -2220.961 2.6522051 1.3241161 -2.0264479 8.6589471 -2220.961 0 1885700 -2220.961 -2220.961 -0.25929663 -0.15227658 -0.69730431 0.071691016 -2220.961 0 1885800 -2220.961 -2220.961 -0.045188916 -0.44893449 0.30458766 0.0087800752 -2220.961 0 1885900 -2220.961 -2220.961 -0.14830766 -0.36251629 0.094882863 -0.17728955 -2220.961 0 1886000 -2220.961 -2220.961 -0.19280559 -0.18909171 -0.055148161 -0.3341769 -2220.961 0 1886100 -2220.961 -2220.961 0.015268495 0.02107425 0.013619044 0.011112191 -2220.961 0 1886118 -2220.961 -2220.961 -0.0043304944 -0.011022156 -0.0045948763 0.0026255491 -2220.961 0 Loop time of 3.11302 on 1 procs for 872 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 = -2220.80424224 -2220.96101699 -2220.96101699 Force two-norm initial, final = 24.8211 6.24104e-05 Force max component initial, final = 24.369 3.64514e-05 Final line search alpha, max atom move = 1 3.64514e-05 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.071 | 2.071 | 2.071 | 0.0 | 66.53 Neigh | 0.70334 | 0.70334 | 0.70334 | 0.0 | 22.59 Comm | 0.12529 | 0.12529 | 0.12529 | 0.0 | 4.02 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.03 Other | | 0.2123 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 378 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886118 -2219.7233 -2219.7233 1991.0341 -326.58325 26.098162 6273.5873 -2219.7233 0 1886200 -2219.8372 -2219.8372 23.627207 212.66185 -176.70803 34.927797 -2219.8372 0 1886300 -2219.8393 -2219.8393 -9.2330454 -5.7552125 -1.9723304 -19.971593 -2219.8393 0 1886400 -2219.8394 -2219.8394 -2.9618708 -1.7798569 -2.5940591 -4.5116964 -2219.8394 0 1886500 -2219.8394 -2219.8394 -2.4658726 0.67369935 -4.126805 -3.9445122 -2219.8394 0 1886600 -2219.8394 -2219.8394 -0.29620352 0.10029651 -0.97351766 -0.015389414 -2219.8394 0 1886700 -2219.8394 -2219.8394 -0.5001929 -0.33503863 -0.78837542 -0.37716466 -2219.8394 0 1886800 -2219.8394 -2219.8394 -0.019992815 -0.0099912512 -0.054461417 0.0044742245 -2219.8394 0 1886887 -2219.8394 -2219.8394 0.095496414 0.057935918 0.1612583 0.067295024 -2219.8394 0 Loop time of 1.99246 on 1 procs for 769 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 = -2219.72329868 -2219.83942492 -2219.83942492 Force two-norm initial, final = 21.148 0.000618504 Force max component initial, final = 20.746 0.000533482 Final line search alpha, max atom move = 1 0.000533482 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.191 | 1.191 | 1.191 | 0.0 | 59.78 Neigh | 0.55811 | 0.55811 | 0.55811 | 0.0 | 28.01 Comm | 0.083181 | 0.083181 | 0.083181 | 0.0 | 4.17 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.05 Other | | 0.159 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 412 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886887 -2218.8261 -2218.8261 1638.5111 -359.69124 31.634397 5243.5902 -2218.8261 0 1886900 -2218.8918 -2218.8918 78.671812 115.02113 116.31966 4.6746477 -2218.8918 0 1887000 -2218.9068 -2218.9068 53.794249 177.07149 97.73258 -113.42133 -2218.9068 0 1887100 -2218.908 -2218.908 6.8298366 6.9057155 1.4922495 12.091545 -2218.908 0 1887200 -2218.9081 -2218.9081 3.3749131 7.0020227 1.1907086 1.9320079 -2218.9081 0 1887300 -2218.9081 -2218.9081 1.2774001 -0.11424999 4.3995179 -0.45306773 -2218.9081 0 1887400 -2218.9081 -2218.9081 0.29185392 0.13105312 0.81745202 -0.072943372 -2218.9081 0 1887500 -2218.9081 -2218.9081 -0.0026990132 -0.008913895 0.0060270005 -0.0052101452 -2218.9081 0 1887541 -2218.9081 -2218.9081 9.688762e-05 0.00063302059 -0.0073226514 0.0069802937 -2218.9081 0 Loop time of 2.55698 on 1 procs for 654 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 = -2218.82612543 -2218.90814226 -2218.90814226 Force two-norm initial, final = 17.6948 6.99023e-05 Force max component initial, final = 17.348 2.42349e-05 Final line search alpha, max atom move = 1 2.42349e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4153 | 1.4153 | 1.4153 | 0.0 | 55.35 Neigh | 0.71651 | 0.71651 | 0.71651 | 0.0 | 28.02 Comm | 0.10089 | 0.10089 | 0.10089 | 0.0 | 3.95 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.03 Other | | 0.3233 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 382 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887541 -2218.1042 -2218.1042 1328.014 -304.73902 41.69669 4247.0842 -2218.1042 0 1887600 -2218.1567 -2218.1567 13.827009 5.6081061 6.9430892 28.929832 -2218.1567 0 1887700 -2218.1585 -2218.1585 11.592157 52.3195 10.704992 -28.248019 -2218.1585 0 1887800 -2218.1586 -2218.1586 -1.9479607 14.44819 -17.173012 -3.1190598 -2218.1586 0 1887900 -2218.1586 -2218.1586 10.014969 12.487095 15.639862 1.9179505 -2218.1586 0 1888000 -2218.1586 -2218.1586 -0.25932769 -0.48802786 -0.09000972 -0.19994549 -2218.1586 0 1888100 -2218.1586 -2218.1586 -0.14087221 -1.3242026 -3.7930969 4.6946829 -2218.1586 0 1888200 -2218.1586 -2218.1586 0.28474961 0.44679346 -1.7633567 2.1708121 -2218.1586 0 1888256 -2218.1586 -2218.1586 -0.20649848 0.014525391 -0.37402993 -0.2599909 -2218.1586 0 Loop time of 1.83007 on 1 procs for 715 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 = -2218.10421092 -2218.15859556 -2218.15859556 Force two-norm initial, final = 14.3359 0.0015169 Force max component initial, final = 14.0567 0.0012383 Final line search alpha, max atom move = 1 0.0012383 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98854 | 0.98854 | 0.98854 | 0.0 | 54.02 Neigh | 0.59115 | 0.59115 | 0.59115 | 0.0 | 32.30 Comm | 0.094637 | 0.094637 | 0.094637 | 0.0 | 5.17 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.04 Other | | 0.1548 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 440 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888256 -2217.5489 -2217.5489 990.543 -289.84421 4.8878452 3256.5853 -2217.5489 0 1888300 -2217.5795 -2217.5795 214.5924 342.96001 -82.946398 383.7636 -2217.5795 0 1888400 -2217.5814 -2217.5814 3.0640714 3.343973 3.2680598 2.5801814 -2217.5814 0 1888500 -2217.5814 -2217.5814 1.3011215 8.3839382 -8.2498265 3.769253 -2217.5814 0 1888600 -2217.5814 -2217.5814 -0.7053306 -1.4994111 -0.1817784 -0.43480232 -2217.5814 0 1888700 -2217.5814 -2217.5814 0.51335189 -1.8837459 1.2251751 2.1986265 -2217.5814 0 1888800 -2217.5814 -2217.5814 -0.30651152 -0.54960954 -0.29269223 -0.077232806 -2217.5814 0 1888900 -2217.5814 -2217.5814 -0.16729892 -0.20210751 0.50683046 -0.80661973 -2217.5814 0 1888962 -2217.5814 -2217.5814 -0.058848244 -0.051611669 -0.087596913 -0.037336148 -2217.5814 0 Loop time of 1.35681 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.54887338 -2217.58143964 -2217.58143964 Force two-norm initial, final = 11.0087 0.000714227 Force max component initial, final = 10.782 0.000290084 Final line search alpha, max atom move = 1 0.000290084 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85552 | 0.85552 | 0.85552 | 0.0 | 63.05 Neigh | 0.32644 | 0.32644 | 0.32644 | 0.0 | 24.06 Comm | 0.059699 | 0.059699 | 0.059699 | 0.0 | 4.40 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.06 Other | | 0.1142 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 320 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888962 -2217.1514 -2217.1514 708.52116 -206.92579 20.70628 2311.783 -2217.1514 0 1889000 -2217.1667 -2217.1667 25.036839 27.330728 115.4941 -67.714309 -2217.1667 0 1889100 -2217.1682 -2217.1682 1.8821675 -13.963212 -12.474064 32.083779 -2217.1682 0 1889200 -2217.1682 -2217.1682 7.9983464 12.490044 11.198285 0.3067099 -2217.1682 0 1889300 -2217.1682 -2217.1682 0.028194961 -0.13443434 0.028028469 0.19099075 -2217.1682 0 1889400 -2217.1682 -2217.1682 -0.015565287 -0.021759697 0.042116981 -0.067053144 -2217.1682 0 1889500 -2217.1682 -2217.1682 -0.0079024392 -0.049356004 -0.0067815144 0.032430201 -2217.1682 0 1889600 -2217.1682 -2217.1682 -0.0063425635 0.0078461403 0.010856194 -0.037730024 -2217.1682 0 1889700 -2217.1682 -2217.1682 9.9629522e-05 0.015784554 -0.017513848 0.0020281825 -2217.1682 0 1889701 -2217.1682 -2217.1682 0.010932497 -0.028425726 0.030242698 0.030980518 -2217.1682 0 Loop time of 1.42555 on 1 procs for 739 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 = -2217.15140305 -2217.16821595 -2217.16821595 Force two-norm initial, final = 7.8174 0.00019845 Force max component initial, final = 7.65584 0.000102597 Final line search alpha, max atom move = 1 0.000102597 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96741 | 0.96741 | 0.96741 | 0.0 | 67.86 Neigh | 0.27899 | 0.27899 | 0.27899 | 0.0 | 19.57 Comm | 0.058036 | 0.058036 | 0.058036 | 0.0 | 4.07 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.06 Other | | 0.1201 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 274 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889701 -2216.9065 -2216.9065 413.22708 -159.47814 -2.3516186 1401.511 -2216.9065 0 1889800 -2216.9127 -2216.9127 -3.8994174 2.3954566 20.112958 -34.206667 -2216.9127 0 1889900 -2216.9128 -2216.9128 2.5667348 -1.9005137 5.3735095 4.2272086 -2216.9128 0 1890000 -2216.9128 -2216.9128 0.62115479 -0.63866014 2.1676226 0.33450189 -2216.9128 0 1890100 -2216.9128 -2216.9128 -0.25730729 -0.24887851 -0.3004443 -0.22259908 -2216.9128 0 1890200 -2216.9128 -2216.9128 -0.17147019 0.142234 -0.21252923 -0.44411535 -2216.9128 0 1890300 -2216.9128 -2216.9128 -0.024906267 -0.043957728 0.014918045 -0.045679118 -2216.9128 0 1890400 -2216.9128 -2216.9128 0.0045356629 0.084734692 0.030268623 -0.10139633 -2216.9128 0 1890500 -2216.9128 -2216.9128 0.0020307502 -0.0074010243 0.0055356106 0.0079576643 -2216.9128 0 1890600 -2216.9128 -2216.9128 -0.002425975 -0.013160896 -0.00095737621 0.0068403473 -2216.9128 0 1890700 -2216.9128 -2216.9128 0.0083548801 0.012026534 0.0046658353 0.008372271 -2216.9128 0 1890800 -2216.9128 -2216.9128 -0.00049592308 -0.0032985575 0.0003122836 0.0014985047 -2216.9128 0 1890900 -2216.9128 -2216.9128 -3.4377892e-06 -3.4177492e-06 -2.9807285e-06 -3.9148899e-06 -2216.9128 0 1890939 -2216.9128 -2216.9128 -1.2536098e-07 1.9893262e-08 5.8449339e-07 -9.8046959e-07 -2216.9128 0 Loop time of 2.40788 on 1 procs for 1238 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 = -2216.90646313 -2216.91283034 -2216.91283034 Force two-norm initial, final = 4.75202 3.89373e-09 Force max component initial, final = 4.64219 3.24759e-09 Final line search alpha, max atom move = 1 3.24759e-09 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7402 | 1.7402 | 1.7402 | 0.0 | 72.27 Neigh | 0.24885 | 0.24885 | 0.24885 | 0.0 | 10.33 Comm | 0.14622 | 0.14622 | 0.14622 | 0.0 | 6.07 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.01 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.06 Other | | 0.2709 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 235 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890939 -2216.8114 -2216.8114 183.30921 -23.474062 2.5837848 570.81792 -2216.8114 0 1891000 -2216.8123 -2216.8123 -12.225724 -28.958855 -12.62863 4.9103125 -2216.8123 0 1891100 -2216.8124 -2216.8124 -0.95199431 3.292911 -2.1020704 -4.0468235 -2216.8124 0 1891200 -2216.8124 -2216.8124 0.04444836 -1.9215907 1.1816131 0.87332272 -2216.8124 0 1891300 -2216.8124 -2216.8124 -0.29811071 -0.33069246 0.18613472 -0.7497744 -2216.8124 0 1891400 -2216.8124 -2216.8124 0.03599538 -0.0057297346 -0.0012613376 0.11497721 -2216.8124 0 1891500 -2216.8124 -2216.8124 0.017692062 -0.013855082 0.015484677 0.051446591 -2216.8124 0 1891507 -2216.8124 -2216.8124 0.0038030254 0.1042491 0.097346028 -0.19018606 -2216.8124 0 Loop time of 1.05415 on 1 procs for 568 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 = -2216.8113533 -2216.81238655 -2216.81238655 Force two-norm initial, final = 1.92329 0.000886246 Force max component initial, final = 1.89092 0.000630022 Final line search alpha, max atom move = 1 0.000630022 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72902 | 0.72902 | 0.72902 | 0.0 | 69.16 Neigh | 0.19859 | 0.19859 | 0.19859 | 0.0 | 18.84 Comm | 0.040581 | 0.040581 | 0.040581 | 0.0 | 3.85 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.06 Other | | 0.08523 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 192 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891507 -2216.8635 -2216.8635 -59.00928 48.698226 22.719986 -248.44605 -2216.8635 0 1891600 -2216.8638 -2216.8638 -2.4936089 -2.5444878 -3.6689543 -1.2673848 -2216.8638 0 1891700 -2216.8638 -2216.8638 -2.8448939 0.59953985 -5.2639753 -3.8702461 -2216.8638 0 1891800 -2216.8638 -2216.8638 -0.15821695 -0.19657711 -0.31693119 0.03885745 -2216.8638 0 1891900 -2216.8638 -2216.8638 -0.0077121468 -0.0019252582 -0.0072891632 -0.013922019 -2216.8638 0 1892000 -2216.8638 -2216.8638 0.0097139978 -0.0034676192 0.0077788272 0.024830785 -2216.8638 0 1892100 -2216.8638 -2216.8638 0.0014403892 -0.0044522085 0.0046674065 0.0041059697 -2216.8638 0 1892200 -2216.8638 -2216.8638 0.0033130922 0.0040194634 0.002749516 0.0031702972 -2216.8638 0 1892243 -2216.8638 -2216.8638 -0.00033558158 -0.00041650714 -0.00031515508 -0.00027508252 -2216.8638 0 Loop time of 1.23697 on 1 procs for 736 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 = -2216.86352783 -2216.86376896 -2216.86376896 Force two-norm initial, final = 0.858444 2.33659e-06 Force max component initial, final = 0.823056 1.37978e-06 Final line search alpha, max atom move = 1 1.37978e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88641 | 0.88641 | 0.88641 | 0.0 | 71.66 Neigh | 0.18075 | 0.18075 | 0.18075 | 0.0 | 14.61 Comm | 0.048162 | 0.048162 | 0.048162 | 0.0 | 3.89 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.07 Other | | 0.1207 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 182 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892243 -2217.0639 -2217.0639 -322.75868 93.100971 3.1011624 -1064.4782 -2217.0639 0 1892300 -2217.0677 -2217.0677 -17.788217 -58.030941 34.920328 -30.254038 -2217.0677 0 1892400 -2217.0678 -2217.0678 0.76986087 -1.5088022 2.7284042 1.0899807 -2217.0678 0 1892500 -2217.0678 -2217.0678 0.69396608 2.8942502 -0.61254393 -0.199808 -2217.0678 0 1892600 -2217.0678 -2217.0678 -0.32556334 -0.15020804 -0.89050945 0.064027463 -2217.0678 0 1892700 -2217.0679 -2217.0679 -0.19703464 -0.41512477 -0.22441724 0.048438101 -2217.0679 0 1892800 -2217.0679 -2217.0679 0.17579687 0.29396499 0.19673211 0.036693512 -2217.0679 0 1892900 -2217.0679 -2217.0679 -0.060992227 -0.051742956 -0.23512652 0.10389279 -2217.0679 0 1893000 -2217.0679 -2217.0679 -0.012077698 -0.0012075752 -5.5778978e-05 -0.03496974 -2217.0679 0 1893100 -2217.0679 -2217.0679 -0.00057212566 -0.0018643952 0.0038771971 -0.0037291789 -2217.0679 0 1893200 -2217.0679 -2217.0679 -1.678725e-06 9.5830677e-06 -7.8810545e-06 -6.7381881e-06 -2217.0679 0 1893231 -2217.0679 -2217.0679 8.7376494e-07 1.2411068e-06 6.1301843e-07 7.671696e-07 -2217.0679 0 Loop time of 1.77582 on 1 procs for 988 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 = -2217.0638952 -2217.06785006 -2217.06785006 Force two-norm initial, final = 3.60183 5.65628e-09 Force max component initial, final = 3.52635 4.11108e-09 Final line search alpha, max atom move = 1 4.11108e-09 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3432 | 1.3432 | 1.3432 | 0.0 | 75.64 Neigh | 0.20351 | 0.20351 | 0.20351 | 0.0 | 11.46 Comm | 0.06998 | 0.06998 | 0.06998 | 0.0 | 3.94 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.06 Other | | 0.1578 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 190 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893231 -2217.4153 -2217.4153 -599.3444 153.26321 -35.190235 -1916.1062 -2217.4153 0 1893300 -2217.4274 -2217.4274 16.283672 141.88277 -114.19858 21.166832 -2217.4274 0 1893400 -2217.4277 -2217.4277 9.4637779 -8.0553067 22.547057 13.899583 -2217.4277 0 1893500 -2217.4278 -2217.4278 -0.51179848 -1.1736073 -0.92366088 0.56187273 -2217.4278 0 1893600 -2217.4278 -2217.4278 -0.57746097 0.61863326 -0.85221956 -1.4987966 -2217.4278 0 1893700 -2217.4278 -2217.4278 0.70310511 0.90588355 0.80525052 0.39818125 -2217.4278 0 1893800 -2217.4278 -2217.4278 -0.19426827 -0.47713322 0.10971538 -0.21538698 -2217.4278 0 1893900 -2217.4278 -2217.4278 0.45643077 0.019091236 0.66350684 0.68669425 -2217.4278 0 1894000 -2217.4278 -2217.4278 -0.13120861 -0.18395654 -0.084536218 -0.12513308 -2217.4278 0 1894100 -2217.4278 -2217.4278 -0.02126216 -0.035220617 -0.021338033 -0.0072278304 -2217.4278 0 1894200 -2217.4278 -2217.4278 0.0011151252 -0.00070747528 -0.00031204091 0.0043648917 -2217.4278 0 1894300 -2217.4278 -2217.4278 -3.8785122e-05 -0.00013712958 9.2849563e-05 -7.2075354e-05 -2217.4278 0 1894304 -2217.4278 -2217.4278 -8.2820167e-05 -6.4343022e-05 -9.4230532e-05 -8.9886947e-05 -2217.4278 0 Loop time of 2.05641 on 1 procs for 1073 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 = -2217.41533897 -2217.42776206 -2217.42776206 Force two-norm initial, final = 6.47297 5.09361e-07 Force max component initial, final = 6.347 3.12087e-07 Final line search alpha, max atom move = 1 3.12087e-07 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4996 | 1.4996 | 1.4996 | 0.0 | 72.92 Neigh | 0.29397 | 0.29397 | 0.29397 | 0.0 | 14.30 Comm | 0.082181 | 0.082181 | 0.082181 | 0.0 | 4.00 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.06 Other | | 0.1793 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 304 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894304 -2217.9239 -2217.9239 -820.89726 231.90932 -17.044524 -2677.5566 -2217.9239 0 1894400 -2217.9488 -2217.9488 15.637071 11.825745 19.858045 15.227424 -2217.9488 0 1894500 -2217.949 -2217.949 -2.1503181 -8.763218 1.4888663 0.82339745 -2217.949 0 1894600 -2217.949 -2217.949 2.1512772 4.85589 -2.9046648 4.5026064 -2217.949 0 1894700 -2217.949 -2217.949 -0.11623399 -0.65742772 -0.66930704 0.9780328 -2217.949 0 1894800 -2217.949 -2217.949 -0.017637019 0.16789433 -0.40872709 0.18792171 -2217.949 0 1894900 -2217.949 -2217.949 -0.032758325 0.051601149 0.018913281 -0.16878941 -2217.949 0 1895000 -2217.949 -2217.949 -0.06013992 -0.078504499 -0.055917465 -0.045997795 -2217.949 0 1895100 -2217.949 -2217.949 -0.040164807 -0.029163555 -0.017520905 -0.07380996 -2217.949 0 1895113 -2217.949 -2217.949 0.0038376732 -0.020176327 0.040254892 -0.0085655457 -2217.949 0 Loop time of 1.34081 on 1 procs for 809 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.923914 -2217.94904533 -2217.94904533 Force two-norm initial, final = 9.0517 0.000155721 Force max component initial, final = 8.86778 0.000133292 Final line search alpha, max atom move = 1 0.000133292 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90648 | 0.90648 | 0.90648 | 0.0 | 67.61 Neigh | 0.2644 | 0.2644 | 0.2644 | 0.0 | 19.72 Comm | 0.055071 | 0.055071 | 0.055071 | 0.0 | 4.11 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.06 Other | | 0.1139 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 274 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895113 -2218.5969 -2218.5969 -1081.397 261.71328 -27.341114 -3478.5631 -2218.5969 0 1895200 -2218.6392 -2218.6392 30.735953 88.386252 -30.19931 34.020918 -2218.6392 0 1895300 -2218.6398 -2218.6398 1.5555873 1.8463055 1.0348879 1.7855685 -2218.6398 0 1895400 -2218.6398 -2218.6398 -1.3084627 -1.3330313 -1.5854215 -1.0069353 -2218.6398 0 1895500 -2218.6398 -2218.6398 0.71617991 0.61777428 0.81345191 0.71731352 -2218.6398 0 1895600 -2218.6398 -2218.6398 0.043100626 -0.013906117 0.07638076 0.066827235 -2218.6398 0 1895700 -2218.6398 -2218.6398 0.12187479 0.11309878 0.13109945 0.12142613 -2218.6398 0 1895800 -2218.6398 -2218.6398 0.05950392 0.032317165 0.085334704 0.060859891 -2218.6398 0 1895897 -2218.6398 -2218.6398 0.011194581 0.023452307 0.010858382 -0.00072694518 -2218.6398 0 Loop time of 1.42781 on 1 procs for 784 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 = -2218.59692278 -2218.63983181 -2218.63983181 Force two-norm initial, final = 11.7462 0.000115531 Force max component initial, final = 11.5179 7.76276e-05 Final line search alpha, max atom move = 1 7.76276e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90896 | 0.90896 | 0.90896 | 0.0 | 63.66 Neigh | 0.33746 | 0.33746 | 0.33746 | 0.0 | 23.64 Comm | 0.058541 | 0.058541 | 0.058541 | 0.0 | 4.10 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.06 Other | | 0.1219 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 352 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895897 -2219.4434 -2219.4434 -1348.9636 271.62956 -54.732033 -4263.7883 -2219.4434 0 1895900 -2219.4478 -2219.4478 349.60778 -864.05351 -384.83324 2297.7101 -2219.4478 0 1896000 -2219.508 -2219.508 -197.07286 -26.555925 -533.91948 -30.743161 -2219.508 0 1896100 -2219.5089 -2219.5089 7.6255922 10.374598 9.671469 2.8307093 -2219.5089 0 1896200 -2219.509 -2219.509 -1.8148857 -5.8578711 3.8323553 -3.4191413 -2219.509 0 1896300 -2219.509 -2219.509 -0.39894411 -0.84096476 0.13329083 -0.48915839 -2219.509 0 1896400 -2219.509 -2219.509 -0.046690731 0.54245306 0.018346895 -0.70087215 -2219.509 0 1896500 -2219.509 -2219.509 -0.53295328 0.55603236 -1.9859194 -0.16897279 -2219.509 0 1896600 -2219.509 -2219.509 0.050965805 1.2328166 -0.16945089 -0.91046833 -2219.509 0 1896700 -2219.509 -2219.509 0.045870223 0.088902104 0.048278473 0.00043009168 -2219.509 0 1896800 -2219.509 -2219.509 0.01322293 0.053979661 -0.038091158 0.023780287 -2219.509 0 1896900 -2219.509 -2219.509 -0.00019291161 0.00071433658 0.01485462 -0.016147691 -2219.509 0 1897000 -2219.509 -2219.509 -0.00056001475 -0.0010514761 -0.00088383508 0.00025526694 -2219.509 0 1897010 -2219.509 -2219.509 -0.0027258576 -0.0024679189 -0.0025436923 -0.0031659617 -2219.509 0 Loop time of 2.07431 on 1 procs for 1113 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 = -2219.44335694 -2219.50901682 -2219.50901682 Force two-norm initial, final = 14.3851 1.57382e-05 Force max component initial, final = 14.1136 1.04796e-05 Final line search alpha, max atom move = 1 1.04796e-05 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.346 | 1.346 | 1.346 | 0.0 | 64.89 Neigh | 0.46371 | 0.46371 | 0.46371 | 0.0 | 22.35 Comm | 0.094527 | 0.094527 | 0.094527 | 0.0 | 4.56 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.06 Other | | 0.1686 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 476 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897010 -2220.4729 -2220.4729 -1579.6969 268.2473 -12.559098 -4994.779 -2220.4729 0 1897100 -2220.5639 -2220.5639 -66.835253 -21.178059 -79.895691 -99.43201 -2220.5639 0 1897200 -2220.5656 -2220.5656 9.8284411 -24.373616 11.663596 42.195344 -2220.5656 0 1897300 -2220.5656 -2220.5656 -2.2344371 4.2653928 -1.3372691 -9.631435 -2220.5656 0 1897400 -2220.5657 -2220.5657 -1.5113546 -1.646142 -1.6149374 -1.2729845 -2220.5657 0 1897500 -2220.5657 -2220.5657 9.1756454 18.080681 4.2165778 5.2296773 -2220.5657 0 1897600 -2220.5657 -2220.5657 0.68718928 1.5456392 0.67259014 -0.15666147 -2220.5657 0 1897700 -2220.5657 -2220.5657 0.2123735 0.30954607 0.38444763 -0.056873208 -2220.5657 0 1897800 -2220.5657 -2220.5657 -0.082818847 -0.040965201 0.45776326 -0.6652546 -2220.5657 0 1897900 -2220.5657 -2220.5657 0.014847571 0.0011601007 0.016039006 0.027343606 -2220.5657 0 1898000 -2220.5657 -2220.5657 0.0026227896 -0.010374381 -0.018886079 0.037128829 -2220.5657 0 1898100 -2220.5657 -2220.5657 0.050759776 -0.059832904 -0.070816085 0.28292832 -2220.5657 0 1898101 -2220.5657 -2220.5657 0.0017681784 0.02487489 -0.0177294 -0.0018409544 -2220.5657 0 Loop time of 2.05074 on 1 procs for 1091 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 = -2220.47289492 -2220.56566607 -2220.56566607 Force two-norm initial, final = 16.8416 0.000117638 Force max component initial, final = 16.527 8.22668e-05 Final line search alpha, max atom move = 1 8.22668e-05 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3118 | 1.3118 | 1.3118 | 0.0 | 63.97 Neigh | 0.49087 | 0.49087 | 0.49087 | 0.0 | 23.94 Comm | 0.08447 | 0.08447 | 0.08447 | 0.0 | 4.12 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.06 Other | | 0.1622 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 491 Dangerous builds = 325 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898101 -2221.6933 -2221.6933 -1807.6861 248.98849 26.652321 -5698.6991 -2221.6933 0 1898200 -2221.8161 -2221.8161 -360.43842 -529.86866 -368.79027 -182.65634 -2221.8161 0 1898300 -2221.8173 -2221.8173 -5.7904606 -3.6279475 -6.1697903 -7.5736441 -2221.8173 0 1898400 -2221.8173 -2221.8173 -2.819072 -22.301857 -6.392007 20.236648 -2221.8173 0 1898500 -2221.8173 -2221.8173 -0.44399177 -0.39626944 -0.29345411 -0.64225178 -2221.8173 0 1898600 -2221.8173 -2221.8173 0.05687601 -0.027158133 0.11101023 0.086775933 -2221.8173 0 1898700 -2221.8173 -2221.8173 -0.19006433 -0.59782711 0.14728307 -0.11964896 -2221.8173 0 1898776 -2221.8173 -2221.8173 0.16657347 0.027466242 0.31755084 0.15470332 -2221.8173 0 Loop time of 1.3722 on 1 procs for 675 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.69327202 -2221.81734304 -2221.81734304 Force two-norm initial, final = 19.2064 0.00130632 Force max component initial, final = 18.8478 0.0010498 Final line search alpha, max atom move = 1 0.0010498 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81306 | 0.81306 | 0.81306 | 0.0 | 59.25 Neigh | 0.39894 | 0.39894 | 0.39894 | 0.0 | 29.07 Comm | 0.057282 | 0.057282 | 0.057282 | 0.0 | 4.17 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.05 Other | | 0.102 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 380 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898776 -2223.1072 -2223.1072 -2095.1739 117.15591 23.624026 -6426.3016 -2223.1072 0 1898800 -2223.2503 -2223.2503 122.69962 -27.889158 -73.986237 469.97427 -2223.2503 0 1898900 -2223.2656 -2223.2656 13.127317 76.634089 -6.3524967 -30.899641 -2223.2656 0 1899000 -2223.2664 -2223.2664 4.5382348 11.603471 -2.2057817 4.2170148 -2223.2664 0 1899100 -2223.2664 -2223.2664 1.8875022 -3.6396896 4.9264994 4.3756968 -2223.2664 0 1899200 -2223.2665 -2223.2665 0.67123297 0.72031335 1.9075647 -0.61417909 -2223.2665 0 1899300 -2223.2665 -2223.2665 0.008696053 -0.15475207 -0.029081332 0.20992156 -2223.2665 0 1899400 -2223.2665 -2223.2665 0.28249232 0.31110791 -0.069337377 0.60570642 -2223.2665 0 1899500 -2223.2665 -2223.2665 -0.32152514 -0.66887348 -0.34778763 0.052085681 -2223.2665 0 1899600 -2223.2665 -2223.2665 -0.025881157 -0.0028850681 -0.050005579 -0.024752824 -2223.2665 0 1899700 -2223.2665 -2223.2665 -0.088161961 -0.15279761 -0.044711811 -0.066976462 -2223.2665 0 1899800 -2223.2665 -2223.2665 -0.095747503 -0.1806249 -0.015469258 -0.091148353 -2223.2665 0 1899900 -2223.2665 -2223.2665 0.018702882 -0.0039014163 0.022705116 0.037304946 -2223.2665 0 1900000 -2223.2665 -2223.2665 0.0093172172 0.026010592 -0.013231488 0.015172548 -2223.2665 0 1900100 -2223.2665 -2223.2665 0.015036312 -0.0041844059 -0.0014166425 0.050709983 -2223.2665 0 1900180 -2223.2665 -2223.2665 0.014713859 0.0072130999 0.021538493 0.015389983 -2223.2665 0 Loop time of 2.24008 on 1 procs for 1404 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.10721028 -2223.26645619 -2223.26645619 Force two-norm initial, final = 21.6331 0.000112252 Force max component initial, final = 21.2436 7.11645e-05 Final line search alpha, max atom move = 1 7.11645e-05 Iterations, force evaluations = 1404 2808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5903 | 1.5903 | 1.5903 | 0.0 | 70.99 Neigh | 0.3555 | 0.3555 | 0.3555 | 0.0 | 15.87 Comm | 0.090403 | 0.090403 | 0.090403 | 0.0 | 4.04 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.02 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.06 Other | | 0.2021 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 368 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900180 -2224.7073 -2224.7073 -2290.9598 2.3256693 56.749187 -6931.9542 -2224.7073 0 1900200 -2224.8696 -2224.8696 -90.805786 -242.12691 -235.15559 204.86513 -2224.8696 0 1900300 -2224.8949 -2224.8949 -99.815987 -214.77272 12.589638 -97.264883 -2224.8949 0 1900400 -2224.8981 -2224.8981 5.7756813 -23.81382 -15.407825 56.548689 -2224.8981 0 1900500 -2224.8983 -2224.8983 9.2067536 21.86946 5.5419297 0.20887107 -2224.8983 0 1900600 -2224.8983 -2224.8983 0.093286662 -3.6965592 7.4004264 -3.4240072 -2224.8983 0 1900700 -2224.8983 -2224.8983 -4.187051 -6.3434801 -6.3666928 0.14901978 -2224.8983 0 1900800 -2224.8983 -2224.8983 -0.053592984 -0.019412428 0.49117418 -0.6325407 -2224.8983 0 1900900 -2224.8984 -2224.8984 0.096510548 0.02233793 0.051765465 0.21542825 -2224.8984 0 1901000 -2224.8984 -2224.8984 0.0085004694 0.0033448511 0.028529622 -0.006373065 -2224.8984 0 1901100 -2224.8984 -2224.8984 0.0017233536 0.00011522703 0.00058813669 0.004466697 -2224.8984 0 1901103 -2224.8984 -2224.8984 -0.0051389224 0.0096528842 -0.010274299 -0.014795353 -2224.8984 0 Loop time of 1.85074 on 1 procs for 923 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 = -2224.7073081 -2224.89835011 -2224.89835011 Force two-norm initial, final = 23.336 7.33393e-05 Force max component initial, final = 22.9022 4.88837e-05 Final line search alpha, max atom move = 1 4.88837e-05 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1159 | 1.1159 | 1.1159 | 0.0 | 60.30 Neigh | 0.50515 | 0.50515 | 0.50515 | 0.0 | 27.29 Comm | 0.078117 | 0.078117 | 0.078117 | 0.0 | 4.22 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.05 Other | | 0.1503 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48287 ave 48287 max 48287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48287 Ave neighs/atom = 416.267 Neighbor list builds = 498 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901103 -2226.4559 -2226.4559 -2454.3328 -218.99381 130.83825 -7274.8428 -2226.4559 0 1901200 -2226.6647 -2226.6647 95.945102 235.11563 234.83269 -182.11302 -2226.6647 0 1901300 -2226.6716 -2226.6716 -15.424083 -79.913276 72.216734 -38.575709 -2226.6716 0 1901400 -2226.6721 -2226.6721 -22.692311 26.424821 -80.304924 -14.196832 -2226.6721 0 1901500 -2226.6721 -2226.6721 -6.8493763 6.194258 -16.801601 -9.9407863 -2226.6721 0 1901600 -2226.6722 -2226.6722 -0.75054615 -18.483967 6.3071333 9.9251958 -2226.6722 0 1901700 -2226.6722 -2226.6722 0.089488622 -0.0063114968 0.16663104 0.10814632 -2226.6722 0 1901800 -2226.6722 -2226.6722 0.013496149 0.023595408 -0.38653955 0.40343259 -2226.6722 0 1901900 -2226.6722 -2226.6722 0.0011182771 0.0012225322 -3.508432e-07 0.00213265 -2226.6722 0 1901915 -2226.6722 -2226.6722 -0.00020066566 0.00099470781 6.6452933e-05 -0.0016631577 -2226.6722 0 Loop time of 1.62341 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.4559345 -2226.67217293 -2226.67217293 Force two-norm initial, final = 24.5034 1.14217e-05 Force max component initial, final = 24.0206 5.49188e-06 Final line search alpha, max atom move = 1 5.49188e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93281 | 0.93281 | 0.93281 | 0.0 | 57.46 Neigh | 0.4979 | 0.4979 | 0.4979 | 0.0 | 30.67 Comm | 0.071041 | 0.071041 | 0.071041 | 0.0 | 4.38 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.05 Other | | 0.1206 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 524 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901915 -2228.2833 -2228.2833 -2492.7217 -482.4266 279.03638 -7274.7748 -2228.2833 0 1902000 -2228.5003 -2228.5003 -78.246498 -52.220783 193.68429 -376.203 -2228.5003 0 1902100 -2228.5029 -2228.5029 39.838586 -16.359723 80.168435 55.707047 -2228.5029 0 1902200 -2228.5031 -2228.5031 -0.53196851 2.1591957 -0.56036689 -3.1947343 -2228.5031 0 1902300 -2228.5031 -2228.5031 1.2021829 1.8765336 -0.28106238 2.0110775 -2228.5031 0 1902400 -2228.5031 -2228.5031 -0.13064894 -0.59181455 0.19628563 0.0035821085 -2228.5031 0 1902446 -2228.5031 -2228.5031 -0.0082443937 -0.023243304 -0.0021487505 0.00065887342 -2228.5031 0 Loop time of 1.18538 on 1 procs for 531 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 = -2228.2833099 -2228.5031363 -2228.5031363 Force two-norm initial, final = 24.5593 0.000155897 Force max component initial, final = 24.0053 7.66431e-05 Final line search alpha, max atom move = 1 7.66431e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61751 | 0.61751 | 0.61751 | 0.0 | 52.09 Neigh | 0.43268 | 0.43268 | 0.43268 | 0.0 | 36.50 Comm | 0.053847 | 0.053847 | 0.053847 | 0.0 | 4.54 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.05 Other | | 0.08065 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 441 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902446 -2230.0505 -2230.0505 -2382.1141 -836.97679 478.99525 -6788.3609 -2230.0505 0 1902500 -2230.2341 -2230.2341 738.83308 65.031572 259.62677 1891.8409 -2230.2341 0 1902600 -2230.244 -2230.244 4.0800061 25.225977 -8.1281437 -4.8578151 -2230.244 0 1902700 -2230.2441 -2230.2441 -1.2335587 7.0030835 -9.9104349 -0.79332463 -2230.2441 0 1902800 -2230.2441 -2230.2441 -5.3362361 -4.3653215 -7.9600511 -3.6833357 -2230.2441 0 1902900 -2230.2442 -2230.2442 -0.13402834 -0.38304312 -0.064810137 0.045768227 -2230.2442 0 1903000 -2230.2442 -2230.2442 -0.097315657 0.35780605 -0.52621659 -0.12353643 -2230.2442 0 1903100 -2230.2442 -2230.2442 -0.0015485086 0.052397519 -0.018387853 -0.038655192 -2230.2442 0 1903200 -2230.2442 -2230.2442 -0.0016546937 -0.013275671 0.021293937 -0.012982347 -2230.2442 0 1903300 -2230.2442 -2230.2442 -0.00064451871 0.0045280069 0.0012542803 -0.0077158433 -2230.2442 0 1903327 -2230.2442 -2230.2442 0.00051111302 0.001737052 0.0016852831 -0.001888996 -2230.2442 0 Loop time of 1.61175 on 1 procs for 881 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 = -2230.05050262 -2230.24415173 -2230.24415173 Force two-norm initial, final = 23.0729 2.01936e-05 Force max component initial, final = 22.3867 6.23024e-06 Final line search alpha, max atom move = 1 6.23024e-06 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0128 | 1.0128 | 1.0128 | 0.0 | 62.84 Neigh | 0.39763 | 0.39763 | 0.39763 | 0.0 | 24.67 Comm | 0.068752 | 0.068752 | 0.068752 | 0.0 | 4.27 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.06 Other | | 0.1314 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 408 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903327 -2231.5624 -2231.5624 -2000.8492 -1203.3685 788.7233 -5587.9025 -2231.5624 0 1903400 -2231.6884 -2231.6884 -99.19155 -24.672727 -278.8568 5.9548768 -2231.6884 0 1903500 -2231.6944 -2231.6944 8.523374 13.332274 -5.7783127 18.016161 -2231.6944 0 1903600 -2231.6946 -2231.6946 -3.08631 -3.5675755 -3.9869791 -1.7043754 -2231.6946 0 1903700 -2231.6946 -2231.6946 1.0481114 -3.8709221 11.990418 -4.9751621 -2231.6946 0 1903800 -2231.6946 -2231.6946 1.0502624 0.47067213 2.1089323 0.57118268 -2231.6946 0 1903900 -2231.6946 -2231.6946 0.72481018 0.5459785 0.78291216 0.84553988 -2231.6946 0 1904000 -2231.6946 -2231.6946 -0.016327032 0.064804246 -0.2591723 0.14538696 -2231.6946 0 1904100 -2231.6946 -2231.6946 -0.010889053 -0.28619301 0.086989764 0.16653609 -2231.6946 0 1904200 -2231.6946 -2231.6946 -0.017842267 0.067528292 -0.12818033 0.007125234 -2231.6946 0 1904300 -2231.6946 -2231.6946 0.061078159 0.025587128 -0.029000406 0.18664775 -2231.6946 0 1904400 -2231.6946 -2231.6946 0.0022528741 0.024527586 0.0067544174 -0.024523381 -2231.6946 0 1904500 -2231.6946 -2231.6946 0.00014347974 -0.00067058504 0.00040962498 0.0006913993 -2231.6946 0 1904541 -2231.6946 -2231.6946 -8.5979764e-06 -3.7240773e-05 -2.5393067e-05 3.6839911e-05 -2231.6946 0 Loop time of 2.18705 on 1 procs for 1214 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 = -2231.56236017 -2231.69461717 -2231.69461717 Force two-norm initial, final = 19.4048 6.75047e-07 Force max component initial, final = 18.4177 1.52783e-07 Final line search alpha, max atom move = 1 1.52783e-07 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4119 | 1.4119 | 1.4119 | 0.0 | 64.56 Neigh | 0.50358 | 0.50358 | 0.50358 | 0.0 | 23.03 Comm | 0.091181 | 0.091181 | 0.091181 | 0.0 | 4.17 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.06 Other | | 0.1788 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 532 Dangerous builds = 379 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904541 -2232.5919 -2232.5919 -1400.2263 -1573.3058 1154.2393 -3781.6123 -2232.5919 0 1904600 -2232.6483 -2232.6483 114.33298 18.806992 203.99369 120.19825 -2232.6483 0 1904700 -2232.6501 -2232.6501 -36.887786 78.927495 -118.72321 -70.867642 -2232.6501 0 1904800 -2232.6502 -2232.6502 -18.62859 -40.230796 -6.9232095 -8.7317653 -2232.6502 0 1904900 -2232.6502 -2232.6502 -0.69695261 -1.3461388 -0.24809684 -0.49662223 -2232.6502 0 1905000 -2232.6502 -2232.6502 -0.52512217 -2.2585693 -3.56429 4.2474929 -2232.6502 0 1905100 -2232.6502 -2232.6502 0.11508768 0.3617361 -0.52182138 0.50534831 -2232.6502 0 1905200 -2232.6502 -2232.6502 -0.32124448 -0.72335198 0.033519204 -0.27390066 -2232.6502 0 1905300 -2232.6502 -2232.6502 0.0062326961 -0.094963479 0.21510958 -0.10144801 -2232.6502 0 1905400 -2232.6502 -2232.6502 0.01137044 0.0091810642 0.016609709 0.0083205478 -2232.6502 0 1905403 -2232.6502 -2232.6502 0.0011848437 0.00053272832 0.0017082703 0.0013135325 -2232.6502 0 Loop time of 1.52981 on 1 procs for 862 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 = -2232.59188829 -2232.65016563 -2232.65016563 Force two-norm initial, final = 14.257 8.49633e-06 Force max component initial, final = 12.4588 5.62533e-06 Final line search alpha, max atom move = 1 5.62533e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99314 | 0.99314 | 0.99314 | 0.0 | 64.92 Neigh | 0.34302 | 0.34302 | 0.34302 | 0.0 | 22.42 Comm | 0.064875 | 0.064875 | 0.064875 | 0.0 | 4.24 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.06 Other | | 0.1277 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 362 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905403 -2232.9934 -2232.9934 -567.97547 -1756.8877 1475.7452 -1422.7839 -2232.9934 0 1905500 -2233.0021 -2233.0021 39.490961 -42.736341 69.941983 91.267241 -2233.0021 0 1905600 -2233.0023 -2233.0023 0.34385803 0.21482385 0.35398694 0.46276331 -2233.0023 0 1905700 -2233.0023 -2233.0023 -1.2836218 -1.8627147 -2.7594724 0.77132165 -2233.0023 0 1905800 -2233.0023 -2233.0023 0.5079992 1.3856617 0.26202402 -0.12368816 -2233.0023 0 1905900 -2233.0023 -2233.0023 -0.087369714 0.015124879 -0.15851209 -0.11872193 -2233.0023 0 1906000 -2233.0023 -2233.0023 -0.0007407189 -0.010975294 0.0033338943 0.0054192426 -2233.0023 0 1906100 -2233.0023 -2233.0023 2.5181717e-07 3.1646387e-06 -5.072825e-07 -1.9019047e-06 -2233.0023 0 1906200 -2233.0023 -2233.0023 1.5215406e-08 -2.3497835e-08 4.6742243e-08 2.2401811e-08 -2233.0023 0 1906231 -2233.0023 -2233.0023 3.265257e-07 7.3746504e-08 3.6698045e-07 5.3885014e-07 -2233.0023 0 Loop time of 1.33864 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.99337225 -2233.00228032 -2233.00228032 Force two-norm initial, final = 8.94498 2.16897e-09 Force max component initial, final = 5.78655 1.77482e-09 Final line search alpha, max atom move = 1 1.77482e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95223 | 0.95223 | 0.95223 | 0.0 | 71.13 Neigh | 0.20909 | 0.20909 | 0.20909 | 0.0 | 15.62 Comm | 0.053877 | 0.053877 | 0.053877 | 0.0 | 4.02 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.07 Other | | 0.1224 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 216 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906231 -2232.7928 -2232.7928 299.09213 -1722.0546 1753.2459 866.08505 -2232.7928 0 1906300 -2232.797 -2232.797 11.693387 -0.5084024 20.920894 14.667671 -2232.797 0 1906400 -2232.7971 -2232.7971 9.6877501 -4.33063 19.760037 13.633844 -2232.7971 0 1906500 -2232.7971 -2232.7971 -0.19283871 -0.018832548 -0.40268498 -0.15699859 -2232.7971 0 1906600 -2232.7971 -2232.7971 0.1184882 0.08988825 0.1667955 0.098780845 -2232.7971 0 1906700 -2232.7971 -2232.7971 0.094827799 0.13950956 0.042108247 0.10286559 -2232.7971 0 1906800 -2232.7971 -2232.7971 0.028049675 0.074452578 -0.031160104 0.040856551 -2232.7971 0 1906869 -2232.7971 -2232.7971 -0.039208066 -0.043177288 0.00031647161 -0.074763381 -2232.7971 0 Loop time of 1.09296 on 1 procs for 638 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 = -2232.79276284 -2232.79707328 -2232.79707328 Force two-norm initial, final = 8.60296 0.000428556 Force max component initial, final = 5.77393 0.000246211 Final line search alpha, max atom move = 1 0.000246211 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7553 | 0.7553 | 0.7553 | 0.0 | 69.11 Neigh | 0.19132 | 0.19132 | 0.19132 | 0.0 | 17.51 Comm | 0.044102 | 0.044102 | 0.044102 | 0.0 | 4.04 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.06 Other | | 0.1014 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 199 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906869 -2233.2581 -2233.2581 -704.06645 -127.27529 -116.77167 -1868.1524 -2233.2581 0 1906900 -2233.271 -2233.271 -61.200449 -73.446488 254.5996 -364.75446 -2233.271 0 1907000 -2233.2721 -2233.2721 -24.763857 -43.385698 -1.1979124 -29.70796 -2233.2721 0 1907100 -2233.2722 -2233.2722 -0.36625607 -0.063193696 -2.2256361 1.1900616 -2233.2722 0 1907200 -2233.2722 -2233.2722 0.24071557 0.3455071 -0.096121232 0.47276083 -2233.2722 0 1907300 -2233.2722 -2233.2722 0.094600318 -0.65236811 0.53962319 0.39654588 -2233.2722 0 1907400 -2233.2722 -2233.2722 0.11363862 0.30211927 -0.11521255 0.15400915 -2233.2722 0 1907500 -2233.2722 -2233.2722 -0.016234913 0.073108604 -0.32019289 0.19837954 -2233.2722 0 1907600 -2233.2722 -2233.2722 -0.031252362 -0.029170283 -0.039913422 -0.024673382 -2233.2722 0 1907700 -2233.2722 -2233.2722 -0.3641175 -0.14705451 -0.36882487 -0.57647313 -2233.2722 0 1907713 -2233.2722 -2233.2722 -0.015191397 -0.032391663 0.015985824 -0.029168353 -2233.2722 0 Loop time of 1.51375 on 1 procs for 844 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 = -2233.25810853 -2233.27220231 -2233.27220231 Force two-norm initial, final = 6.31719 0.000210162 Force max component initial, final = 6.1527 0.000106665 Final line search alpha, max atom move = 1 0.000106665 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0209 | 1.0209 | 1.0209 | 0.0 | 67.44 Neigh | 0.29829 | 0.29829 | 0.29829 | 0.0 | 19.71 Comm | 0.064027 | 0.064027 | 0.064027 | 0.0 | 4.23 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.06 Other | | 0.1295 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 290 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907713 -2232.7392 -2232.7392 809.77343 -1672.4717 1961.8334 2139.9586 -2232.7392 0 1907800 -2232.7573 -2232.7573 -6.5210539 -39.323749 15.185721 4.5748666 -2232.7573 0 1907900 -2232.7577 -2232.7577 -1.121606 -5.7262734 2.1293397 0.23211559 -2232.7577 0 1908000 -2232.7577 -2232.7577 -0.27961208 -1.0956323 0.80769492 -0.5508989 -2232.7577 0 1908100 -2232.7577 -2232.7577 0.055641483 0.28866039 -0.49547894 0.373743 -2232.7577 0 1908200 -2232.7577 -2232.7577 0.50798244 0.10138976 0.55118735 0.8713702 -2232.7577 0 1908300 -2232.7577 -2232.7577 -0.028588894 -0.0023409477 -0.036480785 -0.04694495 -2232.7577 0 1908400 -2232.7577 -2232.7577 -0.011692976 -0.0063709761 -0.0041567086 -0.024551244 -2232.7577 0 1908500 -2232.7577 -2232.7577 3.8033612e-05 -3.338281e-05 0.00018740172 -3.9918072e-05 -2232.7577 0 1908600 -2232.7577 -2232.7577 3.392024e-08 5.2574934e-07 -1.6808218e-06 1.2568332e-06 -2232.7577 0 1908700 -2232.7577 -2232.7577 -2.5010449e-08 -9.585526e-09 -2.9051546e-08 -3.6394274e-08 -2232.7577 0 1908711 -2232.7577 -2232.7577 2.6480136e-07 -3.3965416e-08 1.6081198e-07 6.675575e-07 -2232.7577 0 Loop time of 1.7664 on 1 procs for 998 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 = -2232.73923553 -2232.75772182 -2232.75772182 Force two-norm initial, final = 11.1363 2.27625e-09 Force max component initial, final = 7.04695 2.19819e-09 Final line search alpha, max atom move = 1 2.19819e-09 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2245 | 1.2245 | 1.2245 | 0.0 | 69.32 Neigh | 0.30781 | 0.30781 | 0.30781 | 0.0 | 17.43 Comm | 0.06992 | 0.06992 | 0.06992 | 0.0 | 3.96 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.06 Other | | 0.1628 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 318 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908711 -2231.9883 -2231.9883 1222.9246 -1387.1312 1888.5024 3167.4026 -2231.9883 0 1908800 -2232.0235 -2232.0235 14.545563 196.49343 -122.16651 -30.690233 -2232.0235 0 1908900 -2232.0247 -2232.0247 -6.9538156 -6.7947495 1.7407905 -15.807488 -2232.0247 0 1909000 -2232.0248 -2232.0248 -2.3029454 -16.209437 -15.590731 24.891332 -2232.0248 0 1909100 -2232.0248 -2232.0248 1.2111698 5.9763564 -1.2944925 -1.0483546 -2232.0248 0 1909200 -2232.0248 -2232.0248 -0.32921826 -0.50288196 -0.264806 -0.21996682 -2232.0248 0 1909300 -2232.0248 -2232.0248 -0.20611883 -0.12932236 -0.21814036 -0.27089376 -2232.0248 0 1909370 -2232.0248 -2232.0248 -0.0057101142 -0.015715621 -0.0067207668 0.005306045 -2232.0248 0 Loop time of 1.28938 on 1 procs for 659 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 = -2231.98828333 -2232.0248063 -2232.0248063 Force two-norm initial, final = 13.1596 8.74464e-05 Force max component initial, final = 10.4319 5.17818e-05 Final line search alpha, max atom move = 1 5.17818e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77739 | 0.77739 | 0.77739 | 0.0 | 60.29 Neigh | 0.35353 | 0.35353 | 0.35353 | 0.0 | 27.42 Comm | 0.054785 | 0.054785 | 0.054785 | 0.0 | 4.25 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.06 Other | | 0.1028 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 348 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909370 -2231.2013 -2231.2013 1273.4787 -1192.6771 1618.1225 3394.9908 -2231.2013 0 1909400 -2231.2379 -2231.2379 468.38265 362.67116 548.72393 493.75285 -2231.2379 0 1909500 -2231.2425 -2231.2425 -17.072029 -16.298567 30.722806 -65.640328 -2231.2425 0 1909600 -2231.2427 -2231.2427 -6.5609872 4.9250914 -16.612702 -7.9953512 -2231.2427 0 1909700 -2231.2427 -2231.2427 0.32250066 0.23781279 0.65460442 0.075084785 -2231.2427 0 1909800 -2231.2427 -2231.2427 -0.26877148 -0.08984738 0.024249673 -0.74071672 -2231.2427 0 1909900 -2231.2427 -2231.2427 0.012714321 0.057692077 0.0081681622 -0.027717278 -2231.2427 0 1909946 -2231.2427 -2231.2427 -0.010433915 -0.019203209 -0.035006246 0.022907708 -2231.2427 0 Loop time of 1.20333 on 1 procs for 576 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.20134774 -2231.24269819 -2231.24269819 Force two-norm initial, final = 13.2075 0.000210088 Force max component initial, final = 11.1839 0.000115335 Final line search alpha, max atom move = 1 0.000115335 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7283 | 0.7283 | 0.7283 | 0.0 | 60.52 Neigh | 0.31986 | 0.31986 | 0.31986 | 0.0 | 26.58 Comm | 0.054845 | 0.054845 | 0.054845 | 0.0 | 4.56 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.06 Other | | 0.09949 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 290 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909946 -2230.4903 -2230.4903 1182.479 -915.46399 1347.804 3115.0969 -2230.4903 0 1910000 -2230.5233 -2230.5233 -293.11077 -420.14063 -140.46024 -318.73142 -2230.5233 0 1910100 -2230.5248 -2230.5248 1.0629813 13.806672 -32.800977 22.183248 -2230.5248 0 1910200 -2230.5249 -2230.5249 7.393876 6.2230595 8.5927666 7.3658019 -2230.5249 0 1910300 -2230.5249 -2230.5249 -0.58248358 -0.64919806 -0.61349847 -0.4847542 -2230.5249 0 1910400 -2230.525 -2230.525 -0.71733681 -2.0691823 -1.8525794 1.7697513 -2230.525 0 1910500 -2230.525 -2230.525 -0.72702908 -1.0798366 -0.70794339 -0.3933072 -2230.525 0 1910600 -2230.525 -2230.525 0.64654179 1.2495549 1.023247 -0.33317662 -2230.525 0 1910700 -2230.525 -2230.525 0.0079956652 0.012835294 0.086358341 -0.07520664 -2230.525 0 1910800 -2230.525 -2230.525 0.012422772 -0.013059928 0.016917527 0.033410716 -2230.525 0 1910900 -2230.525 -2230.525 0.0025878605 0.025040625 0.0034510826 -0.020728126 -2230.525 0 1911000 -2230.525 -2230.525 0.026069979 0.010352497 0.049136786 0.018720655 -2230.525 0 1911100 -2230.525 -2230.525 6.8939419e-05 0.0007101534 -0.00014564273 -0.00035769241 -2230.525 0 1911125 -2230.525 -2230.525 -0.0034933128 -0.0057997108 -0.00086437276 -0.0038158548 -2230.525 0 Loop time of 2.28265 on 1 procs for 1179 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 = -2230.4903399 -2230.52495042 -2230.52495042 Force two-norm initial, final = 11.782 2.31063e-05 Force max component initial, final = 10.2643 1.91165e-05 Final line search alpha, max atom move = 1 1.91165e-05 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5483 | 1.5483 | 1.5483 | 0.0 | 67.83 Neigh | 0.39807 | 0.39807 | 0.39807 | 0.0 | 17.44 Comm | 0.085242 | 0.085242 | 0.085242 | 0.0 | 3.73 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.01 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.06 Other | | 0.2493 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 296 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911125 -2229.9159 -2229.9159 942.94363 -689.21049 996.50066 2521.5407 -2229.9159 0 1911200 -2229.9381 -2229.9381 1.4825267 26.496537 -28.799641 6.7506831 -2229.9381 0 1911300 -2229.9387 -2229.9387 -14.432403 -1.3425576 -43.969249 2.0145985 -2229.9387 0 1911400 -2229.9388 -2229.9388 4.2173781 15.196848 0.42604975 -2.9707638 -2229.9388 0 1911500 -2229.9388 -2229.9388 -3.6498107 -1.2538544 -4.6899117 -5.0056661 -2229.9388 0 1911600 -2229.9388 -2229.9388 0.69038256 0.36483804 1.836042 -0.12973236 -2229.9388 0 1911700 -2229.9388 -2229.9388 0.093671926 0.12791889 0.075669043 0.07742785 -2229.9388 0 1911800 -2229.9388 -2229.9388 0.31768276 0.10793304 0.67528182 0.16983343 -2229.9388 0 1911900 -2229.9388 -2229.9388 -0.024071682 0.016716083 -0.044760745 -0.044170385 -2229.9388 0 1912000 -2229.9388 -2229.9388 -0.0268321 0.011591558 0.12918451 -0.22127237 -2229.9388 0 1912100 -2229.9388 -2229.9388 -0.0045364563 -0.0066718783 -0.0022665559 -0.0046709345 -2229.9388 0 1912200 -2229.9388 -2229.9388 2.4715576e-06 7.1494859e-05 -7.1042523e-05 6.9623369e-06 -2229.9388 0 1912272 -2229.9388 -2229.9388 1.6970189e-07 2.190236e-07 2.5796594e-07 3.2116123e-08 -2229.9388 0 Loop time of 2.06071 on 1 procs for 1147 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 = -2229.91585633 -2229.93876441 -2229.93876441 Force two-norm initial, final = 9.38393 1.13954e-09 Force max component initial, final = 8.31038 8.50314e-10 Final line search alpha, max atom move = 1 8.50314e-10 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4373 | 1.4373 | 1.4373 | 0.0 | 69.75 Neigh | 0.32438 | 0.32438 | 0.32438 | 0.0 | 15.74 Comm | 0.082054 | 0.082054 | 0.082054 | 0.0 | 3.98 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 0.07 Other | | 0.2154 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 298 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912272 -2229.511 -2229.511 678.29569 -458.72276 695.64332 1797.9665 -2229.511 0 1912300 -2229.5215 -2229.5215 -21.651016 -18.614876 -55.767757 9.4295854 -2229.5215 0 1912400 -2229.5226 -2229.5226 -5.4215409 -11.623134 -15.491962 10.850473 -2229.5226 0 1912500 -2229.5227 -2229.5227 2.6683733 1.2007529 4.1245281 2.679839 -2229.5227 0 1912600 -2229.5227 -2229.5227 6.808114 16.42705 3.3095858 0.68770615 -2229.5227 0 1912700 -2229.5227 -2229.5227 -0.18697629 -0.26435636 -0.17030195 -0.12627054 -2229.5227 0 1912800 -2229.5227 -2229.5227 -0.050681222 0.0015170131 -0.052370311 -0.10119037 -2229.5227 0 1912900 -2229.5227 -2229.5227 -0.1326324 -0.068509036 -0.15019769 -0.17919046 -2229.5227 0 1913000 -2229.5227 -2229.5227 -0.20651296 -0.2174343 -0.14872046 -0.25338412 -2229.5227 0 1913100 -2229.5227 -2229.5227 -0.0020317945 0.00020074399 -0.0036499849 -0.0026461426 -2229.5227 0 1913200 -2229.5227 -2229.5227 -0.0053013963 -0.0010009073 -0.004182009 -0.010721273 -2229.5227 0 1913300 -2229.5227 -2229.5227 0.006744603 0.0055270143 0.0053946869 0.0093121078 -2229.5227 0 1913392 -2229.5227 -2229.5227 0.00059504086 0.0011819224 -1.5042999e-05 0.00061824314 -2229.5227 0 Loop time of 1.94334 on 1 procs for 1120 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 = -2229.51104946 -2229.52268399 -2229.52268399 Force two-norm initial, final = 6.64757 4.40374e-06 Force max component initial, final = 5.92673 3.89672e-06 Final line search alpha, max atom move = 1 3.89672e-06 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4002 | 1.4002 | 1.4002 | 0.0 | 72.05 Neigh | 0.28246 | 0.28246 | 0.28246 | 0.0 | 14.53 Comm | 0.078145 | 0.078145 | 0.078145 | 0.0 | 4.02 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.07 Other | | 0.181 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 274 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913392 -2229.2944 -2229.2944 371.88419 -233.22951 365.85291 983.02915 -2229.2944 0 1913400 -2229.2968 -2229.2968 -51.198185 -59.398529 -28.811861 -65.384165 -2229.2968 0 1913500 -2229.2979 -2229.2979 -19.198431 -23.305548 -10.484004 -23.80574 -2229.2979 0 1913600 -2229.2979 -2229.2979 3.7968268 0.33128278 5.652816 5.4063817 -2229.2979 0 1913700 -2229.2979 -2229.2979 0.04823921 0.2888339 -0.31561529 0.17149902 -2229.2979 0 1913800 -2229.2979 -2229.2979 0.062770686 -0.006936423 -0.14919889 0.34444737 -2229.2979 0 1913900 -2229.2979 -2229.2979 -0.04857657 -0.20032041 -0.11677478 0.17136548 -2229.2979 0 1914000 -2229.2979 -2229.2979 0.023170837 0.15271604 -0.058616939 -0.02458659 -2229.2979 0 1914100 -2229.2979 -2229.2979 0.010238796 0.020696515 0.017252438 -0.0072325655 -2229.2979 0 1914150 -2229.2979 -2229.2979 0.052476257 0.088898359 0.12730449 -0.058774083 -2229.2979 0 Loop time of 1.37803 on 1 procs for 758 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 = -2229.29441087 -2229.29789133 -2229.29789133 Force two-norm initial, final = 3.60501 0.000652435 Force max component initial, final = 3.24085 0.000419723 Final line search alpha, max atom move = 1 0.000419723 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94915 | 0.94915 | 0.94915 | 0.0 | 68.88 Neigh | 0.24715 | 0.24715 | 0.24715 | 0.0 | 17.94 Comm | 0.057679 | 0.057679 | 0.057679 | 0.0 | 4.19 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.06 Other | | 0.123 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 246 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914150 -2229.2704 -2229.2704 36.450486 -51.199276 41.060358 119.49038 -2229.2704 0 1914200 -2229.2704 -2229.2704 -6.1792548 -3.8875536 -0.51499908 -14.135212 -2229.2704 0 1914300 -2229.2704 -2229.2704 -1.6544463 -4.072235 1.0765431 -1.9676469 -2229.2704 0 1914360 -2229.2704 -2229.2704 -0.032576533 -0.21622496 0.13999736 -0.021501998 -2229.2704 0 Loop time of 0.492851 on 1 procs for 210 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 = -2229.27035642 -2229.27041562 -2229.27041562 Force two-norm initial, final = 0.458174 0.00104688 Force max component initial, final = 0.393965 0.000712911 Final line search alpha, max atom move = 1 0.000712911 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28798 | 0.28798 | 0.28798 | 0.0 | 58.43 Neigh | 0.15305 | 0.15305 | 0.15305 | 0.0 | 31.05 Comm | 0.01837 | 0.01837 | 0.01837 | 0.0 | 3.73 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.05 Other | | 0.03317 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914360 -2229.4395 -2229.4395 -277.30666 151.73694 -259.7091 -723.94781 -2229.4395 0 1914400 -2229.4413 -2229.4413 -28.453259 42.392532 88.348202 -216.10051 -2229.4413 0 1914500 -2229.4414 -2229.4414 23.955066 28.966326 42.325321 0.57355066 -2229.4414 0 1914600 -2229.4414 -2229.4414 0.20514526 -0.30503003 0.80717 0.1132958 -2229.4414 0 1914700 -2229.4414 -2229.4414 0.21938905 0.2012334 0.20425141 0.25268233 -2229.4414 0 1914800 -2229.4414 -2229.4414 -0.043946408 -0.05150588 -0.014000097 -0.066333247 -2229.4414 0 1914900 -2229.4414 -2229.4414 -0.016453158 -0.0046236566 -0.0065537287 -0.038182087 -2229.4414 0 1914920 -2229.4414 -2229.4414 -0.0060872166 0.0058577624 -0.009785353 -0.014334059 -2229.4414 0 Loop time of 1.01419 on 1 procs for 560 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 = -2229.43952264 -2229.44139537 -2229.44139537 Force two-norm initial, final = 2.62844 6.79446e-05 Force max component initial, final = 2.3869 4.72606e-05 Final line search alpha, max atom move = 1 4.72606e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68833 | 0.68833 | 0.68833 | 0.0 | 67.87 Neigh | 0.19152 | 0.19152 | 0.19152 | 0.0 | 18.88 Comm | 0.042668 | 0.042668 | 0.042668 | 0.0 | 4.21 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.06 Other | | 0.09087 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 190 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914920 -2229.7974 -2229.7974 -541.15574 401.24042 -544.09646 -1480.6112 -2229.7974 0 1915000 -2229.8056 -2229.8056 -30.07041 -95.961827 30.356006 -24.605407 -2229.8056 0 1915100 -2229.8057 -2229.8057 -1.4880016 1.5058147 -5.293777 -0.67604259 -2229.8057 0 1915200 -2229.8057 -2229.8057 0.014985879 -0.27214842 -0.50129404 0.8184001 -2229.8057 0 1915300 -2229.8057 -2229.8057 1.6798267 2.7316685 2.19657 0.11124156 -2229.8057 0 1915400 -2229.8057 -2229.8057 0.57253492 0.13702579 0.60854991 0.97202907 -2229.8057 0 1915500 -2229.8057 -2229.8057 0.070057414 0.12563093 -0.089200161 0.17374147 -2229.8057 0 1915600 -2229.8057 -2229.8057 0.28714811 0.0052982458 0.57721398 0.27893212 -2229.8057 0 1915700 -2229.8057 -2229.8057 0.13218845 0.11849192 0.16942277 0.10865066 -2229.8057 0 1915800 -2229.8057 -2229.8057 0.10707779 0.12594491 0.082641702 0.11264677 -2229.8057 0 1915900 -2229.8057 -2229.8057 0.043995909 0.01390549 0.044908426 0.073173812 -2229.8057 0 1916000 -2229.8057 -2229.8057 -0.026260137 -0.041075123 -0.014583396 -0.023121893 -2229.8057 0 1916100 -2229.8057 -2229.8057 -2.3637882e-06 -2.4685993e-06 1.3758274e-05 -1.8381039e-05 -2229.8057 0 1916200 -2229.8057 -2229.8057 -3.4870091e-07 -3.6492337e-07 -2.1331113e-07 -4.6786821e-07 -2229.8057 0 1916300 -2229.8057 -2229.8057 4.5500526e-07 5.6013371e-07 1.0175616e-07 7.0312592e-07 -2229.8057 0 1916366 -2229.8057 -2229.8057 -2.8798513e-09 -5.3204201e-09 1.9235527e-09 -5.2426864e-09 -2229.8057 0 Loop time of 2.43962 on 1 procs for 1446 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.79740248 -2229.80574411 -2229.80574411 Force two-norm initial, final = 5.4603 3.4908e-11 Force max component initial, final = 4.88139 1.75381e-11 Final line search alpha, max atom move = 1 1.75381e-11 Iterations, force evaluations = 1446 2892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.774 | 1.774 | 1.774 | 0.0 | 72.72 Neigh | 0.32889 | 0.32889 | 0.32889 | 0.0 | 13.48 Comm | 0.098515 | 0.098515 | 0.098515 | 0.0 | 4.04 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.02 Modify | 0.0015981 | 0.0015981 | 0.0015981 | 0.0 | 0.07 Other | | 0.2362 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 314 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916366 -2230.3305 -2230.3305 -817.06125 581.36616 -840.90616 -2191.6438 -2230.3305 0 1916400 -2230.3478 -2230.3478 -252.39085 -280.64093 -296.62164 -179.90999 -2230.3478 0 1916500 -2230.349 -2230.349 -2.6848224 1.7618253 -7.8619302 -1.9543624 -2230.349 0 1916600 -2230.349 -2230.349 0.20105737 0.86932725 -0.35591299 0.089757863 -2230.349 0 1916700 -2230.349 -2230.349 0.40787654 0.47826843 0.2418275 0.50353368 -2230.349 0 1916800 -2230.349 -2230.349 -0.2204783 -0.17113142 -0.19236719 -0.2979363 -2230.349 0 1916844 -2230.349 -2230.349 0.03911593 0.13294306 0.29580315 -0.31139841 -2230.349 0 Loop time of 0.895564 on 1 procs for 478 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.33054243 -2230.34901174 -2230.34901174 Force two-norm initial, final = 8.11029 0.00150728 Force max component initial, final = 7.22477 0.00102656 Final line search alpha, max atom move = 1 0.00102656 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54816 | 0.54816 | 0.54816 | 0.0 | 61.21 Neigh | 0.23832 | 0.23832 | 0.23832 | 0.0 | 26.61 Comm | 0.038844 | 0.038844 | 0.038844 | 0.0 | 4.34 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.06 Other | | 0.06957 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 237 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916844 -2231.0094 -2231.0094 -1016.4633 786.75093 -1112.6918 -2723.4491 -2231.0094 0 1916900 -2231.0376 -2231.0376 -27.670775 -122.08852 -51.30359 90.379784 -2231.0376 0 1917000 -2231.0387 -2231.0387 -34.816909 -7.8235761 -176.33332 79.706172 -2231.0387 0 1917100 -2231.0388 -2231.0388 -4.6165709 -1.6077395 -8.1391817 -4.1027915 -2231.0388 0 1917200 -2231.0388 -2231.0388 0.36752556 0.1240799 0.75989551 0.21860127 -2231.0388 0 1917300 -2231.0388 -2231.0388 -1.3869511 -1.4736032 7.385973 -10.073223 -2231.0388 0 1917400 -2231.0388 -2231.0388 0.04470497 0.13796941 0.038260656 -0.042115155 -2231.0388 0 1917500 -2231.0388 -2231.0388 -0.00035615641 4.9665089e-05 -0.00035362617 -0.00076450816 -2231.0388 0 1917576 -2231.0388 -2231.0388 -0.00010130722 -4.766522e-05 -0.00010254136 -0.00015371507 -2231.0388 0 Loop time of 1.44344 on 1 procs for 732 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 = -2231.00940588 -2231.0388437 -2231.0388437 Force two-norm initial, final = 10.2111 8.02539e-07 Force max component initial, final = 8.97636 5.06658e-07 Final line search alpha, max atom move = 1 5.06658e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90379 | 0.90379 | 0.90379 | 0.0 | 62.61 Neigh | 0.34898 | 0.34898 | 0.34898 | 0.0 | 24.18 Comm | 0.061383 | 0.061383 | 0.061383 | 0.0 | 4.25 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.06 Other | | 0.1283 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 343 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917576 -2231.7798 -2231.7798 -1154.5082 1002.6462 -1380.1045 -3086.0663 -2231.7798 0 1917600 -2231.8126 -2231.8126 133.30908 81.252876 147.30832 171.36605 -2231.8126 0 1917700 -2231.8173 -2231.8173 -32.083977 -43.756345 -5.448181 -47.047404 -2231.8173 0 1917800 -2231.8174 -2231.8174 2.6552655 3.4833904 10.252617 -5.7702113 -2231.8174 0 1917900 -2231.8174 -2231.8174 18.244562 3.6682496 28.237122 22.828314 -2231.8174 0 1918000 -2231.8174 -2231.8174 -1.2298986 -0.5303327 -2.4170398 -0.7423233 -2231.8174 0 1918100 -2231.8174 -2231.8174 -0.039470876 -0.099301309 0.20651918 -0.2256305 -2231.8174 0 1918200 -2231.8174 -2231.8174 0.0042645255 0.019596317 -0.030696691 0.02389395 -2231.8174 0 1918300 -2231.8174 -2231.8174 0.037921664 0.040670333 -0.035324176 0.10841884 -2231.8174 0 1918361 -2231.8174 -2231.8174 0.0042553693 0.0063921441 0.0024609333 0.0039130305 -2231.8174 0 Loop time of 1.4532 on 1 procs for 785 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.77976998 -2231.81741373 -2231.81741373 Force two-norm initial, final = 11.8088 3.29624e-05 Force max component initial, final = 10.1694 2.1056e-05 Final line search alpha, max atom move = 1 2.1056e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94661 | 0.94661 | 0.94661 | 0.0 | 65.14 Neigh | 0.31623 | 0.31623 | 0.31623 | 0.0 | 21.76 Comm | 0.063933 | 0.063933 | 0.063933 | 0.0 | 4.40 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.06 Other | | 0.1253 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 304 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918361 -2232.5501 -2232.5501 -1136.4263 1234.2524 -1617.6139 -3025.9172 -2232.5501 0 1918400 -2232.5843 -2232.5843 -157.15916 -152.67483 -73.389677 -245.41297 -2232.5843 0 1918500 -2232.5869 -2232.5869 -11.939186 -5.6686325 -11.813099 -18.335825 -2232.5869 0 1918600 -2232.587 -2232.587 -4.8852606 -12.516059 -3.7064853 1.5667624 -2232.587 0 1918700 -2232.587 -2232.587 0.16299269 -3.7625604 8.3598507 -4.1083123 -2232.587 0 1918800 -2232.587 -2232.587 1.1794518 0.88663307 2.3494708 0.30225156 -2232.587 0 1918900 -2232.587 -2232.587 -0.31562555 -0.3788298 -0.76559796 0.19755112 -2232.587 0 1919000 -2232.587 -2232.587 0.059278568 -0.044924625 0.11331537 0.10944496 -2232.587 0 1919100 -2232.587 -2232.587 -0.0024887891 -0.011348792 -0.0021243922 0.006006817 -2232.587 0 1919200 -2232.587 -2232.587 0.00031248918 0.00041062734 0.00030382913 0.00022301106 -2232.587 0 1919300 -2232.587 -2232.587 0.00028446884 0.00046764085 -0.00032147825 0.00070724393 -2232.587 0 1919400 -2232.587 -2232.587 5.3863612e-05 7.3176698e-05 3.6229435e-05 5.2184702e-05 -2232.587 0 1919500 -2232.587 -2232.587 -1.8023631e-06 -2.6301004e-06 -1.0450255e-06 -1.7319633e-06 -2232.587 0 1919540 -2232.587 -2232.587 -1.4094604e-07 -1.2886492e-07 -5.9330014e-08 -2.3464319e-07 -2232.587 0 Loop time of 2.34039 on 1 procs for 1179 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 = -2232.55011509 -2232.58701401 -2232.58701401 Force two-norm initial, final = 12.1914 9.05412e-10 Force max component initial, final = 9.96888 7.73077e-10 Final line search alpha, max atom move = 1 7.73077e-10 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6248 | 1.6248 | 1.6248 | 0.0 | 69.42 Neigh | 0.37114 | 0.37114 | 0.37114 | 0.0 | 15.86 Comm | 0.092979 | 0.092979 | 0.092979 | 0.0 | 3.97 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.06 Other | | 0.2499 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 354 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919540 -2233.1702 -2233.1702 -879.18793 1499.2303 -1786.0641 -2350.73 -2233.1702 0 1919600 -2233.1928 -2233.1928 -15.761556 -8.4480102 -0.63341108 -38.203246 -2233.1928 0 1919700 -2233.1938 -2233.1938 0.28240175 -1.6815681 -0.6707188 3.1994921 -2233.1938 0 1919800 -2233.1938 -2233.1938 -2.2196156 -3.7868723 -4.0207177 1.148743 -2233.1938 0 1919900 -2233.1938 -2233.1938 -0.26378124 -0.36284097 -0.54139762 0.11289486 -2233.1938 0 1920000 -2233.1938 -2233.1938 -0.79262382 5.4942056 -8.9956718 1.1235947 -2233.1938 0 1920100 -2233.1938 -2233.1938 -0.0033165055 0.041727748 -0.0032378207 -0.048439444 -2233.1938 0 1920200 -2233.1938 -2233.1938 0.39070467 0.66198725 0.46360582 0.046520945 -2233.1938 0 1920300 -2233.1938 -2233.1938 -0.0037951658 -0.063696412 -0.14260404 0.19491495 -2233.1938 0 1920378 -2233.1938 -2233.1938 0.0011926733 0.0040590072 -0.010311624 0.0098306361 -2233.1938 0 Loop time of 1.65033 on 1 procs for 838 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 = -2233.17018948 -2233.19380105 -2233.19380105 Force two-norm initial, final = 11.0306 0.000136647 Force max component initial, final = 7.74273 3.39648e-05 Final line search alpha, max atom move = 1 3.39648e-05 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0234 | 1.0234 | 1.0234 | 0.0 | 62.01 Neigh | 0.41672 | 0.41672 | 0.41672 | 0.0 | 25.25 Comm | 0.071679 | 0.071679 | 0.071679 | 0.0 | 4.34 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.06 Other | | 0.1373 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48603 ave 48603 max 48603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48603 Ave neighs/atom = 418.991 Neighbor list builds = 386 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920378 -2233.4366 -2233.4366 -358.48795 1745.184 -1839.7007 -980.94716 -2233.4366 0 1920400 -2233.4414 -2233.4414 -4.0320481 0.63720694 -0.21488466 -12.518467 -2233.4414 0 1920500 -2233.4419 -2233.4419 -3.6066349 11.317328 -20.286224 -1.8510093 -2233.4419 0 1920600 -2233.442 -2233.442 -4.313351 -1.7469754 -14.015861 2.8227836 -2233.442 0 1920700 -2233.442 -2233.442 -0.18436834 -0.087453887 -0.90460458 0.43895346 -2233.442 0 1920800 -2233.442 -2233.442 -0.11266848 0.32422633 -0.31420428 -0.34802749 -2233.442 0 1920900 -2233.442 -2233.442 -0.7950498 -0.28355565 -1.276201 -0.82539272 -2233.442 0 1921000 -2233.442 -2233.442 0.0042761853 0.010435454 0.011071742 -0.0086786401 -2233.442 0 1921100 -2233.442 -2233.442 -0.00019469243 -8.124995e-05 -0.00027996231 -0.00022286504 -2233.442 0 1921165 -2233.442 -2233.442 1.6629285e-06 -1.9137204e-05 2.1867237e-05 2.2587529e-06 -2233.442 0 Loop time of 1.44931 on 1 procs for 787 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 = -2233.43657701 -2233.44196603 -2233.44196603 Force two-norm initial, final = 8.98073 9.61445e-08 Force max component initial, final = 6.0585 7.2026e-08 Final line search alpha, max atom move = 1 7.2026e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98319 | 0.98319 | 0.98319 | 0.0 | 67.84 Neigh | 0.27221 | 0.27221 | 0.27221 | 0.0 | 18.78 Comm | 0.060442 | 0.060442 | 0.060442 | 0.0 | 4.17 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.06 Other | | 0.1324 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48618 ave 48618 max 48618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48618 Ave neighs/atom = 419.121 Neighbor list builds = 259 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921165 -2233.1427 -2233.1427 447.61364 1897.0285 -1739.2522 1185.0646 -2233.1427 0 1921200 -2233.1491 -2233.1491 4.3299766 9.2552359 3.2906576 0.44403624 -2233.1491 0 1921300 -2233.1495 -2233.1495 -7.6595401 0.44199598 -18.667715 -4.7529009 -2233.1495 0 1921400 -2233.1495 -2233.1495 0.17429792 0.14059058 0.22725027 0.15505291 -2233.1495 0 1921500 -2233.1495 -2233.1495 -0.1105748 -0.087532788 -0.13915988 -0.10503173 -2233.1495 0 1921512 -2233.1495 -2233.1495 -0.016816913 0.21044618 -0.10435876 -0.15653816 -2233.1495 0 Loop time of 0.748419 on 1 procs for 347 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 = -2233.14269166 -2233.14952202 -2233.14952202 Force two-norm initial, final = 9.36801 0.00106419 Force max component initial, final = 6.24687 0.000692887 Final line search alpha, max atom move = 1 0.000692887 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42235 | 0.42235 | 0.42235 | 0.0 | 56.43 Neigh | 0.23558 | 0.23558 | 0.23558 | 0.0 | 31.48 Comm | 0.033494 | 0.033494 | 0.033494 | 0.0 | 4.48 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.05 Other | | 0.05649 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48602 ave 48602 max 48602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48602 Ave neighs/atom = 418.983 Neighbor list builds = 222 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921512 -2232.1877 -2232.1877 1432.52 1893.6083 -1472.9095 3876.8614 -2232.1877 0 1921600 -2232.2421 -2232.2421 -47.731505 -3.946586 -118.576 -20.671934 -2232.2421 0 1921700 -2232.243 -2232.243 2.5304353 4.5691153 -0.52906041 3.551251 -2232.243 0 1921800 -2232.2431 -2232.2431 -0.68776849 -1.2678561 -0.54306216 -0.25238726 -2232.2431 0 1921900 -2232.2431 -2232.2431 -0.46143225 -0.75689189 -0.29251135 -0.33489351 -2232.2431 0 1922000 -2232.2431 -2232.2431 -0.056217273 -0.0051941482 -0.46296971 0.29951204 -2232.2431 0 1922096 -2232.2431 -2232.2431 0.011620949 0.083398599 0.046854332 -0.095390084 -2232.2431 0 Loop time of 1.23622 on 1 procs for 584 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 = -2232.18769934 -2232.24305592 -2232.24305592 Force two-norm initial, final = 15.2623 0.000447913 Force max component initial, final = 12.7674 0.000314117 Final line search alpha, max atom move = 1 0.000314117 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73447 | 0.73447 | 0.73447 | 0.0 | 59.41 Neigh | 0.33788 | 0.33788 | 0.33788 | 0.0 | 27.33 Comm | 0.063799 | 0.063799 | 0.063799 | 0.0 | 5.16 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.05 Other | | 0.09927 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48570 ave 48570 max 48570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48570 Ave neighs/atom = 418.707 Neighbor list builds = 327 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922096 -2230.6668 -2230.6668 2367.8203 1674.4932 -1107.9217 6536.8893 -2230.6668 0 1922100 -2230.6851 -2230.6851 -2946.169 -5059.6629 -5233.022 1454.1778 -2230.6851 0 1922200 -2230.8094 -2230.8094 39.789188 94.140009 -45.549634 70.777188 -2230.8094 0 1922300 -2230.8104 -2230.8104 -92.899859 -18.365598 -181.4373 -78.896679 -2230.8104 0 1922400 -2230.8105 -2230.8105 -2.0325345 -0.95807824 -3.4777674 -1.6617579 -2230.8105 0 1922500 -2230.8105 -2230.8105 -1.1271845 -1.1655218 -0.18356796 -2.0324638 -2230.8105 0 1922600 -2230.8105 -2230.8105 -0.35875345 0.21830132 0.14287308 -1.4374348 -2230.8105 0 1922700 -2230.8105 -2230.8105 -0.012150218 0.052211362 0.10465238 -0.19331439 -2230.8105 0 1922800 -2230.8105 -2230.8105 0.040372852 -0.14272968 0.30975355 -0.045905311 -2230.8105 0 1922900 -2230.8105 -2230.8105 -0.035805429 -0.018300275 -0.057483508 -0.031632505 -2230.8105 0 1923000 -2230.8105 -2230.8105 -0.00016633789 3.2930433e-05 -0.0012494976 0.00071755354 -2230.8105 0 1923100 -2230.8105 -2230.8105 5.9440623e-06 2.9905649e-05 5.7591143e-06 -1.7832577e-05 -2230.8105 0 1923139 -2230.8105 -2230.8105 9.4519514e-06 1.9430758e-05 -1.3851581e-05 2.2776677e-05 -2230.8105 0 Loop time of 1.98456 on 1 procs for 1043 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 = -2230.66678523 -2230.81046246 -2230.81046246 Force two-norm initial, final = 22.9806 1.13535e-07 Force max component initial, final = 21.533 7.50193e-08 Final line search alpha, max atom move = 1 7.50193e-08 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2939 | 1.2939 | 1.2939 | 0.0 | 65.20 Neigh | 0.4176 | 0.4176 | 0.4176 | 0.0 | 21.04 Comm | 0.082075 | 0.082075 | 0.082075 | 0.0 | 4.14 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.06 Other | | 0.1895 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48514 ave 48514 max 48514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48514 Ave neighs/atom = 418.224 Neighbor list builds = 398 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923139 -2228.8247 -2228.8247 2987.4841 1268.8544 -752.75526 8446.3533 -2228.8247 0 1923200 -2229.0412 -2229.0412 142.77037 187.29498 133.882 107.13412 -2229.0412 0 1923300 -2229.0514 -2229.0514 52.509234 49.192613 53.398546 54.936541 -2229.0514 0 1923400 -2229.0515 -2229.0515 1.8940773 3.5813862 0.85892133 1.2419243 -2229.0515 0 1923500 -2229.0515 -2229.0515 -0.33871533 0.16931673 0.69611193 -1.8815746 -2229.0515 0 1923600 -2229.0515 -2229.0515 -0.44743939 -0.072955612 -0.97690025 -0.29246232 -2229.0515 0 1923700 -2229.0515 -2229.0515 0.3631371 0.18823 1.2337034 -0.33252211 -2229.0515 0 1923800 -2229.0515 -2229.0515 -0.81950923 -1.5356708 0.26045498 -1.1833119 -2229.0515 0 1923900 -2229.0515 -2229.0515 -0.053583612 -0.042959343 -0.040808197 -0.076983296 -2229.0515 0 1924000 -2229.0515 -2229.0515 9.3189343e-05 -0.00077721859 0.0014447077 -0.00038792112 -2229.0515 0 1924024 -2229.0515 -2229.0515 0.0027229404 0.0034519286 0.0017556795 0.002961213 -2229.0515 0 Loop time of 1.86963 on 1 procs for 885 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 = -2228.82466083 -2229.0515207 -2229.0515207 Force two-norm initial, final = 28.8473 1.60901e-05 Force max component initial, final = 27.8346 1.13827e-05 Final line search alpha, max atom move = 1 1.13827e-05 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1564 | 1.1564 | 1.1564 | 0.0 | 61.85 Neigh | 0.47317 | 0.47317 | 0.47317 | 0.0 | 25.31 Comm | 0.084944 | 0.084944 | 0.084944 | 0.0 | 4.54 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.05 Other | | 0.1539 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 448 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924024 -2226.9071 -2226.9071 3249.2454 832.06867 -461.49486 9377.1625 -2226.9071 0 1924100 -2227.1674 -2227.1674 237.1523 -625.65703 114.04132 1223.0726 -2227.1674 0 1924200 -2227.1756 -2227.1756 -27.613185 -67.424057 -22.192074 6.7765752 -2227.1756 0 1924300 -2227.1757 -2227.1757 3.9705507 6.4044374 3.2547299 2.2524849 -2227.1757 0 1924400 -2227.1757 -2227.1757 9.6041295 14.684178 13.67649 0.4517201 -2227.1757 0 1924500 -2227.1757 -2227.1757 0.26404282 1.4212212 1.3973092 -2.026402 -2227.1757 0 1924600 -2227.1757 -2227.1757 0.13209834 0.17558848 -0.13305023 0.35375676 -2227.1757 0 1924700 -2227.1757 -2227.1757 0.13908191 0.141249 0.16361429 0.11238244 -2227.1757 0 1924800 -2227.1757 -2227.1757 -0.029980669 -0.0034775873 -0.054763927 -0.031700491 -2227.1757 0 1924821 -2227.1757 -2227.1757 0.015366879 0.013492922 -0.0024869012 0.035094616 -2227.1757 0 Loop time of 1.62265 on 1 procs for 797 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.90709324 -2227.17573968 -2227.17573968 Force two-norm initial, final = 31.724 0.000173683 Force max component initial, final = 30.9189 0.000115705 Final line search alpha, max atom move = 1 0.000115705 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9867 | 0.9867 | 0.9867 | 0.0 | 60.81 Neigh | 0.4296 | 0.4296 | 0.4296 | 0.0 | 26.48 Comm | 0.071415 | 0.071415 | 0.071415 | 0.0 | 4.40 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.05 Other | | 0.1338 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 389 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924821 -2225.0725 -2225.0725 3198.0743 371.97475 -257.74349 9479.9916 -2225.0725 0 1924900 -2225.336 -2225.336 -169.71636 -2.3756896 -337.98491 -168.78847 -2225.336 0 1925000 -2225.3412 -2225.3412 9.8585408 24.06015 18.988469 -13.472997 -2225.3412 0 1925100 -2225.3415 -2225.3415 -5.683805 -11.775561 -13.64418 8.3683262 -2225.3415 0 1925200 -2225.3415 -2225.3415 -2.8366807 -1.7743961 -3.5637165 -3.1719295 -2225.3415 0 1925300 -2225.3415 -2225.3415 -0.035427775 0.56284447 -0.098823059 -0.57030473 -2225.3415 0 1925400 -2225.3415 -2225.3415 0.00094144872 -0.21543755 0.19869857 0.019563335 -2225.3415 0 1925500 -2225.3415 -2225.3415 -0.044355821 -0.097123848 0.0082184292 -0.044162045 -2225.3415 0 1925576 -2225.3415 -2225.3415 0.010378303 0.093011849 0.061683163 -0.1235601 -2225.3415 0 Loop time of 1.73067 on 1 procs for 755 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 = -2225.07245953 -2225.34147598 -2225.34147598 Force two-norm initial, final = 31.9495 0.000551055 Force max component initial, final = 31.2771 0.00040763 Final line search alpha, max atom move = 1 0.00040763 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99132 | 0.99132 | 0.99132 | 0.0 | 57.28 Neigh | 0.48833 | 0.48833 | 0.48833 | 0.0 | 28.22 Comm | 0.12205 | 0.12205 | 0.12205 | 0.0 | 7.05 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.05 Other | | 0.128 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48434 ave 48434 max 48434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48434 Ave neighs/atom = 417.534 Neighbor list builds = 402 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1925576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925576 -2223.4033 -2223.4033 2969.695 33.43174 -130.4046 9006.0578 -2223.4033 0 1925600 -2223.6169 -2223.6169 -51.785866 -185.49176 108.0756 -77.941436 -2223.6169 0 1925700 -2223.6416 -2223.6416 1.2446598 -115.80108 64.02337 55.511687 -2223.6416 0 1925800 -2223.6424 -2223.6424 -9.0830411 -7.2496657 -20.71714 0.71768206 -2223.6424 0 1925900 -2223.6425 -2223.6425 -22.742186 -10.370874 -3.9442499 -53.911432 -2223.6425 0 1926000 -2223.6425 -2223.6425 1.2930951 1.3377364 2.1753892 0.36615958 -2223.6425 0 1926100 -2223.6425 -2223.6425 0.94309465 0.11215319 1.6805546 1.0365761 -2223.6425 0 1926200 -2223.6425 -2223.6425 0.15079592 0.75693302 -0.037637614 -0.26690764 -2223.6425 0 1926300 -2223.6425 -2223.6425 0.028225805 -0.099306862 0.037536309 0.14644797 -2223.6425 0 1926400 -2223.6425 -2223.6425 -0.01075219 -0.15221431 0.31461401 -0.19465628 -2223.6425 0 1926500 -2223.6425 -2223.6425 -0.0029399308 -0.008470638 0.00099458787 -0.0013437424 -2223.6425 0 1926600 -2223.6425 -2223.6425 -0.00052036638 -0.0004510603 0.00056007384 -0.0016701127 -2223.6425 0 1926653 -2223.6425 -2223.6425 1.5205388e-06 1.0967362e-05 -2.2792826e-06 -4.1264635e-06 -2223.6425 0 Loop time of 2.33782 on 1 procs for 1077 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 = -2223.4033108 -2223.64248216 -2223.64248216 Force two-norm initial, final = 30.3235 4.4192e-07 Force max component initial, final = 29.7324 9.21055e-08 Final line search alpha, max atom move = 1 9.21055e-08 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4766 | 1.4766 | 1.4766 | 0.0 | 63.16 Neigh | 0.52117 | 0.52117 | 0.52117 | 0.0 | 22.29 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 5.45 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.06 Other | | 0.2112 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48359 ave 48359 max 48359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48359 Ave neighs/atom = 416.888 Neighbor list builds = 472 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926653 -2221.9265 -2221.9265 2690.2723 -131.07421 -52.866752 8254.7578 -2221.9265 0 1926700 -2222.1136 -2222.1136 51.297537 31.005996 86.562618 36.323997 -2222.1136 0 1926800 -2222.1254 -2222.1254 13.50701 71.512951 33.973367 -64.965289 -2222.1254 0 1926900 -2222.1255 -2222.1255 -6.0756931 -20.705395 -7.6023941 10.08071 -2222.1255 0 1927000 -2222.1256 -2222.1256 1.2436075 -25.42518 9.510344 19.645659 -2222.1256 0 1927100 -2222.1256 -2222.1256 -0.12016841 -0.28175508 0.22201374 -0.30076389 -2222.1256 0 1927200 -2222.1256 -2222.1256 -0.048562477 0.070186603 -0.27057478 0.054700745 -2222.1256 0 1927300 -2222.1256 -2222.1256 -0.026156406 -0.0086454099 0.017566252 -0.087390061 -2222.1256 0 1927400 -2222.1256 -2222.1256 -0.00062093069 -0.056922545 0.020763584 0.034296169 -2222.1256 0 1927500 -2222.1256 -2222.1256 -0.048065697 -0.048900414 -0.028539282 -0.066757394 -2222.1256 0 1927563 -2222.1256 -2222.1256 0.019473862 0.033966644 0.036238305 -0.011783362 -2222.1256 0 Loop time of 1.97616 on 1 procs for 910 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 = -2221.92653807 -2222.12559607 -2222.12559607 Force two-norm initial, final = 27.7913 0.000173443 Force max component initial, final = 27.2688 0.000119772 Final line search alpha, max atom move = 1 0.000119772 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2722 | 1.2722 | 1.2722 | 0.0 | 64.38 Neigh | 0.43881 | 0.43881 | 0.43881 | 0.0 | 22.21 Comm | 0.083797 | 0.083797 | 0.083797 | 0.0 | 4.24 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.06 Other | | 0.1799 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 371 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927563 -2220.6527 -2220.6527 2369.2223 -229.49334 -9.3525206 7346.5128 -2220.6527 0 1927600 -2220.7948 -2220.7948 32.233821 -437.99362 132.39979 402.29529 -2220.7948 0 1927700 -2220.8075 -2220.8075 -115.59516 -204.68391 -112.77658 -29.325001 -2220.8075 0 1927800 -2220.8091 -2220.8091 0.092854455 3.8101533 2.6214887 -6.1530787 -2220.8091 0 1927900 -2220.8091 -2220.8091 -1.1681153 -0.28693387 -2.1068722 -1.1105397 -2220.8091 0 1928000 -2220.8091 -2220.8091 -0.11270317 -0.21970196 -0.069267686 -0.049139845 -2220.8091 0 1928100 -2220.8091 -2220.8091 -0.045516972 -0.078423722 0.12522446 -0.18335166 -2220.8091 0 1928200 -2220.8091 -2220.8091 -0.0037916498 -0.01331533 0.01458875 -0.01264837 -2220.8091 0 1928300 -2220.8091 -2220.8091 0.0017742033 -0.014591859 0.016470549 0.00344392 -2220.8091 0 1928400 -2220.8091 -2220.8091 -3.4002556e-06 -4.9350445e-05 4.7071757e-05 -7.9220785e-06 -2220.8091 0 1928500 -2220.8091 -2220.8091 -1.379105e-08 6.3164061e-08 -7.9999866e-08 -2.4537344e-08 -2220.8091 0 1928542 -2220.8091 -2220.8091 2.1644914e-09 5.3291543e-09 6.9622388e-09 -5.7979189e-09 -2220.8091 0 Loop time of 2.15464 on 1 procs for 979 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 = -2220.65269771 -2220.80910915 -2220.80910915 Force two-norm initial, final = 24.7372 6.88792e-11 Force max component initial, final = 24.2827 2.30234e-11 Final line search alpha, max atom move = 1 2.30234e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4657 | 1.4657 | 1.4657 | 0.0 | 68.02 Neigh | 0.37376 | 0.37376 | 0.37376 | 0.0 | 17.35 Comm | 0.10732 | 0.10732 | 0.10732 | 0.0 | 4.98 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.06 Other | | 0.2063 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 305 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928542 -2219.5759 -2219.5759 1981.584 -325.62395 2.457372 6267.9185 -2219.5759 0 1928600 -2219.6877 -2219.6877 10.124357 117.5321 -61.248332 -25.9107 -2219.6877 0 1928700 -2219.6914 -2219.6914 -9.4129 11.964536 -43.559517 3.3562808 -2219.6914 0 1928800 -2219.6917 -2219.6917 5.3989659 10.833753 0.52758933 4.8355552 -2219.6917 0 1928900 -2219.6917 -2219.6917 0.39686933 -0.42312609 0.6912444 0.92248967 -2219.6917 0 1929000 -2219.6917 -2219.6917 0.019893001 -0.88800122 0.10647263 0.8412076 -2219.6917 0 1929100 -2219.6917 -2219.6917 -0.015397711 -0.10486345 0.2020357 -0.14336538 -2219.6917 0 1929200 -2219.6917 -2219.6917 0.018302577 -0.053184797 0.051704719 0.056387809 -2219.6917 0 1929300 -2219.6917 -2219.6917 -0.015694132 -0.02799055 -0.025011409 0.0059195615 -2219.6917 0 1929400 -2219.6917 -2219.6917 -0.005227395 -0.0011006863 0.0047502194 -0.019331718 -2219.6917 0 1929490 -2219.6917 -2219.6917 -0.011346349 -0.015501984 -0.015905869 -0.002631193 -2219.6917 0 Loop time of 2.11892 on 1 procs for 948 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 = -2219.57590553 -2219.6916771 -2219.6916771 Force two-norm initial, final = 21.1288 7.66868e-05 Force max component initial, final = 20.7286 5.26238e-05 Final line search alpha, max atom move = 1 5.26238e-05 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3444 | 1.3444 | 1.3444 | 0.0 | 63.45 Neigh | 0.47017 | 0.47017 | 0.47017 | 0.0 | 22.19 Comm | 0.10362 | 0.10362 | 0.10362 | 0.0 | 4.89 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.06 Other | | 0.1992 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 386 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1929490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929490 -2218.6836 -2218.6836 1627.1385 -359.18288 9.7119197 5230.8866 -2218.6836 0 1929500 -2218.7444 -2218.7444 -1759.059 -2884.0933 -2793.6369 400.55316 -2218.7444 0 1929600 -2218.7646 -2218.7646 -12.794637 -33.227037 -1.6847469 -3.4721276 -2218.7646 0 1929700 -2218.7653 -2218.7653 1.735392 1.7900311 6.0884417 -2.6722968 -2218.7653 0 1929800 -2218.7653 -2218.7653 0.80539594 1.0545369 1.6666655 -0.30501449 -2218.7653 0 1929900 -2218.7653 -2218.7653 0.73089425 0.61391731 0.65384529 0.92492015 -2218.7653 0 1930000 -2218.7653 -2218.7653 0.15336992 -0.018577639 0.28509635 0.19359104 -2218.7653 0 1930100 -2218.7653 -2218.7653 0.23542353 0.050476694 0.46709059 0.18870329 -2218.7653 0 1930200 -2218.7653 -2218.7653 -0.17338213 -0.22025026 -0.076328184 -0.22356795 -2218.7653 0 1930300 -2218.7653 -2218.7653 0.0041101289 0.0010368611 0.0053322671 0.0059612584 -2218.7653 0 1930400 -2218.7653 -2218.7653 0.014722042 0.0065523504 0.0032710168 0.034342758 -2218.7653 0 1930500 -2218.7653 -2218.7653 0.00089014839 0.00079511 0.002096512 -0.00022117686 -2218.7653 0 1930600 -2218.7653 -2218.7653 1.5951061e-05 1.3755203e-07 -1.0958932e-05 5.8674564e-05 -2218.7653 0 1930617 -2218.7653 -2218.7653 -0.00018242 -6.587569e-05 -0.00056585052 8.4466223e-05 -2218.7653 0 Loop time of 2.34587 on 1 procs for 1127 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 = -2218.68363817 -2218.76527014 -2218.76527014 Force two-norm initial, final = 17.6519 1.91014e-06 Force max component initial, final = 17.307 1.87285e-06 Final line search alpha, max atom move = 1 1.87285e-06 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6599 | 1.6599 | 1.6599 | 0.0 | 70.76 Neigh | 0.35667 | 0.35667 | 0.35667 | 0.0 | 15.20 Comm | 0.091318 | 0.091318 | 0.091318 | 0.0 | 3.89 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.06 Other | | 0.2363 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 307 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930617 -2217.9667 -2217.9667 1294.3135 -353.15862 20.090852 4216.0082 -2217.9667 0 1930700 -2218.0185 -2218.0185 157.41792 -64.019638 42.124369 494.14904 -2218.0185 0 1930800 -2218.0203 -2218.0203 2.992868 -2.7838504 15.865883 -4.1034282 -2218.0203 0 1930900 -2218.0204 -2218.0204 -0.39192437 4.5131235 0.0042196692 -5.6931163 -2218.0204 0 1931000 -2218.0204 -2218.0204 2.5996397 -0.10970729 4.5400233 3.368603 -2218.0204 0 1931100 -2218.0204 -2218.0204 -0.087268919 -0.28790724 -0.59532541 0.62142589 -2218.0204 0 1931200 -2218.0204 -2218.0204 -0.12093172 -0.26665459 0.24119165 -0.33733223 -2218.0204 0 1931213 -2218.0204 -2218.0204 0.1114934 0.19693052 0.12548922 0.012060451 -2218.0204 0 Loop time of 1.28365 on 1 procs for 596 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 = -2217.96665857 -2218.02039096 -2218.02039096 Force two-norm initial, final = 14.2447 0.000869129 Force max component initial, final = 13.9547 0.000652061 Final line search alpha, max atom move = 1 0.000652061 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74648 | 0.74648 | 0.74648 | 0.0 | 58.15 Neigh | 0.38229 | 0.38229 | 0.38229 | 0.0 | 29.78 Comm | 0.054153 | 0.054153 | 0.054153 | 0.0 | 4.22 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.05 Other | | 0.09988 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 333 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931213 -2217.415 -2217.415 1017.9002 -251.88944 45.332796 3260.2574 -2217.415 0 1931300 -2217.4471 -2217.4471 21.159417 -20.205804 57.159653 26.524402 -2217.4471 0 1931400 -2217.4475 -2217.4475 -13.244194 -17.741857 -1.1812316 -20.809493 -2217.4475 0 1931500 -2217.4475 -2217.4475 0.029161424 -0.50947084 1.3499628 -0.75300767 -2217.4475 0 1931600 -2217.4475 -2217.4475 -0.2295365 -0.21141763 -0.21919172 -0.25800015 -2217.4475 0 1931700 -2217.4475 -2217.4475 0.031137129 0.22498864 -0.16834118 0.036763921 -2217.4475 0 1931800 -2217.4475 -2217.4475 0.00075506921 0.0079112949 -0.0066163991 0.0009703118 -2217.4475 0 1931870 -2217.4475 -2217.4475 -0.059560104 -0.096675304 0.043184287 -0.1251893 -2217.4475 0 Loop time of 1.19679 on 1 procs for 657 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 = -2217.41503639 -2217.44749412 -2217.44749412 Force two-norm initial, final = 11.0106 0.000552747 Force max component initial, final = 10.7947 0.000414506 Final line search alpha, max atom move = 1 0.000414506 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78952 | 0.78952 | 0.78952 | 0.0 | 65.97 Neigh | 0.25668 | 0.25668 | 0.25668 | 0.0 | 21.45 Comm | 0.049656 | 0.049656 | 0.049656 | 0.0 | 4.15 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.06 Other | | 0.1001 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 250 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931870 -2217.0208 -2217.0208 698.0273 -207.72886 5.0235275 2296.7872 -2217.0208 0 1931900 -2217.0362 -2217.0362 9.3452879 7.0354538 45.967332 -24.966923 -2217.0362 0 1932000 -2217.0374 -2217.0374 6.0922737 1.1170681 12.242291 4.917462 -2217.0374 0 1932100 -2217.0374 -2217.0374 -4.5320973 -7.1239918 -2.2905382 -4.1817619 -2217.0374 0 1932200 -2217.0374 -2217.0374 -2.6476556 -3.3968308 0.43148908 -4.9776252 -2217.0374 0 1932300 -2217.0374 -2217.0374 -0.76671069 -0.23507116 -0.51845316 -1.5466078 -2217.0374 0 1932400 -2217.0374 -2217.0374 -0.077991765 -0.0088260335 -0.31573725 0.090587994 -2217.0374 0 1932500 -2217.0374 -2217.0374 -0.24924679 -0.20306551 -0.21536273 -0.32931213 -2217.0374 0 1932600 -2217.0374 -2217.0374 -0.099461466 -0.11888186 -0.047715162 -0.13178737 -2217.0374 0 1932700 -2217.0374 -2217.0374 0.0016966922 0.00087755867 0.0016959642 0.0025165539 -2217.0374 0 1932748 -2217.0374 -2217.0374 -0.0045497017 0.001518004 -0.0040535467 -0.011113562 -2217.0374 0 Loop time of 1.33646 on 1 procs for 878 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.02083792 -2217.03743426 -2217.03743426 Force two-norm initial, final = 7.7671 3.95433e-05 Force max component initial, final = 7.60667 3.68069e-05 Final line search alpha, max atom move = 1 3.68069e-05 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91997 | 0.91997 | 0.91997 | 0.0 | 68.84 Neigh | 0.24884 | 0.24884 | 0.24884 | 0.0 | 18.62 Comm | 0.055887 | 0.055887 | 0.055887 | 0.0 | 4.18 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.07 Other | | 0.1107 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 276 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932748 -2216.7793 -2216.7793 408.3945 -147.024 -16.327743 1388.5352 -2216.7793 0 1932800 -2216.7852 -2216.7852 104.96748 134.92265 86.771561 93.20822 -2216.7852 0 1932900 -2216.7855 -2216.7855 -2.7067993 -2.6115289 -4.362353 -1.1465159 -2216.7855 0 1933000 -2216.7856 -2216.7856 0.72204369 0.54639357 1.0492306 0.57050694 -2216.7856 0 1933100 -2216.7856 -2216.7856 -0.22916985 -0.40568469 -0.31547459 0.033649745 -2216.7856 0 1933200 -2216.7856 -2216.7856 -0.73551787 0.14392975 -1.0044245 -1.3460589 -2216.7856 0 1933300 -2216.7856 -2216.7856 -0.051421005 -0.048873846 -0.18502992 0.079640747 -2216.7856 0 1933344 -2216.7856 -2216.7856 -0.031996148 -0.091796108 -0.0061536872 0.0019613516 -2216.7856 0 Loop time of 0.973299 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.77931537 -2216.78556034 -2216.78556034 Force two-norm initial, final = 4.70455 0.000309761 Force max component initial, final = 4.5995 0.00030411 Final line search alpha, max atom move = 1 0.00030411 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64175 | 0.64175 | 0.64175 | 0.0 | 65.94 Neigh | 0.2102 | 0.2102 | 0.2102 | 0.0 | 21.60 Comm | 0.041866 | 0.041866 | 0.041866 | 0.0 | 4.30 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.06 Other | | 0.07873 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48199 ave 48199 max 48199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48199 Ave neighs/atom = 415.509 Neighbor list builds = 246 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933344 -2216.6862 -2216.6862 179.8153 -12.092799 -8.5261108 560.0648 -2216.6862 0 1933400 -2216.6871 -2216.6871 -2.3680594 -3.6038773 -1.2371988 -2.2631021 -2216.6871 0 1933500 -2216.6872 -2216.6872 5.37385 -0.77117813 11.885744 5.0069838 -2216.6872 0 1933600 -2216.6872 -2216.6872 -0.013451581 -0.090527388 -0.30425944 0.35443209 -2216.6872 0 1933700 -2216.6872 -2216.6872 0.22958775 0.12637094 0.16936649 0.39302581 -2216.6872 0 1933800 -2216.6872 -2216.6872 -0.012732004 -0.036974352 0.0004658064 -0.0016874653 -2216.6872 0 1933900 -2216.6872 -2216.6872 0.0021477231 -0.00097442931 0.0027394619 0.0046781367 -2216.6872 0 1933995 -2216.6872 -2216.6872 7.1544485e-05 -0.0016367676 0.0019381167 -8.6715645e-05 -2216.6872 0 Loop time of 0.975068 on 1 procs for 651 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.68616878 -2216.6871621 -2216.6871621 Force two-norm initial, final = 1.88614 2.50169e-05 Force max component initial, final = 1.85541 6.421e-06 Final line search alpha, max atom move = 1 6.421e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6975 | 0.6975 | 0.6975 | 0.0 | 71.53 Neigh | 0.15242 | 0.15242 | 0.15242 | 0.0 | 15.63 Comm | 0.040171 | 0.040171 | 0.040171 | 0.0 | 4.12 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.07 Other | | 0.08418 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 178 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933995 -2216.7397 -2216.7397 -88.93137 24.336278 -1.2712545 -289.85913 -2216.7397 0 1934000 -2216.7399 -2216.7399 -160.98162 -92.733247 -96.762376 -293.44923 -2216.7399 0 1934100 -2216.74 -2216.74 -5.0092622 16.248977 10.010494 -41.287258 -2216.74 0 1934200 -2216.74 -2216.74 0.076306014 0.044821396 0.72252523 -0.53842859 -2216.74 0 1934300 -2216.74 -2216.74 0.2362224 0.38303807 -0.43885755 0.76448668 -2216.74 0 1934400 -2216.74 -2216.74 -0.081956793 -0.05122777 -0.21233218 0.017689575 -2216.74 0 1934418 -2216.74 -2216.74 -0.073741893 -0.018157905 -0.12734702 -0.075720749 -2216.74 0 Loop time of 0.668457 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.73974239 -2216.74001657 -2216.74001657 Force two-norm initial, final = 0.979467 0.000630392 Force max component initial, final = 0.960308 0.000421893 Final line search alpha, max atom move = 1 0.000421893 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45678 | 0.45678 | 0.45678 | 0.0 | 68.33 Neigh | 0.12692 | 0.12692 | 0.12692 | 0.0 | 18.99 Comm | 0.02838 | 0.02838 | 0.02838 | 0.0 | 4.25 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.07 Other | | 0.05581 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934418 -2216.9399 -2216.9399 -335.04484 90.266338 -7.3012258 -1088.0996 -2216.9399 0 1934500 -2216.9438 -2216.9438 -5.7663195 -7.111999 -8.3734089 -1.8135505 -2216.9438 0 1934600 -2216.9439 -2216.9439 -3.5369316 -4.2005606 -0.82302525 -5.5872089 -2216.9439 0 1934700 -2216.9439 -2216.9439 -1.3150244 -2.9991262 -0.49878408 -0.4471628 -2216.9439 0 1934800 -2216.9439 -2216.9439 -1.4683849 -0.91410941 -1.7059514 -1.785094 -2216.9439 0 1934900 -2216.9439 -2216.9439 -0.012055129 0.0034907187 0.001549063 -0.041205168 -2216.9439 0 1935000 -2216.9439 -2216.9439 -0.1224157 -0.084424558 -0.12543656 -0.15738598 -2216.9439 0 1935100 -2216.9439 -2216.9439 -0.0064759201 -0.010261914 -0.0073253593 -0.0018404873 -2216.9439 0 1935200 -2216.9439 -2216.9439 -0.011366011 0.0050623748 -0.017243874 -0.021916533 -2216.9439 0 1935300 -2216.9439 -2216.9439 -0.00012944402 0.00039321572 -0.00090209494 0.00012054715 -2216.9439 0 1935400 -2216.9439 -2216.9439 0.00017690834 -0.00071743628 0.00072012252 0.00052803877 -2216.9439 0 1935500 -2216.9439 -2216.9439 5.5245883e-05 5.41792e-05 5.5373255e-05 5.6185195e-05 -2216.9439 0 1935600 -2216.9439 -2216.9439 6.7188311e-09 3.0412474e-08 -3.0430602e-08 2.0174621e-08 -2216.9439 0 1935700 -2216.9439 -2216.9439 2.6757861e-09 2.1779284e-09 2.9065257e-09 2.9429041e-09 -2216.9439 0 1935710 -2216.9439 -2216.9439 1.4631749e-09 3.5464544e-09 2.1600616e-09 -1.3169913e-09 -2216.9439 0 Loop time of 1.83526 on 1 procs for 1292 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 = -2216.93989059 -2216.94394357 -2216.94394357 Force two-norm initial, final = 3.67899 2.31026e-11 Force max component initial, final = 3.6048 1.1748e-11 Final line search alpha, max atom move = 1 1.1748e-11 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3952 | 1.3952 | 1.3952 | 0.0 | 76.02 Neigh | 0.19856 | 0.19856 | 0.19856 | 0.0 | 10.82 Comm | 0.073023 | 0.073023 | 0.073023 | 0.0 | 3.98 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.07 Other | | 0.1669 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 218 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1935710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935710 -2217.2918 -2217.2918 -595.37874 155.75976 -19.918788 -1921.9772 -2217.2918 0 1935800 -2217.304 -2217.304 -15.770127 73.787037 -25.894676 -95.202742 -2217.304 0 1935900 -2217.3043 -2217.3043 1.7090102 1.7539193 2.2788335 1.0942778 -2217.3043 0 1936000 -2217.3043 -2217.3043 -6.6202504 -4.5486364 -10.410972 -4.9011423 -2217.3043 0 1936100 -2217.3043 -2217.3043 3.0377356 8.1692963 -0.3526024 1.2965127 -2217.3043 0 1936200 -2217.3043 -2217.3043 0.42220239 0.87777371 0.51650027 -0.1276668 -2217.3043 0 1936300 -2217.3043 -2217.3043 -0.0022288498 0.022311169 -0.04962013 0.020622412 -2217.3043 0 1936400 -2217.3043 -2217.3043 -0.021134605 -0.032304846 -0.017403123 -0.013695848 -2217.3043 0 1936500 -2217.3043 -2217.3043 -0.00036397425 -0.00014330787 -0.00051116945 -0.00043744543 -2217.3043 0 1936576 -2217.3043 -2217.3043 -5.1147342e-07 -1.2641341e-05 -2.3434912e-06 1.3450412e-05 -2217.3043 0 Loop time of 1.39166 on 1 procs for 866 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 = -2217.29181022 -2217.3043008 -2217.3043008 Force two-norm initial, final = 6.4927 1.78925e-07 Force max component initial, final = 6.36679 4.45559e-08 Final line search alpha, max atom move = 1 4.45559e-08 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89449 | 0.89449 | 0.89449 | 0.0 | 64.27 Neigh | 0.32958 | 0.32958 | 0.32958 | 0.0 | 23.68 Comm | 0.060165 | 0.060165 | 0.060165 | 0.0 | 4.32 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.06 Other | | 0.1064 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 374 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1936576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936576 -2217.8003 -2217.8003 -827.38332 229.03745 -25.895425 -2685.292 -2217.8003 0 1936600 -2217.8227 -2217.8227 -103.99676 -60.382779 1.955334 -253.56282 -2217.8227 0 1936700 -2217.8251 -2217.8251 -82.165643 -159.26579 -53.419748 -33.811386 -2217.8251 0 1936800 -2217.8256 -2217.8256 -0.8232383 -0.86850519 -0.15288204 -1.4483277 -2217.8256 0 1936900 -2217.8256 -2217.8256 -2.6152563 1.3419252 -0.79279204 -8.394902 -2217.8256 0 1937000 -2217.8256 -2217.8256 -0.16329493 -0.24292104 -0.13504108 -0.11192266 -2217.8256 0 1937100 -2217.8256 -2217.8256 0.050691874 0.06018733 -0.13453615 0.22642444 -2217.8256 0 1937110 -2217.8256 -2217.8256 0.15987971 0.14555197 0.18377162 0.15031555 -2217.8256 0 Loop time of 0.877795 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.80030273 -2217.8255833 -2217.8255833 Force two-norm initial, final = 9.07716 0.00103045 Force max component initial, final = 8.89387 0.000608537 Final line search alpha, max atom move = 1 0.000608537 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54313 | 0.54313 | 0.54313 | 0.0 | 61.87 Neigh | 0.23178 | 0.23178 | 0.23178 | 0.0 | 26.41 Comm | 0.038612 | 0.038612 | 0.038612 | 0.0 | 4.40 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.05 Other | | 0.06368 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 272 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1937110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937110 -2218.473 -2218.473 -1076.8057 266.79228 -12.765961 -3484.4435 -2218.473 0 1937200 -2218.5151 -2218.5151 -2.4445828 -7.5230167 -5.9585493 6.1478176 -2218.5151 0 1937300 -2218.516 -2218.516 -4.0247229 -7.4414836 0.28159119 -4.9142764 -2218.516 0 1937400 -2218.516 -2218.516 1.6627817 1.0190714 2.5772274 1.3920462 -2218.516 0 1937500 -2218.516 -2218.516 2.1140972 3.836733 2.8905035 -0.38494486 -2218.516 0 1937600 -2218.516 -2218.516 0.85980896 -1.3760338 2.3459427 1.609518 -2218.516 0 1937700 -2218.516 -2218.516 -0.32632735 -0.63831661 -0.029180836 -0.3114846 -2218.516 0 1937800 -2218.516 -2218.516 -0.32809405 -0.098059443 -0.39900668 -0.48721602 -2218.516 0 1937900 -2218.516 -2218.516 0.25466616 0.43537638 0.16803162 0.16059049 -2218.516 0 1937974 -2218.516 -2218.516 -0.014275492 -0.13347831 0.029395493 0.061256343 -2218.516 0 Loop time of 1.45819 on 1 procs for 864 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.47296127 -2218.51598463 -2218.51598463 Force two-norm initial, final = 11.767 0.000527495 Force max component initial, final = 11.538 0.000441838 Final line search alpha, max atom move = 1 0.000441838 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95978 | 0.95978 | 0.95978 | 0.0 | 65.82 Neigh | 0.31589 | 0.31589 | 0.31589 | 0.0 | 21.66 Comm | 0.062711 | 0.062711 | 0.062711 | 0.0 | 4.30 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.06 Other | | 0.1187 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 350 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1937974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937974 -2219.3189 -2219.3189 -1339.358 269.97681 -23.237059 -4264.8139 -2219.3189 0 1938000 -2219.3752 -2219.3752 108.3976 -14.232442 31.48449 307.94075 -2219.3752 0 1938100 -2219.3839 -2219.3839 135.10807 260.72129 146.71539 -2.1124711 -2219.3839 0 1938200 -2219.3846 -2219.3846 -3.633663 -2.9380983 -4.6975167 -3.2653738 -2219.3846 0 1938300 -2219.3846 -2219.3846 1.4953082 -0.74261988 2.9617989 2.2667454 -2219.3846 0 1938400 -2219.3846 -2219.3846 -0.32684838 -0.41977226 -0.059530602 -0.50124227 -2219.3846 0 1938500 -2219.3846 -2219.3846 0.17671802 0.79148149 -0.1653226 -0.096004815 -2219.3846 0 1938600 -2219.3846 -2219.3846 0.044923271 -0.023035008 0.11476212 0.043042706 -2219.3846 0 1938700 -2219.3846 -2219.3846 0.017312304 -0.0040682235 -0.10064892 0.15665406 -2219.3846 0 1938706 -2219.3846 -2219.3846 -0.23385528 -0.16143746 -0.099313597 -0.44081477 -2219.3846 0 Loop time of 1.30758 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.31886126 -2219.38461397 -2219.38461397 Force two-norm initial, final = 14.388 0.0016833 Force max component initial, final = 14.1177 0.00145921 Final line search alpha, max atom move = 1 0.00145921 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79975 | 0.79975 | 0.79975 | 0.0 | 61.16 Neigh | 0.34898 | 0.34898 | 0.34898 | 0.0 | 26.69 Comm | 0.058443 | 0.058443 | 0.058443 | 0.0 | 4.47 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.06 Other | | 0.09942 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 388 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1938706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938706 -2220.3481 -2220.3481 -1576.4557 282.70067 1.5990752 -5013.6668 -2220.3481 0 1938800 -2220.4392 -2220.4392 13.915913 51.995397 -48.459442 38.211785 -2220.4392 0 1938900 -2220.4412 -2220.4412 -6.3235114 -2.5573462 -9.6768749 -6.736313 -2220.4412 0 1939000 -2220.4412 -2220.4412 -8.0183296 -16.865575 3.818453 -11.007867 -2220.4412 0 1939100 -2220.4412 -2220.4412 -0.093559199 0.68287487 -1.0542917 0.090739241 -2220.4412 0 1939167 -2220.4412 -2220.4412 0.24345369 0.13928942 0.30534718 0.28572445 -2220.4412 0 Loop time of 0.866327 on 1 procs for 461 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.34806899 -2220.44123755 -2220.44123755 Force two-norm initial, final = 16.9068 0.00145985 Force max component initial, final = 16.5904 0.00101 Final line search alpha, max atom move = 1 0.00101 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47618 | 0.47618 | 0.47618 | 0.0 | 54.97 Neigh | 0.29142 | 0.29142 | 0.29142 | 0.0 | 33.64 Comm | 0.041039 | 0.041039 | 0.041039 | 0.0 | 4.74 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.05 Other | | 0.05716 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48215 Ave neighs/atom = 415.647 Neighbor list builds = 341 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939167 -2221.5696 -2221.5696 -1833.4146 236.0836 4.5475926 -5740.875 -2221.5696 0 1939200 -2221.6817 -2221.6817 -274.18294 -479.10019 -89.130981 -254.31765 -2221.6817 0 1939300 -2221.6937 -2221.6937 7.8440551 56.324143 -17.865786 -14.926193 -2221.6937 0 1939400 -2221.6945 -2221.6945 15.863019 -25.390969 30.332931 42.647095 -2221.6945 0 1939500 -2221.6946 -2221.6946 -0.622049 1.0191499 -0.49266319 -2.3926338 -2221.6946 0 1939600 -2221.6946 -2221.6946 -0.23635014 -0.093528477 -0.97283626 0.35731432 -2221.6946 0 1939700 -2221.6946 -2221.6946 -2.1914999 -6.2766173 0.044815514 -0.34269784 -2221.6946 0 1939800 -2221.6946 -2221.6946 0.44024311 0.21069573 0.22906759 0.88096602 -2221.6946 0 1939900 -2221.6946 -2221.6946 0.052321133 -0.26708797 0.39123036 0.032821018 -2221.6946 0 1940000 -2221.6946 -2221.6946 0.21087378 0.045373937 0.26132532 0.32592209 -2221.6946 0 1940100 -2221.6946 -2221.6946 -0.16272419 0.029066317 -0.27827612 -0.23896277 -2221.6946 0 1940200 -2221.6946 -2221.6946 -0.046902878 -0.20560987 0.052387518 0.012513718 -2221.6946 0 1940300 -2221.6946 -2221.6946 -0.0022151584 -0.0010303539 -0.0037147549 -0.0019003664 -2221.6946 0 1940342 -2221.6946 -2221.6946 0.00036718844 0.00012866177 0.00079294416 0.00017995939 -2221.6946 0 Loop time of 1.85766 on 1 procs for 1175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.56962292 -2221.69460102 -2221.69460102 Force two-norm initial, final = 19.344 3.8633e-06 Force max component initial, final = 18.9883 2.62153e-06 Final line search alpha, max atom move = 1 2.62153e-06 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2088 | 1.2088 | 1.2088 | 0.0 | 65.07 Neigh | 0.42364 | 0.42364 | 0.42364 | 0.0 | 22.80 Comm | 0.080626 | 0.080626 | 0.080626 | 0.0 | 4.34 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.06 Other | | 0.1432 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48263 ave 48263 max 48263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48263 Ave neighs/atom = 416.06 Neighbor list builds = 485 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1940342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940342 -2222.9872 -2222.9872 -2108.9232 123.66914 22.450913 -6472.8895 -2222.9872 0 1940400 -2223.1412 -2223.1412 108.56317 9.0111047 -858.31892 1174.9973 -2223.1412 0 1940500 -2223.1474 -2223.1474 -54.449608 -307.66675 118.09083 26.22709 -2223.1474 0 1940600 -2223.1478 -2223.1478 3.2612268 -3.3636402 12.520831 0.62648905 -2223.1478 0 1940700 -2223.1478 -2223.1478 -1.2389383 -1.1384218 -1.0779651 -1.5004279 -2223.1478 0 1940800 -2223.1478 -2223.1478 -0.27552155 -0.4883347 -0.67740367 0.33917373 -2223.1478 0 1940900 -2223.1478 -2223.1478 0.18009851 1.6415775 -0.70793475 -0.3933472 -2223.1478 0 1941000 -2223.1478 -2223.1478 0.11486233 0.082568992 0.32949101 -0.067473018 -2223.1478 0 1941100 -2223.1478 -2223.1478 0.017246469 0.027021529 0.0080532167 0.016664662 -2223.1478 0 1941148 -2223.1478 -2223.1478 0.018477787 -0.0018657236 0.044614838 0.012684246 -2223.1478 0 Loop time of 1.38537 on 1 procs for 806 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 = -2222.9872441 -2223.14781321 -2223.14781321 Force two-norm initial, final = 21.7886 0.00015574 Force max component initial, final = 21.3987 0.000147417 Final line search alpha, max atom move = 1 0.000147417 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84786 | 0.84786 | 0.84786 | 0.0 | 61.20 Neigh | 0.37397 | 0.37397 | 0.37397 | 0.0 | 26.99 Comm | 0.061671 | 0.061671 | 0.061671 | 0.0 | 4.45 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.06 Other | | 0.1009 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 432 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1941148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941148 -2224.5962 -2224.5962 -2317.4992 -24.845484 62.891087 -6990.5433 -2224.5962 0 1941200 -2224.7799 -2224.7799 77.141991 125.36468 -262.76792 368.82921 -2224.7799 0 1941300 -2224.7901 -2224.7901 -8.9751185 -3.2042889 -40.271355 16.550288 -2224.7901 0 1941400 -2224.7903 -2224.7903 0.47075075 6.2323238 -8.2794631 3.4593915 -2224.7903 0 1941500 -2224.7903 -2224.7903 1.9204485 -4.3216869 3.2463784 6.8366541 -2224.7903 0 1941600 -2224.7903 -2224.7903 -0.16598095 -0.23588679 0.17766545 -0.43972151 -2224.7903 0 1941700 -2224.7903 -2224.7903 -0.38592463 -0.067730889 -1.1476793 0.057636339 -2224.7903 0 1941800 -2224.7903 -2224.7903 0.046979695 0.049337699 0.035513631 0.056087756 -2224.7903 0 1941900 -2224.7903 -2224.7903 -0.00021804426 -0.0039507809 0.0010737101 0.0022229381 -2224.7903 0 1942000 -2224.7903 -2224.7903 -0.00035867677 8.5642973e-05 -0.0006996329 -0.00046204038 -2224.7903 0 1942100 -2224.7903 -2224.7903 -1.0319852e-05 -1.6080991e-05 -6.0759524e-06 -8.8026136e-06 -2224.7903 0 1942200 -2224.7903 -2224.7903 -3.7125474e-07 -9.4134354e-07 5.5914894e-08 -2.2833558e-07 -2224.7903 0 1942209 -2224.7903 -2224.7903 2.7049148e-06 3.7438871e-06 1.9997152e-06 2.3711421e-06 -2224.7903 0 Loop time of 1.65743 on 1 procs for 1061 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 = -2224.59619925 -2224.79030892 -2224.79030892 Force two-norm initial, final = 23.5329 1.60843e-08 Force max component initial, final = 23.0968 1.23611e-08 Final line search alpha, max atom move = 1 1.23611e-08 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 66.63 Neigh | 0.35068 | 0.35068 | 0.35068 | 0.0 | 21.16 Comm | 0.071579 | 0.071579 | 0.071579 | 0.0 | 4.32 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.06 Other | | 0.1296 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 404 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942209 -2226.3644 -2226.3644 -2483.3418 -234.02643 147.6989 -7363.698 -2226.3644 0 1942300 -2226.5818 -2226.5818 77.4583 122.85243 270.52722 -161.00475 -2226.5818 0 1942400 -2226.585 -2226.585 -39.982356 -3.8831609 -109.53399 -6.5299126 -2226.585 0 1942500 -2226.5851 -2226.5851 0.29471487 0.8508251 -4.4243208 4.4576403 -2226.5851 0 1942600 -2226.5851 -2226.5851 -0.54776463 1.327171 0.79400875 -3.7644736 -2226.5851 0 1942700 -2226.5851 -2226.5851 -0.91316139 -2.8187885 0.069542569 0.0097617954 -2226.5851 0 1942800 -2226.5851 -2226.5851 0.51083363 0.31615856 1.4863978 -0.27005546 -2226.5851 0 1942900 -2226.5851 -2226.5851 0.044910016 -0.074731077 0.26896375 -0.059502628 -2226.5851 0 1942969 -2226.5851 -2226.5851 -0.18889654 -0.17108607 -0.22210538 -0.17349818 -2226.5851 0 Loop time of 1.36771 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.36441559 -2226.58514774 -2226.58514774 Force two-norm initial, final = 24.8048 0.00110686 Force max component initial, final = 24.3149 0.000732968 Final line search alpha, max atom move = 1 0.000732968 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80842 | 0.80842 | 0.80842 | 0.0 | 59.11 Neigh | 0.39699 | 0.39699 | 0.39699 | 0.0 | 29.03 Comm | 0.061218 | 0.061218 | 0.061218 | 0.0 | 4.48 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.06 Other | | 0.1001 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 445 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942969 -2228.2255 -2228.2255 -2568.6254 -507.55138 269.59754 -7467.9225 -2228.2255 0 1943000 -2228.4331 -2228.4331 -140.19469 -46.00894 -285.9201 -88.655022 -2228.4331 0 1943100 -2228.455 -2228.455 8.2159416 -0.92076108 1.1611905 24.407395 -2228.455 0 1943200 -2228.4554 -2228.4554 -7.5478771 -54.887426 10.225256 22.01854 -2228.4554 0 1943300 -2228.4555 -2228.4555 -6.9009485 13.146739 -18.029175 -15.820409 -2228.4555 0 1943400 -2228.4555 -2228.4555 -2.0010034 -3.1399249 -0.10666248 -2.7564229 -2228.4555 0 1943500 -2228.4555 -2228.4555 -0.50024437 -0.42112111 -0.072684417 -1.0069276 -2228.4555 0 1943600 -2228.4555 -2228.4555 -2.7335507 -1.3042915 -3.8930884 -3.0032723 -2228.4555 0 1943700 -2228.4555 -2228.4555 -0.25576961 -0.35831044 -0.096453392 -0.31254501 -2228.4555 0 1943800 -2228.4555 -2228.4555 0.011576783 0.011799001 0.011047453 0.011883895 -2228.4555 0 1943900 -2228.4555 -2228.4555 -0.0023384615 -0.0026815727 -0.0020106154 -0.0023231964 -2228.4555 0 1943984 -2228.4555 -2228.4555 0.0081768903 0.0087945509 0.0045247564 0.011211363 -2228.4555 0 Loop time of 1.75798 on 1 procs for 1015 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 = -2228.2255454 -2228.45552756 -2228.45552756 Force two-norm initial, final = 25.2058 4.98067e-05 Force max component initial, final = 24.6435 3.69998e-05 Final line search alpha, max atom move = 1 3.69998e-05 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.091 | 1.091 | 1.091 | 0.0 | 62.06 Neigh | 0.44647 | 0.44647 | 0.44647 | 0.0 | 25.40 Comm | 0.076495 | 0.076495 | 0.076495 | 0.0 | 4.35 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.06 Other | | 0.1428 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48342 ave 48342 max 48342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48342 Ave neighs/atom = 416.741 Neighbor list builds = 518 Dangerous builds = 375 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1943984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943984 -2230.0546 -2230.0546 -2451.6204 -855.02557 497.08378 -6996.9195 -2230.0546 0 1944000 -2230.2222 -2230.2222 -548.25251 -450.59417 -1220.3015 26.138189 -2230.2222 0 1944100 -2230.2608 -2230.2608 10.159869 -9.2876743 11.268525 28.498755 -2230.2608 0 1944200 -2230.2619 -2230.2619 8.4745474 7.4965888 3.7493628 14.17769 -2230.2619 0 1944300 -2230.262 -2230.262 -6.0138081 0.25676803 -4.5780159 -13.720176 -2230.262 0 1944400 -2230.262 -2230.262 0.86247568 -2.0427002 -0.87328679 5.503414 -2230.262 0 1944500 -2230.262 -2230.262 0.70580908 0.90670755 0.28503674 0.92568296 -2230.262 0 1944600 -2230.262 -2230.262 0.18855093 0.049942153 0.33841246 0.17729818 -2230.262 0 1944700 -2230.262 -2230.262 -0.22911769 -0.042587015 0.31306302 -0.95782907 -2230.262 0 1944800 -2230.262 -2230.262 0.010160284 0.02868498 -0.0055972165 0.0073930894 -2230.262 0 1944900 -2230.262 -2230.262 0.0206088 0.013065421 0.0083394911 0.040421489 -2230.262 0 1945000 -2230.262 -2230.262 0.0068332198 0.0080730754 0.0097328646 0.0026937194 -2230.262 0 1945100 -2230.262 -2230.262 -0.00025540279 -0.00050552377 -0.00042689199 0.00016620738 -2230.262 0 1945177 -2230.262 -2230.262 6.8236742e-09 1.9241231e-08 -8.2636693e-08 8.3866484e-08 -2230.262 0 Loop time of 1.86283 on 1 procs for 1193 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 = -2230.05459743 -2230.26201112 -2230.26201112 Force two-norm initial, final = 23.7822 9.65159e-10 Force max component initial, final = 23.0748 2.76611e-10 Final line search alpha, max atom move = 1 2.76611e-10 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.246 | 1.246 | 1.246 | 0.0 | 66.89 Neigh | 0.39219 | 0.39219 | 0.39219 | 0.0 | 21.05 Comm | 0.078864 | 0.078864 | 0.078864 | 0.0 | 4.23 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.06 Other | | 0.1444 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 459 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1945177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945177 -2231.6607 -2231.6607 -2121.7342 -1250.4261 812.56822 -5927.3448 -2231.6607 0 1945200 -2231.791 -2231.791 -284.6662 -195.13915 827.52167 -1486.3811 -2231.791 0 1945300 -2231.8085 -2231.8085 -38.907795 10.583131 -99.726911 -27.579604 -2231.8085 0 1945400 -2231.81 -2231.81 0.22664569 0.0041990276 -9.4014196 10.077158 -2231.81 0 1945500 -2231.81 -2231.81 3.8726482 -3.8937147 -1.9224937 17.434153 -2231.81 0 1945600 -2231.81 -2231.81 -0.1855463 1.7867146 -1.3816882 -0.96166529 -2231.81 0 1945700 -2231.81 -2231.81 -0.030565999 -0.010682841 -0.073749069 -0.0072660868 -2231.81 0 1945800 -2231.81 -2231.81 -0.021145243 0.025004802 -0.034930392 -0.053510138 -2231.81 0 1945900 -2231.81 -2231.81 -0.066334005 -0.10684266 -0.010391927 -0.081767428 -2231.81 0 1946000 -2231.81 -2231.81 -0.025609451 -0.033902332 -0.013570228 -0.029355793 -2231.81 0 1946078 -2231.81 -2231.81 -0.0032922584 -0.0055635046 -0.0090439698 0.0047306994 -2231.81 0 Loop time of 1.55106 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.66070143 -2231.8100473 -2231.8100473 Force two-norm initial, final = 20.5554 4.36073e-05 Force max component initial, final = 19.5363 2.97915e-05 Final line search alpha, max atom move = 1 2.97915e-05 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96946 | 0.96946 | 0.96946 | 0.0 | 62.50 Neigh | 0.39354 | 0.39354 | 0.39354 | 0.0 | 25.37 Comm | 0.068019 | 0.068019 | 0.068019 | 0.0 | 4.39 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.06 Other | | 0.1189 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 430 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946078 -2232.8152 -2232.8152 -1585.9806 -1676.7247 1154.2914 -4235.5085 -2232.8152 0 1946100 -2232.8786 -2232.8786 63.528976 342.07542 338.85163 -490.34012 -2232.8786 0 1946200 -2232.8883 -2232.8883 -102.6518 -73.246166 -82.169285 -152.53994 -2232.8883 0 1946300 -2232.8888 -2232.8888 -16.846991 -31.993624 -9.9558879 -8.5914601 -2232.8888 0 1946400 -2232.8888 -2232.8888 -2.9022516 2.4183213 -7.0186718 -4.1064043 -2232.8888 0 1946500 -2232.8888 -2232.8888 1.6055715 1.0132974 3.917736 -0.11431895 -2232.8888 0 1946600 -2232.8888 -2232.8888 -0.33200616 -2.0612793 1.9895719 -0.92431112 -2232.8888 0 1946700 -2232.8888 -2232.8888 0.02424517 0.14280363 -0.073135557 0.0030674395 -2232.8888 0 1946742 -2232.8888 -2232.8888 -0.051581119 -0.11460259 0.017046641 -0.05718741 -2232.8888 0 Loop time of 1.19237 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.81519718 -2232.88878832 -2232.88878832 Force two-norm initial, final = 15.7514 0.000469495 Force max component initial, final = 13.9536 0.000377472 Final line search alpha, max atom move = 1 0.000377472 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6772 | 0.6772 | 0.6772 | 0.0 | 56.80 Neigh | 0.37862 | 0.37862 | 0.37862 | 0.0 | 31.75 Comm | 0.055197 | 0.055197 | 0.055197 | 0.0 | 4.63 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.05 Other | | 0.08055 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 450 Dangerous builds = 325 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946742 -2233.3522 -2233.3522 -698.72927 -1810.9236 1573.3326 -1858.5968 -2233.3522 0 1946800 -2233.3668 -2233.3668 67.335153 -13.020936 32.555205 182.47119 -2233.3668 0 1946900 -2233.3674 -2233.3674 -11.01446 -1.0180008 -30.92132 -1.1040598 -2233.3674 0 1947000 -2233.3675 -2233.3675 -1.4336771 -0.22987452 -1.7219538 -2.3492031 -2233.3675 0 1947100 -2233.3675 -2233.3675 -0.85350133 -1.7774854 -2.3470946 1.564076 -2233.3675 0 1947200 -2233.3675 -2233.3675 0.29071898 0.69849548 -0.71971766 0.8933791 -2233.3675 0 1947300 -2233.3675 -2233.3675 -0.010767417 -0.0079109054 -0.022494822 -0.0018965227 -2233.3675 0 1947400 -2233.3675 -2233.3675 0.0053810802 -0.024338181 0.022425429 0.018055992 -2233.3675 0 1947500 -2233.3675 -2233.3675 -0.0036467251 -0.0033923929 -0.0043540535 -0.0031937288 -2233.3675 0 1947600 -2233.3675 -2233.3675 7.4453691e-06 -4.3506176e-06 2.3956918e-05 2.7298067e-06 -2233.3675 0 1947700 -2233.3675 -2233.3675 1.9113447e-07 -3.9803125e-07 9.2210948e-08 8.792237e-07 -2233.3675 0 1947800 -2233.3675 -2233.3675 -2.7189257e-09 -5.9997126e-08 -1.3055716e-08 6.4896065e-08 -2233.3675 0 1947831 -2233.3675 -2233.3675 9.4431629e-09 9.1509679e-09 9.1554345e-09 1.0023086e-08 -2233.3675 0 Loop time of 1.60462 on 1 procs for 1089 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.35219364 -2233.36748586 -2233.36748586 Force two-norm initial, final = 10.0801 8.22275e-11 Force max component initial, final = 6.12107 3.30113e-11 Final line search alpha, max atom move = 1 3.30113e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1307 | 1.1307 | 1.1307 | 0.0 | 70.46 Neigh | 0.27179 | 0.27179 | 0.27179 | 0.0 | 16.94 Comm | 0.066273 | 0.066273 | 0.066273 | 0.0 | 4.13 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.07 Other | | 0.1346 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48523 ave 48523 max 48523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48523 Ave neighs/atom = 418.302 Neighbor list builds = 316 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1947831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947831 -2233.266 -2233.266 147.59046 -1827.7387 1853.883 416.62706 -2233.266 0 1947900 -2233.2683 -2233.2683 -5.1945143 -24.588561 24.258217 -15.253199 -2233.2683 0 1948000 -2233.2683 -2233.2683 6.3467522 12.41807 8.3976248 -1.7754385 -2233.2683 0 1948100 -2233.2683 -2233.2683 0.589605 0.68237886 0.65841679 0.42801935 -2233.2683 0 1948200 -2233.2683 -2233.2683 -0.15412088 -0.26653061 -0.25758844 0.061756401 -2233.2683 0 1948300 -2233.2683 -2233.2683 0.06410908 -0.010666462 0.23466885 -0.031675153 -2233.2683 0 1948400 -2233.2683 -2233.2683 0.045786398 0.083281906 0.064521747 -0.01044446 -2233.2683 0 1948500 -2233.2683 -2233.2683 0.037500025 -0.0025885258 -0.0034504965 0.1185391 -2233.2683 0 1948600 -2233.2683 -2233.2683 -0.0064653362 -0.019701858 -0.0035601788 0.0038660283 -2233.2683 0 1948668 -2233.2683 -2233.2683 1.5754196e-05 5.5927641e-05 -0.0001490947 0.00014042965 -2233.2683 0 Loop time of 1.20507 on 1 procs for 837 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.26604463 -2233.26829558 -2233.26829558 Force two-norm initial, final = 8.68685 7.49301e-07 Force max component initial, final = 6.10474 4.90848e-07 Final line search alpha, max atom move = 1 4.90848e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8621 | 0.8621 | 0.8621 | 0.0 | 71.54 Neigh | 0.19151 | 0.19151 | 0.19151 | 0.0 | 15.89 Comm | 0.049259 | 0.049259 | 0.049259 | 0.0 | 4.09 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.06 Other | | 0.1013 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 224 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948668 -2233.562 -2233.562 -436.78829 -78.098749 -56.151349 -1176.1148 -2233.562 0 1948700 -2233.567 -2233.567 -20.333443 -3.2993986 17.089931 -74.790861 -2233.567 0 1948800 -2233.5675 -2233.5675 18.822091 87.72878 -15.307815 -15.954693 -2233.5675 0 1948900 -2233.5676 -2233.5676 0.98435774 0.4424297 1.7576866 0.75295695 -2233.5676 0 1949000 -2233.5676 -2233.5676 -0.31964467 -0.53159449 -0.41957668 -0.007762854 -2233.5676 0 1949100 -2233.5676 -2233.5676 0.11970278 0.11804298 0.10197183 0.13909353 -2233.5676 0 1949200 -2233.5676 -2233.5676 0.058132476 0.010682128 0.098588726 0.065126574 -2233.5676 0 1949300 -2233.5676 -2233.5676 -4.7436947e-05 0.00022502149 0.00023437298 -0.00060170532 -2233.5676 0 1949400 -2233.5676 -2233.5676 3.1063778e-06 0.00016781281 -0.00016261968 4.1259996e-06 -2233.5676 0 1949457 -2233.5676 -2233.5676 -1.6876869e-06 -1.2059389e-06 -1.452551e-06 -2.4045709e-06 -2233.5676 0 Loop time of 1.30117 on 1 procs for 789 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 = -2233.56198771 -2233.56757034 -2233.56757034 Force two-norm initial, final = 3.97426 1.00904e-08 Force max component initial, final = 3.87298 7.91857e-09 Final line search alpha, max atom move = 1 7.91857e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87366 | 0.87366 | 0.87366 | 0.0 | 67.14 Neigh | 0.2685 | 0.2685 | 0.2685 | 0.0 | 20.64 Comm | 0.053834 | 0.053834 | 0.053834 | 0.0 | 4.14 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.06 Other | | 0.1042 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 Neighbor list builds = 310 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949457 -2233.0861 -2233.0861 718.73247 -1762.7378 2012.899 1906.0362 -2233.0861 0 1949500 -2233.1005 -2233.1005 -51.376771 178.87926 -234.45551 -98.554067 -2233.1005 0 1949600 -2233.1013 -2233.1013 -12.347176 -21.341193 -20.29283 4.592494 -2233.1013 0 1949700 -2233.1013 -2233.1013 -0.22455569 0.48518557 -1.7270482 0.56819554 -2233.1013 0 1949800 -2233.1013 -2233.1013 0.092287108 1.3468167 0.4296418 -1.4995972 -2233.1013 0 1949900 -2233.1013 -2233.1013 -2.965887 -3.2260075 -4.7114835 -0.96016996 -2233.1013 0 1949998 -2233.1013 -2233.1013 -0.042123344 -0.059491167 -0.03478517 -0.032093695 -2233.1013 0 Loop time of 1.06 on 1 procs for 541 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 = -2233.08607305 -2233.10132541 -2233.10132541 Force two-norm initial, final = 10.9016 0.000295426 Force max component initial, final = 6.628 0.000195968 Final line search alpha, max atom move = 1 0.000195968 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64896 | 0.64896 | 0.64896 | 0.0 | 61.22 Neigh | 0.27906 | 0.27906 | 0.27906 | 0.0 | 26.33 Comm | 0.045035 | 0.045035 | 0.045035 | 0.0 | 4.25 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.05 Other | | 0.08625 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 282 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949998 -2232.3636 -2232.3636 1164.73 -1437.4611 1946.3119 2985.3393 -2232.3636 0 1950000 -2232.3665 -2232.3665 -104.71859 170.44485 -24.097508 -460.5031 -2232.3665 0 1950100 -2232.3964 -2232.3964 -3.095125 -36.964229 -38.242085 65.920938 -2232.3964 0 1950200 -2232.3969 -2232.3969 7.0753401 6.5926894 -3.4700654 18.103396 -2232.3969 0 1950300 -2232.3969 -2232.3969 -8.1445785 -14.995681 -4.4322385 -5.0058155 -2232.3969 0 1950400 -2232.3969 -2232.3969 -0.58506602 -1.2996044 -3.1148012 2.6592075 -2232.3969 0 1950500 -2232.3969 -2232.3969 -0.70697248 -3.1082821 1.2375895 -0.25022482 -2232.3969 0 1950600 -2232.3969 -2232.3969 0.089525316 0.2837308 -0.12240241 0.10724756 -2232.3969 0 1950700 -2232.3969 -2232.3969 0.043553962 0.049069875 0.014766031 0.066825981 -2232.3969 0 1950799 -2232.3969 -2232.3969 0.0020666485 0.0018343683 -0.0053915449 0.0097571222 -2232.3969 0 Loop time of 1.42729 on 1 procs for 801 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 = -2232.36361118 -2232.39687159 -2232.39687159 Force two-norm initial, final = 12.8249 3.75647e-05 Force max component initial, final = 9.83127 3.21304e-05 Final line search alpha, max atom move = 1 3.21304e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94148 | 0.94148 | 0.94148 | 0.0 | 65.96 Neigh | 0.30754 | 0.30754 | 0.30754 | 0.0 | 21.55 Comm | 0.059783 | 0.059783 | 0.059783 | 0.0 | 4.19 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.06 Other | | 0.1174 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 318 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1950799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950799 -2231.5907 -2231.5907 1269.4059 -1223.7865 1728.817 3303.1872 -2231.5907 0 1950800 -2231.5932 -2231.5932 -843.93546 -1356.1061 -544.9238 -630.77644 -2231.5932 0 1950900 -2231.6299 -2231.6299 81.645508 25.566509 178.8576 40.512412 -2231.6299 0 1951000 -2231.6302 -2231.6302 4.4124697 -1.0223602 -9.149454 23.409223 -2231.6302 0 1951100 -2231.6302 -2231.6302 -2.8939578 -1.5010182 -1.2016328 -5.9792224 -2231.6302 0 1951200 -2231.6302 -2231.6302 2.8452089 -0.052855966 2.7415079 5.8469748 -2231.6302 0 1951300 -2231.6302 -2231.6302 -0.67868932 0.56424689 -0.86742608 -1.7328888 -2231.6302 0 1951400 -2231.6302 -2231.6302 0.36282725 0.24956342 1.1315339 -0.29261559 -2231.6302 0 1951500 -2231.6302 -2231.6302 0.48953019 0.53335625 -0.67007677 1.6053111 -2231.6302 0 1951600 -2231.6302 -2231.6302 0.32004976 0.30550254 0.20614206 0.44850468 -2231.6302 0 1951700 -2231.6302 -2231.6302 -0.012415814 0.062807042 -0.035847967 -0.064206516 -2231.6302 0 1951775 -2231.6302 -2231.6302 -0.19721766 -0.20659919 -0.20283481 -0.18221899 -2231.6302 0 Loop time of 1.83883 on 1 procs for 976 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 = -2231.59068912 -2231.63023589 -2231.63023589 Force two-norm initial, final = 13.1251 0.00116801 Force max component initial, final = 10.8803 0.000680785 Final line search alpha, max atom move = 1 0.000680785 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2352 | 1.2352 | 1.2352 | 0.0 | 67.17 Neigh | 0.36821 | 0.36821 | 0.36821 | 0.0 | 20.02 Comm | 0.073865 | 0.073865 | 0.073865 | 0.0 | 4.02 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.06 Other | | 0.1604 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 341 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1951775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951775 -2230.8876 -2230.8876 1157.4151 -969.48191 1402.7647 3038.9626 -2230.8876 0 1951800 -2230.9168 -2230.9168 -34.233251 264.79166 -237.65735 -129.83407 -2230.9168 0 1951900 -2230.9206 -2230.9206 -20.067226 -51.245736 49.247031 -58.202972 -2230.9206 0 1952000 -2230.9209 -2230.9209 -7.4103534 5.5625558 -37.232101 9.4384852 -2230.9209 0 1952100 -2230.9209 -2230.9209 -1.0258809 -1.0289958 -3.2432668 1.1946199 -2230.9209 0 1952200 -2230.9209 -2230.9209 -0.66700447 -0.030140474 -1.7328673 -0.23800565 -2230.9209 0 1952300 -2230.9209 -2230.9209 -0.849566 -0.9514547 0.18438947 -1.7816328 -2230.9209 0 1952400 -2230.9209 -2230.9209 0.021322076 0.13758104 -0.16021656 0.08660175 -2230.9209 0 1952500 -2230.9209 -2230.9209 0.0093600695 0.007396402 0.010371722 0.010312085 -2230.9209 0 1952600 -2230.9209 -2230.9209 0.00069289614 0.00095596179 0.00060379032 0.00051893631 -2230.9209 0 1952700 -2230.9209 -2230.9209 1.0775669e-06 -2.7939396e-05 8.5685802e-06 2.2603517e-05 -2230.9209 0 1952747 -2230.9209 -2230.9209 8.4709669e-08 1.1793586e-08 4.7235413e-08 1.9510001e-07 -2230.9209 0 Loop time of 2.42424 on 1 procs for 972 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.88757096 -2230.92094307 -2230.92094307 Force two-norm initial, final = 11.6735 4.02304e-09 Force max component initial, final = 10.0124 1.08912e-09 Final line search alpha, max atom move = 1 1.08912e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5606 | 1.5606 | 1.5606 | 0.0 | 64.37 Neigh | 0.55523 | 0.55523 | 0.55523 | 0.0 | 22.90 Comm | 0.093384 | 0.093384 | 0.093384 | 0.0 | 3.85 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.04 Other | | 0.2137 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 314 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952747 -2230.3163 -2230.3163 947.39174 -707.33464 1064.9787 2484.5312 -2230.3163 0 1952800 -2230.3379 -2230.3379 -21.996581 -6.3900927 -39.923662 -19.67599 -2230.3379 0 1952900 -2230.3387 -2230.3387 -7.2901992 -3.4131505 -9.1435777 -9.3138694 -2230.3387 0 1953000 -2230.3387 -2230.3387 -0.47029412 0.13984851 -0.9774869 -0.57324397 -2230.3387 0 1953100 -2230.3387 -2230.3387 -0.56370907 -2.5306902 -0.74308583 1.5826488 -2230.3387 0 1953200 -2230.3387 -2230.3387 -0.05445527 -0.044453517 -0.16556504 0.046652749 -2230.3387 0 1953300 -2230.3387 -2230.3387 -0.14573524 -0.21168704 -0.12103848 -0.1044802 -2230.3387 0 1953375 -2230.3387 -2230.3387 0.054463578 0.12352185 0.0058671385 0.034001746 -2230.3387 0 Loop time of 1.98778 on 1 procs for 628 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 = -2230.31628491 -2230.33868824 -2230.33868824 Force two-norm initial, final = 9.36784 0.000452341 Force max component initial, final = 8.18745 0.000407153 Final line search alpha, max atom move = 1 0.000407153 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2175 | 1.2175 | 1.2175 | 0.0 | 61.25 Neigh | 0.5749 | 0.5749 | 0.5749 | 0.0 | 28.92 Comm | 0.091389 | 0.091389 | 0.091389 | 0.0 | 4.60 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.03 Other | | 0.1032 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 310 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953375 -2229.9139 -2229.9139 679.89423 -471.95366 726.76459 1784.8718 -2229.9139 0 1953400 -2229.9237 -2229.9237 131.21404 317.41725 113.56695 -37.342084 -2229.9237 0 1953500 -2229.9253 -2229.9253 3.1035545 2.9158851 4.5701916 1.8245869 -2229.9253 0 1953600 -2229.9253 -2229.9253 -1.0161442 -0.15709799 10.06486 -12.956195 -2229.9253 0 1953700 -2229.9253 -2229.9253 -1.5344304 -3.5204342 0.70142398 -1.7842811 -2229.9253 0 1953800 -2229.9253 -2229.9253 0.51850892 1.085069 -0.27549158 0.7459493 -2229.9253 0 1953900 -2229.9253 -2229.9253 -0.32562056 0.10074342 -0.41285609 -0.66474901 -2229.9253 0 1954000 -2229.9253 -2229.9253 -0.063021011 -0.11144087 0.068842355 -0.14646452 -2229.9253 0 1954100 -2229.9253 -2229.9253 0.020081253 -0.028784428 -0.010510501 0.099538688 -2229.9253 0 1954200 -2229.9253 -2229.9253 0.015556176 -0.052443541 0.069515878 0.029596192 -2229.9253 0 1954219 -2229.9253 -2229.9253 -0.029493225 -0.018962647 -0.0498473 -0.019669729 -2229.9253 0 Loop time of 1.9173 on 1 procs for 844 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.91389825 -2229.92532439 -2229.92532439 Force two-norm initial, final = 6.65208 0.000308798 Force max component initial, final = 5.88287 0.000164312 Final line search alpha, max atom move = 1 0.000164312 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3216 | 1.3216 | 1.3216 | 0.0 | 68.93 Neigh | 0.31249 | 0.31249 | 0.31249 | 0.0 | 16.30 Comm | 0.065483 | 0.065483 | 0.065483 | 0.0 | 3.42 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.05 Other | | 0.2166 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 270 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1954219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954219 -2229.699 -2229.699 357.87417 -241.71236 365.77455 949.56033 -2229.699 0 1954300 -2229.7023 -2229.7023 -17.496702 -22.291241 1.4921285 -31.690992 -2229.7023 0 1954400 -2229.7023 -2229.7023 -2.573343 -2.2908971 -1.6820664 -3.7470653 -2229.7023 0 1954500 -2229.7023 -2229.7023 0.15238597 0.82640719 -0.58406958 0.2148203 -2229.7023 0 1954600 -2229.7023 -2229.7023 -0.036539325 -0.07458733 -0.001665184 -0.033365461 -2229.7023 0 1954700 -2229.7023 -2229.7023 0.073937303 0.10928217 -0.033677449 0.14620719 -2229.7023 0 1954800 -2229.7023 -2229.7023 0.011677572 0.0042764514 0.028808624 0.0019476412 -2229.7023 0 1954899 -2229.7023 -2229.7023 -0.0065896209 -0.0042945769 -0.0053068624 -0.010167423 -2229.7023 0 Loop time of 1.89055 on 1 procs for 680 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 = -2229.69898141 -2229.70232393 -2229.70232393 Force two-norm initial, final = 3.50968 7.55177e-05 Force max component initial, final = 3.13013 3.35155e-05 Final line search alpha, max atom move = 1 3.35155e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1887 | 1.1887 | 1.1887 | 0.0 | 62.88 Neigh | 0.44827 | 0.44827 | 0.44827 | 0.0 | 23.71 Comm | 0.072947 | 0.072947 | 0.072947 | 0.0 | 3.86 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.04 Other | | 0.1797 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 240 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1954899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954899 -2229.6774 -2229.6774 32.669547 -50.321248 39.831058 108.49883 -2229.6774 0 1954900 -2229.6774 -2229.6774 -26.305844 -36.799379 -17.202564 -24.915588 -2229.6774 0 1955000 -2229.6774 -2229.6774 3.6609772 1.2633912 7.7201061 1.9994343 -2229.6774 0 1955100 -2229.6774 -2229.6774 0.41104468 0.70400205 -0.1640663 0.69319831 -2229.6774 0 1955200 -2229.6774 -2229.6774 -0.015630953 -0.011148317 -0.017324375 -0.018420168 -2229.6774 0 1955300 -2229.6774 -2229.6774 -0.0045952963 -0.015822893 0.0045892219 -0.0025522182 -2229.6774 0 1955400 -2229.6774 -2229.6774 -0.00034459331 0.00011711044 -0.00074035679 -0.00041053359 -2229.6774 0 1955500 -2229.6774 -2229.6774 -2.1945627e-06 -1.2049731e-05 1.1749549e-06 4.2910882e-06 -2229.6774 0 1955573 -2229.6774 -2229.6774 4.5287873e-08 5.749288e-08 6.8915522e-08 9.4552156e-09 -2229.6774 0 Loop time of 1.86893 on 1 procs for 674 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 = -2229.67738013 -2229.67743019 -2229.67743019 Force two-norm initial, final = 0.423559 3.51273e-10 Force max component initial, final = 0.357681 2.2719e-10 Final line search alpha, max atom move = 1 2.2719e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5622 | 1.5622 | 1.5622 | 0.0 | 83.59 Neigh | 0.08506 | 0.08506 | 0.08506 | 0.0 | 4.55 Comm | 0.05669 | 0.05669 | 0.05669 | 0.0 | 3.03 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.04 Other | | 0.1641 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1955573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955573 -2229.8492 -2229.8492 -264.95153 179.08712 -268.80306 -705.13864 -2229.8492 0 1955600 -2229.8508 -2229.8508 41.192996 78.265365 -14.262466 59.576089 -2229.8508 0 1955700 -2229.851 -2229.851 -9.8837302 -9.8296408 -25.071337 5.2497876 -2229.851 0 1955800 -2229.8511 -2229.8511 -1.5938404 -0.51864152 -1.4296639 -2.8332157 -2229.8511 0 1955900 -2229.8511 -2229.8511 -0.26627933 -0.31257809 -0.25400072 -0.23225917 -2229.8511 0 1956000 -2229.8511 -2229.8511 0.0056708656 0.15767413 -0.1048351 -0.035826435 -2229.8511 0 1956100 -2229.8511 -2229.8511 -0.13773779 -0.26854999 -0.07244853 -0.072214858 -2229.8511 0 1956200 -2229.8511 -2229.8511 -0.016976637 -0.04854902 -0.059620466 0.057239575 -2229.8511 0 1956266 -2229.8511 -2229.8511 -0.0014130219 -0.0033131963 -0.011852452 0.010926582 -2229.8511 0 Loop time of 2.3174 on 1 procs for 693 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 = -2229.84919085 -2229.85105481 -2229.85105481 Force two-norm initial, final = 2.60155 7.184e-05 Force max component initial, final = 2.3246 3.90716e-05 Final line search alpha, max atom move = 1 3.90716e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6655 | 1.6655 | 1.6655 | 0.0 | 71.87 Neigh | 0.3905 | 0.3905 | 0.3905 | 0.0 | 16.85 Comm | 0.066416 | 0.066416 | 0.066416 | 0.0 | 2.87 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.03 Other | | 0.194 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 204 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1956266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956266 -2230.2094 -2230.2094 -577.66496 380.08426 -592.60958 -1520.4696 -2230.2094 0 1956300 -2230.2172 -2230.2172 28.300202 51.728497 5.2392646 27.932844 -2230.2172 0 1956400 -2230.2179 -2230.2179 5.1922999 -1.4529308 12.567058 4.4627725 -2230.2179 0 1956500 -2230.2179 -2230.2179 1.3474308 1.4170968 1.2961258 1.3290698 -2230.2179 0 1956600 -2230.2179 -2230.2179 0.28500502 0.23787488 0.40849353 0.20864665 -2230.2179 0 1956700 -2230.2179 -2230.2179 0.10924024 0.01281937 -0.69867858 1.0135799 -2230.2179 0 1956800 -2230.2179 -2230.2179 0.19043397 -1.3308525 0.78137809 1.1207763 -2230.2179 0 1956900 -2230.2179 -2230.2179 0.14792157 0.66116326 -0.0047765431 -0.21262202 -2230.2179 0 1957000 -2230.2179 -2230.2179 -0.082806171 -0.12747057 0.023781 -0.14472894 -2230.2179 0 1957100 -2230.2179 -2230.2179 -0.024628339 -0.045806591 0.0086114213 -0.036689848 -2230.2179 0 1957200 -2230.2179 -2230.2179 -0.051200484 -0.065768851 -0.052720395 -0.035112207 -2230.2179 0 1957283 -2230.2179 -2230.2179 0.033424955 0.0046821931 0.047940355 0.047652318 -2230.2179 0 Loop time of 2.57233 on 1 procs for 1017 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 = -2230.20939709 -2230.21792596 -2230.21792596 Force two-norm initial, final = 5.61561 0.000250074 Force max component initial, final = 5.01219 0.000158019 Final line search alpha, max atom move = 1 0.000158019 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8272 | 1.8272 | 1.8272 | 0.0 | 71.03 Neigh | 0.40668 | 0.40668 | 0.40668 | 0.0 | 15.81 Comm | 0.10152 | 0.10152 | 0.10152 | 0.0 | 3.95 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.04 Other | | 0.2356 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48579 ave 48579 max 48579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48579 Ave neighs/atom = 418.784 Neighbor list builds = 260 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957283 -2230.7442 -2230.7442 -802.44537 623.66765 -879.47952 -2151.5243 -2230.7442 0 1957300 -2230.7595 -2230.7595 -568.90865 -750.48942 -926.92854 -29.308004 -2230.7595 0 1957400 -2230.7623 -2230.7623 -49.62071 -6.0047609 -91.293767 -51.563603 -2230.7623 0 1957500 -2230.7624 -2230.7624 15.939095 19.980227 15.831061 12.005998 -2230.7624 0 1957600 -2230.7624 -2230.7624 -4.612455 -8.7248528 2.1082716 -7.220784 -2230.7624 0 1957700 -2230.7624 -2230.7624 0.54135668 0.32604761 1.1046672 0.19335525 -2230.7624 0 1957800 -2230.7624 -2230.7624 -0.13978008 0.1461868 0.61430277 -1.1798298 -2230.7624 0 1957900 -2230.7624 -2230.7624 -0.098442594 -0.16298699 -0.082563159 -0.049777634 -2230.7624 0 1958000 -2230.7624 -2230.7624 -0.011025887 0.061863614 -0.072364141 -0.022577134 -2230.7624 0 1958100 -2230.7624 -2230.7624 -0.0029146878 -0.0021617694 -0.0032647392 -0.003317555 -2230.7624 0 1958200 -2230.7624 -2230.7624 1.9761445e-06 3.379255e-06 3.3705605e-07 2.2121224e-06 -2230.7624 0 1958254 -2230.7624 -2230.7624 3.921344e-08 1.3284852e-08 4.4939322e-08 5.9416146e-08 -2230.7624 0 Loop time of 1.95235 on 1 procs for 971 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 = -2230.74420966 -2230.76239424 -2230.76239424 Force two-norm initial, final = 8.06956 2.89728e-10 Force max component initial, final = 7.09162 1.95847e-10 Final line search alpha, max atom move = 1 1.95847e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3426 | 1.3426 | 1.3426 | 0.0 | 68.77 Neigh | 0.28712 | 0.28712 | 0.28712 | 0.0 | 14.71 Comm | 0.067263 | 0.067263 | 0.067263 | 0.0 | 3.45 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.05 Other | | 0.2541 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48563 ave 48563 max 48563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48563 Ave neighs/atom = 418.647 Neighbor list builds = 284 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1958254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958254 -2231.42 -2231.42 -1012.0599 820.96638 -1173.8516 -2683.2944 -2231.42 0 1958300 -2231.4466 -2231.4466 62.924292 172.94938 -10.74471 26.568207 -2231.4466 0 1958400 -2231.4488 -2231.4488 3.1890971 0.23679896 3.4120496 5.9184426 -2231.4488 0 1958500 -2231.4488 -2231.4488 -3.73966 -1.9610471 -8.1087916 -1.1491414 -2231.4488 0 1958600 -2231.4488 -2231.4488 1.766894 1.8567459 0.74277681 2.7011594 -2231.4488 0 1958700 -2231.4488 -2231.4488 -0.15026529 -0.30934243 -0.63553338 0.49407996 -2231.4488 0 1958800 -2231.4488 -2231.4488 -0.60025942 -1.1503487 -0.3383756 -0.31205398 -2231.4488 0 1958900 -2231.4488 -2231.4488 -0.057958216 -0.08864092 0.1147147 -0.19994843 -2231.4488 0 1959000 -2231.4488 -2231.4488 0.013266441 0.02186072 0.0041245741 0.013814028 -2231.4488 0 1959100 -2231.4488 -2231.4488 -0.00022874069 -0.00067712849 -0.00019158328 0.00018248969 -2231.4488 0 1959200 -2231.4488 -2231.4488 -1.090725e-05 -4.9367887e-05 -6.3264598e-06 2.2972597e-05 -2231.4488 0 1959234 -2231.4488 -2231.4488 -3.2967638e-06 -4.4846646e-06 3.5110499e-06 -8.9166768e-06 -2231.4488 0 Loop time of 2.26384 on 1 procs for 980 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 = -2231.41997743 -2231.44879092 -2231.44879092 Force two-norm initial, final = 10.1943 3.72861e-08 Force max component initial, final = 8.84293 2.93866e-08 Final line search alpha, max atom move = 1 2.93866e-08 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5919 | 1.5919 | 1.5919 | 0.0 | 70.32 Neigh | 0.36549 | 0.36549 | 0.36549 | 0.0 | 16.14 Comm | 0.1003 | 0.1003 | 0.1003 | 0.0 | 4.43 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.05 Other | | 0.2048 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48531 ave 48531 max 48531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48531 Ave neighs/atom = 418.371 Neighbor list builds = 353 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959234 -2232.1791 -2232.1791 -1138.3692 1049.3273 -1452.9255 -3011.5095 -2232.1791 0 1959300 -2232.2137 -2232.2137 14.576497 49.790202 -18.409737 12.349024 -2232.2137 0 1959400 -2232.2154 -2232.2154 -2.7054942 -3.9809454 -2.637415 -1.4981221 -2232.2154 0 1959500 -2232.2155 -2232.2155 -0.13224472 2.0654916 -5.3907243 2.9284986 -2232.2155 0 1959600 -2232.2155 -2232.2155 0.78564843 0.64804841 1.1867637 0.52213316 -2232.2155 0 1959700 -2232.2155 -2232.2155 -0.15794117 0.75563904 0.3380996 -1.5675622 -2232.2155 0 1959800 -2232.2155 -2232.2155 0.031625716 0.0003172541 0.068531233 0.02602866 -2232.2155 0 1959900 -2232.2155 -2232.2155 0.000526538 -0.0010568228 0.0037304265 -0.0010939897 -2232.2155 0 1960000 -2232.2155 -2232.2155 2.6019588e-05 2.1611189e-05 2.6161734e-05 3.0285842e-05 -2232.2155 0 1960100 -2232.2155 -2232.2155 5.4346591e-08 4.0756375e-08 6.843576e-08 5.3847639e-08 -2232.2155 0 1960112 -2232.2155 -2232.2155 2.4033694e-08 1.7641297e-08 2.9959849e-08 2.4499934e-08 -2232.2155 0 Loop time of 2.37425 on 1 procs for 878 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 = -2232.17912561 -2232.21549976 -2232.21549976 Force two-norm initial, final = 11.7294 2.28473e-10 Force max component initial, final = 9.92255 9.87003e-11 Final line search alpha, max atom move = 1 9.87003e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.545 | 1.545 | 1.545 | 0.0 | 65.07 Neigh | 0.45169 | 0.45169 | 0.45169 | 0.0 | 19.02 Comm | 0.095639 | 0.095639 | 0.095639 | 0.0 | 4.03 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.04 Other | | 0.2807 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48539 ave 48539 max 48539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48539 Ave neighs/atom = 418.44 Neighbor list builds = 338 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960112 -2232.9242 -2232.9242 -1078.6931 1307.7759 -1697.6442 -2846.2109 -2232.9242 0 1960200 -2232.9574 -2232.9574 -15.148592 -27.663357 -8.6328186 -9.1495997 -2232.9574 0 1960300 -2232.9579 -2232.9579 8.580576 27.706824 -7.7218339 5.7567379 -2232.9579 0 1960400 -2232.9581 -2232.9581 -12.40273 -10.894194 -14.726559 -11.587436 -2232.9581 0 1960500 -2232.9581 -2232.9581 -0.60001943 1.3994588 -0.3830505 -2.8164666 -2232.9581 0 1960600 -2232.9581 -2232.9581 -0.17791665 -0.14904391 -0.10843246 -0.27627357 -2232.9581 0 1960628 -2232.9581 -2232.9581 0.068480211 0.090086623 -0.0035873076 0.11894132 -2232.9581 0 Loop time of 2.28194 on 1 procs for 516 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.92424451 -2232.95806149 -2232.95806149 Force two-norm initial, final = 11.9043 0.000725634 Force max component initial, final = 9.37574 0.000391829 Final line search alpha, max atom move = 1 0.000391829 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.343 | 1.343 | 1.343 | 0.0 | 58.85 Neigh | 0.65595 | 0.65595 | 0.65595 | 0.0 | 28.75 Comm | 0.16743 | 0.16743 | 0.16743 | 0.0 | 7.34 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.03 Other | | 0.1148 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48571 ave 48571 max 48571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48571 Ave neighs/atom = 418.716 Neighbor list builds = 382 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960628 -2233.4964 -2233.4964 -812.90565 1575.0706 -1867.8112 -2145.9764 -2233.4964 0 1960700 -2233.5156 -2233.5156 -251.83104 -65.530629 -280.54267 -409.41982 -2233.5156 0 1960800 -2233.5164 -2233.5164 3.8249365 6.634649 30.693069 -25.852908 -2233.5164 0 1960900 -2233.5164 -2233.5164 8.8370879 15.264455 12.376531 -1.1297222 -2233.5164 0 1961000 -2233.5164 -2233.5164 -0.0097589064 0.19089009 0.10514815 -0.32531497 -2233.5164 0 1961100 -2233.5164 -2233.5164 -0.077403698 -0.16648129 0.02428698 -0.090016782 -2233.5164 0 1961193 -2233.5164 -2233.5164 0.0012660927 0.00088458742 0.00028233902 0.0026313517 -2233.5164 0 Loop time of 1.49446 on 1 procs for 565 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 = -2233.49636151 -2233.51641402 -2233.51641402 Force two-norm initial, final = 10.8164 1.15234e-05 Force max component initial, final = 7.0676 8.66656e-06 Final line search alpha, max atom move = 1 8.66656e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87672 | 0.87672 | 0.87672 | 0.0 | 58.66 Neigh | 0.42864 | 0.42864 | 0.42864 | 0.0 | 28.68 Comm | 0.076071 | 0.076071 | 0.076071 | 0.0 | 5.09 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.05 Other | | 0.1122 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48619 ave 48619 max 48619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48619 Ave neighs/atom = 419.129 Neighbor list builds = 286 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1961193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961193 -2233.6881 -2233.6881 -254.92354 1832.01 -1912.9936 -683.78704 -2233.6881 0 1961200 -2233.691 -2233.691 246.95235 605.13199 33.986161 101.7389 -2233.691 0 1961300 -2233.6917 -2233.6917 6.0995756 9.6930837 1.787329 6.818314 -2233.6917 0 1961400 -2233.6917 -2233.6917 -4.2219408 -1.8241794 -6.1654207 -4.6762224 -2233.6917 0 1961500 -2233.6917 -2233.6917 -0.29710155 -0.26633619 0.058600925 -0.68356938 -2233.6917 0 1961600 -2233.6917 -2233.6917 -0.17797696 -0.39628241 -0.21651904 0.078870569 -2233.6917 0 1961700 -2233.6917 -2233.6917 -0.080752742 -0.1514658 -0.10875646 0.017964034 -2233.6917 0 1961774 -2233.6917 -2233.6917 -0.042906386 -0.00169882 -0.1198091 -0.0072112371 -2233.6917 0 Loop time of 2.12186 on 1 procs for 581 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.68814506 -2233.69168551 -2233.69168551 Force two-norm initial, final = 9.02105 0.000535853 Force max component initial, final = 6.29932 0.000394605 Final line search alpha, max atom move = 1 0.000394605 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3602 | 1.3602 | 1.3602 | 0.0 | 64.10 Neigh | 0.44324 | 0.44324 | 0.44324 | 0.0 | 20.89 Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 5.33 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.03 Other | | 0.2045 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48618 ave 48618 max 48618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48618 Ave neighs/atom = 419.121 Neighbor list builds = 226 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1961774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961774 -2233.2982 -2233.2982 584.06535 1983.8942 -1795.2817 1563.5835 -2233.2982 0 1961800 -2233.3082 -2233.3082 -129.98005 16.917316 -51.661295 -355.19619 -2233.3082 0 1961900 -2233.3091 -2233.3091 -3.649074 -3.0962873 -7.9180923 0.067157484 -2233.3091 0 1962000 -2233.3091 -2233.3091 -0.0024115003 0.83734681 0.93722355 -1.7818049 -2233.3091 0 1962100 -2233.3091 -2233.3091 -0.36700367 -0.82963888 -0.29816633 0.026794191 -2233.3091 0 1962200 -2233.3091 -2233.3091 -0.26861055 0.27273705 -1.0806179 0.0020492216 -2233.3091 0 1962300 -2233.3091 -2233.3091 -0.095550976 -0.060017729 -0.2910038 0.064368597 -2233.3091 0 1962346 -2233.3091 -2233.3091 -0.010932941 -0.059725404 -0.015092252 0.042018832 -2233.3091 0 Loop time of 1.52778 on 1 procs for 572 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 = -2233.2982375 -2233.30912332 -2233.30912332 Force two-norm initial, final = 10.2645 0.000301805 Force max component initial, final = 6.53248 0.000196635 Final line search alpha, max atom move = 1 0.000196635 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97663 | 0.97663 | 0.97663 | 0.0 | 63.92 Neigh | 0.33285 | 0.33285 | 0.33285 | 0.0 | 21.79 Comm | 0.091848 | 0.091848 | 0.091848 | 0.0 | 6.01 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.05 Other | | 0.1256 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48610 ave 48610 max 48610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48610 Ave neighs/atom = 419.052 Neighbor list builds = 294 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962346 -2232.2453 -2232.2453 1580.2781 1965.862 -1508.5725 4283.5449 -2232.2453 0 1962400 -2232.3087 -2232.3087 -735.72162 -678.44479 -781.294 -747.42606 -2232.3087 0 1962500 -2232.3122 -2232.3122 5.6029457 4.6099123 4.4395626 7.7593623 -2232.3122 0 1962600 -2232.3124 -2232.3124 -2.9169363 -4.9089691 -24.511551 20.669711 -2232.3124 0 1962700 -2232.3124 -2232.3124 -2.6127098 -2.6967328 -3.7604546 -1.3809421 -2232.3124 0 1962800 -2232.3124 -2232.3124 -4.9537025 -8.1510623 -3.464128 -3.2459172 -2232.3124 0 1962900 -2232.3124 -2232.3124 0.064962654 0.055273186 0.069353459 0.070261319 -2232.3124 0 1963000 -2232.3124 -2232.3124 -0.0075385545 -0.0077221153 -0.0026774369 -0.012216111 -2232.3124 0 1963100 -2232.3124 -2232.3124 4.0740652e-05 -0.00012214169 3.7995707e-05 0.00020636793 -2232.3124 0 1963176 -2232.3124 -2232.3124 -4.8091967e-05 -4.2465117e-05 -7.9733724e-05 -2.2077059e-05 -2232.3124 0 Loop time of 2.87801 on 1 procs for 830 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.24531977 -2232.31238849 -2232.31238849 Force two-norm initial, final = 16.5762 3.61567e-07 Force max component initial, final = 14.1061 2.62703e-07 Final line search alpha, max atom move = 1 2.62703e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6769 | 1.6769 | 1.6769 | 0.0 | 58.27 Neigh | 0.91302 | 0.91302 | 0.91302 | 0.0 | 31.72 Comm | 0.11012 | 0.11012 | 0.11012 | 0.0 | 3.83 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.03 Other | | 0.1768 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 389 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1963176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963176 -2230.6478 -2230.6478 2475.2233 1714.9308 -1134.2142 6844.9533 -2230.6478 0 1963200 -2230.7869 -2230.7869 -539.43546 607.79426 -1856.7992 -369.30148 -2230.7869 0 1963300 -2230.8062 -2230.8062 4.8799066 45.200223 -31.674529 1.1140261 -2230.8062 0 1963400 -2230.8065 -2230.8065 -8.9863833 -1.9524473 -19.702609 -5.3040933 -2230.8065 0 1963500 -2230.8066 -2230.8066 2.3250324 3.7313327 4.1722371 -0.92847276 -2230.8066 0 1963600 -2230.8066 -2230.8066 0.043154385 -0.30474354 -0.12597041 0.5601771 -2230.8066 0 1963700 -2230.8066 -2230.8066 0.29998404 0.5165748 -0.46186721 0.84524454 -2230.8066 0 1963800 -2230.8066 -2230.8066 0.047756619 0.017909734 0.0036220097 0.12173811 -2230.8066 0 1963900 -2230.8066 -2230.8066 -0.048969629 -0.065335885 -0.040693842 -0.040879158 -2230.8066 0 1964000 -2230.8066 -2230.8066 0.0028692197 0.0014439733 0.007043181 0.00012050479 -2230.8066 0 1964100 -2230.8066 -2230.8066 0.017775484 0.031771668 0.00020081546 0.02135397 -2230.8066 0 1964200 -2230.8066 -2230.8066 0.0021716552 0.0013535538 0.0017130479 0.0034483639 -2230.8066 0 1964292 -2230.8066 -2230.8066 -5.6699624e-06 9.4220419e-05 -0.00013468303 2.3452722e-05 -2230.8066 0 Loop time of 2.84773 on 1 procs for 1116 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.6477535 -2230.80657629 -2230.80657629 Force two-norm initial, final = 24.0274 1.77419e-06 Force max component initial, final = 22.5473 4.43904e-07 Final line search alpha, max atom move = 1 4.43904e-07 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1516 | 2.1516 | 2.1516 | 0.0 | 75.55 Neigh | 0.35046 | 0.35046 | 0.35046 | 0.0 | 12.31 Comm | 0.076294 | 0.076294 | 0.076294 | 0.0 | 2.68 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.04 Other | | 0.268 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48538 ave 48538 max 48538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48538 Ave neighs/atom = 418.431 Neighbor list builds = 326 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1964292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964292 -2228.7586 -2228.7586 3080.6029 1295.7307 -766.62016 8712.6981 -2228.7586 0 1964300 -2228.9238 -2228.9238 -358.02369 -252.49889 -200.44281 -621.12937 -2228.9238 0 1964400 -2228.9954 -2228.9954 216.11809 500.06693 -379.76916 528.05649 -2228.9954 0 1964500 -2228.9979 -2228.9979 1.797692 -50.30576 22.474217 33.224619 -2228.9979 0 1964600 -2228.9983 -2228.9983 -1.1899352 -1.2658177 -0.75288835 -1.5510995 -2228.9983 0 1964700 -2228.9983 -2228.9983 -35.95508 -25.072808 -71.949244 -10.843188 -2228.9983 0 1964800 -2228.9983 -2228.9983 0.40056972 -0.13188009 0.30966908 1.0239202 -2228.9983 0 1964900 -2228.9983 -2228.9983 0.2707583 0.4662891 0.096071023 0.24991478 -2228.9983 0 1965000 -2228.9983 -2228.9983 -0.07580244 0.0086771118 0.0088706266 -0.24495506 -2228.9983 0 1965100 -2228.9983 -2228.9983 0.090596775 0.25201722 -0.043340376 0.063113485 -2228.9983 0 1965200 -2228.9983 -2228.9983 0.01724557 0.035505087 0.031090902 -0.014859278 -2228.9983 0 1965300 -2228.9983 -2228.9983 -0.056207792 -0.12301447 0.0089307513 -0.054539652 -2228.9983 0 1965400 -2228.9983 -2228.9983 0.075447004 0.12795377 0.049419124 0.048968119 -2228.9983 0 1965500 -2228.9983 -2228.9983 0.023501189 0.012178683 0.038677926 0.019646957 -2228.9983 0 1965600 -2228.9983 -2228.9983 0.0037598204 0.0071201812 -0.0019443631 0.0061036431 -2228.9983 0 1965700 -2228.9983 -2228.9983 0.014504051 0.016738707 0.010545836 0.01622761 -2228.9983 0 1965737 -2228.9983 -2228.9983 -0.00052341311 -0.0028200496 -0.0024513574 0.0037011676 -2228.9983 0 Loop time of 5.73037 on 1 procs for 1445 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 = -2228.75856584 -2228.99829285 -2228.99829285 Force two-norm initial, final = 29.7482 1.73876e-05 Force max component initial, final = 28.7123 1.21955e-05 Final line search alpha, max atom move = 1 1.21955e-05 Iterations, force evaluations = 1445 2890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0039 | 4.0039 | 4.0039 | 0.0 | 69.87 Neigh | 0.88654 | 0.88654 | 0.88654 | 0.0 | 15.47 Comm | 0.26841 | 0.26841 | 0.26841 | 0.0 | 4.68 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.01 Modify | 0.0019519 | 0.0019519 | 0.0019519 | 0.0 | 0.03 Other | | 0.5692 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 426 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1965737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965737 -2226.8161 -2226.8161 3318.2977 846.2807 -467.97912 9576.5916 -2226.8161 0 1965800 -2227.082 -2227.082 -1235.8802 -1567.3619 -1077.7432 -1062.5355 -2227.082 0 1965900 -2227.0941 -2227.0941 -8.2761331 31.053616 -42.1061 -13.775915 -2227.0941 0 1966000 -2227.0942 -2227.0942 0.6064166 12.615127 0.6435431 -11.439421 -2227.0942 0 1966100 -2227.0943 -2227.0943 -0.55154908 -0.83856061 -0.32100144 -0.49508518 -2227.0943 0 1966200 -2227.0943 -2227.0943 -0.56502296 -0.40046945 0.45588463 -1.7504841 -2227.0943 0 1966300 -2227.0943 -2227.0943 0.091179875 0.21570175 -0.13615793 0.1939958 -2227.0943 0 1966400 -2227.0943 -2227.0943 0.17198136 0.8827442 0.028485574 -0.39528569 -2227.0943 0 1966500 -2227.0943 -2227.0943 0.0050251538 -0.0032144119 0.028999647 -0.010709774 -2227.0943 0 1966504 -2227.0943 -2227.0943 0.042189415 0.061914887 0.002083944 0.062569415 -2227.0943 0 Loop time of 3.25425 on 1 procs for 767 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 = -2226.81608943 -2227.09429271 -2227.09429271 Force two-norm initial, final = 32.3938 0.000294059 Force max component initial, final = 31.5769 0.00020629 Final line search alpha, max atom move = 1 0.00020629 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0921 | 2.0921 | 2.0921 | 0.0 | 64.29 Neigh | 0.67911 | 0.67911 | 0.67911 | 0.0 | 20.87 Comm | 0.15769 | 0.15769 | 0.15769 | 0.0 | 4.85 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.03 Other | | 0.3241 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 328 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1966504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966504 -2224.9746 -2224.9746 3209.5764 355.62596 -272.50865 9545.6119 -2224.9746 0 1966600 -2225.2438 -2225.2438 1.4675396 116.93787 59.46445 -171.9997 -2225.2438 0 1966700 -2225.2467 -2225.2467 10.242134 10.746899 -3.7103911 23.689894 -2225.2467 0 1966800 -2225.2468 -2225.2468 -1.7400671 3.5712696 0.44391578 -9.2353866 -2225.2468 0 1966900 -2225.2468 -2225.2468 4.5363102 30.830748 11.988068 -29.209885 -2225.2468 0 1967000 -2225.2468 -2225.2468 -2.2238321 -4.5806834 -1.2253273 -0.86548566 -2225.2468 0 1967100 -2225.2468 -2225.2468 0.14248473 0.46247531 0.1564434 -0.19146453 -2225.2468 0 1967200 -2225.2468 -2225.2468 0.023783299 -0.083931052 -0.0019259379 0.15720689 -2225.2468 0 1967300 -2225.2468 -2225.2468 0.45941301 0.33473039 0.6365273 0.40698135 -2225.2468 0 1967400 -2225.2468 -2225.2468 0.27393689 0.42872231 0.077760029 0.31532832 -2225.2468 0 1967440 -2225.2468 -2225.2468 0.003404337 -0.022553294 0.0042425304 0.028523775 -2225.2468 0 Loop time of 4.04572 on 1 procs for 936 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 = -2224.97461752 -2225.24680899 -2225.24680899 Force two-norm initial, final = 32.1723 0.000395448 Force max component initial, final = 31.4946 9.41042e-05 Final line search alpha, max atom move = 1 9.41042e-05 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3778 | 2.3778 | 2.3778 | 0.0 | 58.77 Neigh | 1.0903 | 1.0903 | 1.0903 | 0.0 | 26.95 Comm | 0.17624 | 0.17624 | 0.17624 | 0.0 | 4.36 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.03 Other | | 0.3999 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 418 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967440 -2223.3019 -2223.3019 2988.3996 37.869321 -126.46373 9053.7932 -2223.3019 0 1967500 -2223.5369 -2223.5369 -49.191176 -52.3173 -54.30139 -40.95484 -2223.5369 0 1967600 -2223.5428 -2223.5428 -52.40955 -94.150412 -23.612935 -39.465301 -2223.5428 0 1967700 -2223.5429 -2223.5429 -17.315061 -11.759487 -19.826286 -20.35941 -2223.5429 0 1967800 -2223.543 -2223.543 -4.5898437 15.299396 -24.087142 -4.9817858 -2223.543 0 1967900 -2223.543 -2223.543 -0.70201196 -0.15873307 -1.3107272 -0.63657565 -2223.543 0 1968000 -2223.543 -2223.543 -0.064818248 -0.18650113 0.36153315 -0.36948676 -2223.543 0 1968100 -2223.543 -2223.543 0.004629931 0.015760007 0.0046602482 -0.0065304624 -2223.543 0 1968200 -2223.543 -2223.543 0.00090576836 0.0012613401 0.00056243435 0.00089353065 -2223.543 0 1968228 -2223.543 -2223.543 5.5489783e-05 8.6896146e-05 0.00059645326 -0.00051688005 -2223.543 0 Loop time of 3.54956 on 1 procs for 788 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 = -2223.30187027 -2223.54297176 -2223.54297176 Force two-norm initial, final = 30.4839 2.62555e-06 Force max component initial, final = 29.8909 1.97026e-06 Final line search alpha, max atom move = 1 1.97026e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1932 | 2.1932 | 2.1932 | 0.0 | 61.79 Neigh | 0.91018 | 0.91018 | 0.91018 | 0.0 | 25.64 Comm | 0.17665 | 0.17665 | 0.17665 | 0.0 | 4.98 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.03 Other | | 0.2683 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 399 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968228 -2221.8266 -2221.8266 2715.7179 -87.59578 -52.23651 8286.9861 -2221.8266 0 1968300 -2222.0212 -2222.0212 -254.201 -124.64192 -492.51261 -145.44849 -2222.0212 0 1968400 -2222.0264 -2222.0264 -11.259038 12.942417 -9.1564385 -37.563094 -2222.0264 0 1968500 -2222.0264 -2222.0264 -6.7561536 -2.4628045 0.69528336 -18.50094 -2222.0264 0 1968600 -2222.0264 -2222.0264 -1.0766676 -0.46396363 -1.5025686 -1.2634707 -2222.0264 0 1968700 -2222.0265 -2222.0265 0.21544345 -0.86920789 -1.0855264 2.6010646 -2222.0265 0 1968800 -2222.0265 -2222.0265 0.75369744 -0.016045072 2.0374762 0.23966115 -2222.0265 0 1968900 -2222.0265 -2222.0265 -0.09476832 -0.30369232 -0.14640829 0.16579565 -2222.0265 0 1969000 -2222.0265 -2222.0265 0.41514682 0.1683621 0.48941252 0.58766583 -2222.0265 0 1969100 -2222.0265 -2222.0265 0.10185508 0.00092072613 0.12836898 0.17627552 -2222.0265 0 1969200 -2222.0265 -2222.0265 0.01494879 0.045230985 0.0020035751 -0.0023881902 -2222.0265 0 1969242 -2222.0265 -2222.0265 0.023367342 0.04022589 -0.025801711 0.055677846 -2222.0265 0 Loop time of 4.33368 on 1 procs for 1014 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 = -2221.82658656 -2222.02645538 -2222.02645538 Force two-norm initial, final = 27.8966 0.000257318 Force max component initial, final = 27.3762 0.000183929 Final line search alpha, max atom move = 1 0.000183929 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6722 | 2.6722 | 2.6722 | 0.0 | 61.66 Neigh | 0.99283 | 0.99283 | 0.99283 | 0.0 | 22.91 Comm | 0.20854 | 0.20854 | 0.20854 | 0.0 | 4.81 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.03 Other | | 0.4585 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48319 ave 48319 max 48319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48319 Ave neighs/atom = 416.543 Neighbor list builds = 413 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1969242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969242 -2220.5564 -2220.5564 2367.3962 -226.3035 -18.535047 7347.0272 -2220.5564 0 1969300 -2220.7071 -2220.7071 89.870762 130.66131 101.31748 37.633495 -2220.7071 0 1969400 -2220.7126 -2220.7126 -29.329865 3.0936144 -52.113731 -38.969479 -2220.7126 0 1969500 -2220.7126 -2220.7126 22.793227 29.38737 1.1713903 37.820922 -2220.7126 0 1969600 -2220.7126 -2220.7126 -0.092312259 -0.26154832 0.10633553 -0.12172399 -2220.7126 0 1969700 -2220.7126 -2220.7126 3.1939323 2.8718397 2.3303407 4.3796166 -2220.7126 0 1969800 -2220.7126 -2220.7126 0.088585233 0.093161255 0.17327997 -0.00068552946 -2220.7126 0 1969900 -2220.7126 -2220.7126 -0.12881956 -0.12630699 -0.33416954 0.074017849 -2220.7126 0 1970000 -2220.7126 -2220.7126 -0.0029094159 -0.3024056 -0.15436981 0.44804716 -2220.7126 0 1970100 -2220.7126 -2220.7126 -0.01710892 -0.030217989 -0.029632295 0.0085235236 -2220.7126 0 1970200 -2220.7126 -2220.7126 -0.0059979121 0.0041267557 -0.016272052 -0.0058484403 -2220.7126 0 1970300 -2220.7126 -2220.7126 -1.3654332e-05 0.00011008796 0.00015189981 -0.00030295076 -2220.7126 0 1970400 -2220.7126 -2220.7126 -2.1170951e-07 -4.6007912e-07 -7.5838496e-08 -9.9210909e-08 -2220.7126 0 1970500 -2220.7126 -2220.7126 -1.2650482e-07 -1.5773706e-07 -1.1757348e-07 -1.0420391e-07 -2220.7126 0 1970536 -2220.7126 -2220.7126 7.1373558e-07 4.4888374e-07 1.3579006e-06 3.3442242e-07 -2220.7126 0 Loop time of 4.04885 on 1 procs for 1294 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 = -2220.5563565 -2220.71263571 -2220.71263571 Force two-norm initial, final = 24.7388 4.89256e-09 Force max component initial, final = 24.2853 4.49061e-09 Final line search alpha, max atom move = 1 4.49061e-09 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6804 | 2.6804 | 2.6804 | 0.0 | 66.20 Neigh | 0.84063 | 0.84063 | 0.84063 | 0.0 | 20.76 Comm | 0.17701 | 0.17701 | 0.17701 | 0.0 | 4.37 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.01 Modify | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.04 Other | | 0.3489 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 353 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970536 -2219.4834 -2219.4834 1982.8432 -317.85903 5.408868 6260.9797 -2219.4834 0 1970600 -2219.5952 -2219.5952 231.66619 9.1854696 481.0891 204.724 -2219.5952 0 1970700 -2219.5987 -2219.5987 32.061185 -46.275329 57.816103 84.642782 -2219.5987 0 1970800 -2219.5988 -2219.5988 2.3159412 4.0148851 0.88127774 2.0516608 -2219.5988 0 1970900 -2219.5988 -2219.5988 3.5016151 6.6753719 3.0183858 0.81108761 -2219.5988 0 1970997 -2219.5988 -2219.5988 -0.029785426 -0.24471194 0.1333417 0.022013953 -2219.5988 0 Loop time of 1.9367 on 1 procs for 461 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 = -2219.48339575 -2219.59883199 -2219.59883199 Force two-norm initial, final = 21.1043 0.00133569 Force max component initial, final = 20.7064 0.000809735 Final line search alpha, max atom move = 1 0.000809735 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 56.76 Neigh | 0.65662 | 0.65662 | 0.65662 | 0.0 | 33.90 Comm | 0.08658 | 0.08658 | 0.08658 | 0.0 | 4.47 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.03 Other | | 0.09359 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 376 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970997 -2218.5948 -2218.5948 1638.4978 -332.73136 20.579217 5227.6454 -2218.5948 0 1971000 -2218.6009 -2218.6009 1028.6772 568.38249 458.36511 2059.2841 -2218.6009 0 1971100 -2218.6751 -2218.6751 27.268289 78.773627 -111.93076 114.962 -2218.6751 0 1971200 -2218.6761 -2218.6761 14.027206 10.879928 19.624314 11.577376 -2218.6761 0 1971300 -2218.6761 -2218.6761 2.4929154 -24.074754 22.357829 9.1956709 -2218.6761 0 1971400 -2218.6761 -2218.6761 -1.0923958 -0.93951657 -0.022130081 -2.3155407 -2218.6761 0 1971500 -2218.6761 -2218.6761 0.22468937 -1.2331183 1.085703 0.82148337 -2218.6761 0 1971600 -2218.6761 -2218.6761 0.010065238 0.10733567 0.086376835 -0.16351679 -2218.6761 0 1971663 -2218.6761 -2218.6761 -0.065787282 0.024636697 -0.049373793 -0.17262475 -2218.6761 0 Loop time of 3.10976 on 1 procs for 666 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 = -2218.59483326 -2218.67613727 -2218.67613727 Force two-norm initial, final = 17.6349 0.000680382 Force max component initial, final = 17.297 0.000571175 Final line search alpha, max atom move = 1 0.000571175 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7139 | 1.7139 | 1.7139 | 0.0 | 55.11 Neigh | 1.0201 | 1.0201 | 1.0201 | 0.0 | 32.80 Comm | 0.1534 | 0.1534 | 0.1534 | 0.0 | 4.93 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.03 Other | | 0.2213 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 388 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971663 -2217.8818 -2217.8818 1283.3667 -354.83084 3.8701074 4201.0608 -2217.8818 0 1971700 -2217.9305 -2217.9305 44.257316 99.936082 76.255722 -43.419855 -2217.9305 0 1971800 -2217.9351 -2217.9351 14.211403 19.762247 -1.0415855 23.913548 -2217.9351 0 1971900 -2217.9351 -2217.9351 8.8846666 13.171178 3.3198883 10.162933 -2217.9351 0 1972000 -2217.9351 -2217.9351 -2.5578142 -2.7706167 -1.1995312 -3.7032947 -2217.9351 0 1972100 -2217.9351 -2217.9351 -0.23796478 -0.63859396 0.016357657 -0.091658033 -2217.9351 0 1972188 -2217.9351 -2217.9351 -0.10784553 -0.16954977 -0.20316416 0.049177348 -2217.9351 0 Loop time of 2.51902 on 1 procs for 525 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 = -2217.88176416 -2217.93510301 -2217.93510301 Force two-norm initial, final = 14.195 0.000988507 Force max component initial, final = 13.9058 0.000672682 Final line search alpha, max atom move = 1 0.000672682 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.399 | 1.399 | 1.399 | 0.0 | 55.54 Neigh | 0.72407 | 0.72407 | 0.72407 | 0.0 | 28.74 Comm | 0.12065 | 0.12065 | 0.12065 | 0.0 | 4.79 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.03 Other | | 0.2745 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 320 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972188 -2217.3333 -2217.3333 1001.8182 -254.46876 15.286969 3244.6364 -2217.3333 0 1972200 -2217.3589 -2217.3589 -18.480822 -17.595004 -14.360527 -23.486935 -2217.3589 0 1972300 -2217.3654 -2217.3654 10.912366 -26.274964 74.232028 -15.219966 -2217.3654 0 1972400 -2217.3655 -2217.3655 -0.1929159 0.81036639 0.51624176 -1.9053558 -2217.3655 0 1972500 -2217.3655 -2217.3655 3.0124221 3.1109116 1.9093096 4.017045 -2217.3655 0 1972600 -2217.3655 -2217.3655 0.51407535 0.31281981 0.97023881 0.25916743 -2217.3655 0 1972700 -2217.3655 -2217.3655 0.043330698 -0.53900645 1.069958 -0.40095942 -2217.3655 0 1972800 -2217.3655 -2217.3655 -0.44324584 -0.22572129 -0.80027994 -0.30373629 -2217.3655 0 1972900 -2217.3655 -2217.3655 -0.37688551 -1.1339642 -0.23725476 0.24056241 -2217.3655 0 1972920 -2217.3655 -2217.3655 -0.043230154 0.012785212 -0.072019107 -0.070456567 -2217.3655 0 Loop time of 2.15072 on 1 procs for 732 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.333319 -2217.36546681 -2217.36546681 Force two-norm initial, final = 10.958 0.00046736 Force max component initial, final = 10.7434 0.000238521 Final line search alpha, max atom move = 1 0.000238521 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2599 | 1.2599 | 1.2599 | 0.0 | 58.58 Neigh | 0.6138 | 0.6138 | 0.6138 | 0.0 | 28.54 Comm | 0.10268 | 0.10268 | 0.10268 | 0.0 | 4.77 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.04 Other | | 0.1732 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 306 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972920 -2216.9419 -2216.9419 693.6009 -205.36806 1.7087631 2284.462 -2216.9419 0 1973000 -2216.958 -2216.958 70.102515 -36.632894 44.441123 202.49931 -2216.958 0 1973100 -2216.9583 -2216.9583 -13.343011 -21.757052 -27.181317 8.9093353 -2216.9583 0 1973200 -2216.9583 -2216.9583 -2.7986948 -4.5230212 -2.1895738 -1.6834894 -2216.9583 0 1973300 -2216.9583 -2216.9583 1.6145283 2.5602389 3.8528019 -1.5694559 -2216.9583 0 1973400 -2216.9583 -2216.9583 0.023027977 0.14389037 -0.061262071 -0.013544373 -2216.9583 0 1973500 -2216.9583 -2216.9583 -0.0105333 -0.10393746 0.10040208 -0.028064521 -2216.9583 0 1973600 -2216.9583 -2216.9583 -0.064055218 0.16142802 -0.064005383 -0.28958829 -2216.9583 0 1973700 -2216.9583 -2216.9583 -0.022715081 -0.036832001 -0.017239934 -0.014073309 -2216.9583 0 1973800 -2216.9583 -2216.9583 -0.04334426 -0.065541955 -0.050190805 -0.014300019 -2216.9583 0 1973900 -2216.9583 -2216.9583 -0.00075479588 -0.002566408 0.0005672346 -0.00026521423 -2216.9583 0 1973979 -2216.9583 -2216.9583 6.2372892e-06 4.4832834e-05 -0.00015481643 0.00012869546 -2216.9583 0 Loop time of 2.60844 on 1 procs for 1059 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 = -2216.94186105 -2216.95827611 -2216.95827611 Force two-norm initial, final = 7.72508 2.27168e-06 Force max component initial, final = 7.56613 5.12837e-07 Final line search alpha, max atom move = 1 5.12837e-07 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8799 | 1.8799 | 1.8799 | 0.0 | 72.07 Neigh | 0.31073 | 0.31073 | 0.31073 | 0.0 | 11.91 Comm | 0.16141 | 0.16141 | 0.16141 | 0.0 | 6.19 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.05 Other | | 0.2549 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 260 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1973979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973979 -2216.703 -2216.703 415.2115 -146.31127 7.4955446 1384.4502 -2216.703 0 1974000 -2216.7084 -2216.7084 -103.69147 -66.712148 -175.28546 -69.076801 -2216.7084 0 1974100 -2216.7092 -2216.7092 4.8927431 -5.1863432 10.388668 9.4759047 -2216.7092 0 1974200 -2216.7092 -2216.7092 -0.61403405 -0.98990814 -0.43571343 -0.41648059 -2216.7092 0 1974300 -2216.7092 -2216.7092 1.6183116 2.0012816 3.6974636 -0.84381043 -2216.7092 0 1974400 -2216.7092 -2216.7092 -0.041746377 0.43191486 -0.14194978 -0.41520421 -2216.7092 0 1974500 -2216.7092 -2216.7092 0.0071151812 0.17774137 -0.14629566 -0.010100173 -2216.7092 0 1974503 -2216.7092 -2216.7092 -0.046666409 0.023517083 0.0093508507 -0.17286716 -2216.7092 0 Loop time of 1.24609 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 = -2216.70301924 -2216.70919758 -2216.70919758 Force two-norm initial, final = 4.6898 0.000639016 Force max component initial, final = 4.58614 0.000572642 Final line search alpha, max atom move = 1 0.000572642 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83709 | 0.83709 | 0.83709 | 0.0 | 67.18 Neigh | 0.26416 | 0.26416 | 0.26416 | 0.0 | 21.20 Comm | 0.042197 | 0.042197 | 0.042197 | 0.0 | 3.39 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.05 Other | | 0.1019 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 198 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974503 -2216.6113 -2216.6113 176.79123 -3.9993412 -15.279786 549.65282 -2216.6113 0 1974600 -2216.6122 -2216.6122 4.9410391 7.7273288 -2.2580818 9.3538702 -2216.6122 0 1974700 -2216.6122 -2216.6122 -3.6328923 -7.5714983 -0.1913013 -3.1358774 -2216.6122 0 1974724 -2216.6122 -2216.6122 0.24630686 0.16950928 0.20838649 0.3610248 -2216.6122 0 Loop time of 0.552637 on 1 procs for 221 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.61128093 -2216.6122375 -2216.6122375 Force two-norm initial, final = 1.85118 0.00164164 Force max component initial, final = 1.82099 0.00119607 Final line search alpha, max atom move = 1 0.00119607 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33739 | 0.33739 | 0.33739 | 0.0 | 61.05 Neigh | 0.15013 | 0.15013 | 0.15013 | 0.0 | 27.17 Comm | 0.021211 | 0.021211 | 0.021211 | 0.0 | 3.84 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.05 Other | | 0.0436 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 138 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974724 -2216.6663 -2216.6663 -102.3276 15.283626 -15.675841 -306.59059 -2216.6663 0 1974800 -2216.6666 -2216.6666 -5.3544579 4.4991823 -20.29288 -0.26967581 -2216.6666 0 1974900 -2216.6666 -2216.6666 -0.14431895 -3.2601853 6.1265266 -3.2992982 -2216.6666 0 1975000 -2216.6666 -2216.6666 -0.18188985 -0.39537892 -0.30104302 0.15075237 -2216.6666 0 1975100 -2216.6666 -2216.6666 -0.091806282 -0.13813551 -0.029102125 -0.10818121 -2216.6666 0 1975188 -2216.6666 -2216.6666 -0.00088296359 -0.0021303186 0.0022363702 -0.0027549423 -2216.6666 0 Loop time of 1.20437 on 1 procs for 464 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 = -2216.66630058 -2216.66660067 -2216.66660067 Force two-norm initial, final = 1.03447 2.91326e-05 Force max component initial, final = 1.01578 9.12748e-06 Final line search alpha, max atom move = 1 9.12748e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77312 | 0.77312 | 0.77312 | 0.0 | 64.19 Neigh | 0.26014 | 0.26014 | 0.26014 | 0.0 | 21.60 Comm | 0.092355 | 0.092355 | 0.092355 | 0.0 | 7.67 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.04 Other | | 0.07812 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48231 ave 48231 max 48231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48231 Ave neighs/atom = 415.784 Neighbor list builds = 152 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1975188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975188 -2216.8674 -2216.8674 -337.14872 103.38361 -13.210815 -1101.619 -2216.8674 0 1975200 -2216.8703 -2216.8703 50.879235 88.816463 12.369658 51.451586 -2216.8703 0 1975300 -2216.8715 -2216.8715 -5.0516201 -2.5889435 -8.9114079 -3.6545088 -2216.8715 0 1975400 -2216.8715 -2216.8715 -0.77358728 9.101206 -5.0288354 -6.3931325 -2216.8715 0 1975500 -2216.8715 -2216.8715 0.41860862 0.25620746 0.49073247 0.50888592 -2216.8715 0 1975600 -2216.8715 -2216.8715 -0.048597975 -0.094041334 -0.035811711 -0.01594088 -2216.8715 0 1975700 -2216.8715 -2216.8715 -0.020664323 0.056618923 -0.089124151 -0.029487741 -2216.8715 0 1975800 -2216.8715 -2216.8715 0.0056705285 0.0072731619 0.0082423024 0.0014961212 -2216.8715 0 1975900 -2216.8715 -2216.8715 0.00023643228 0.0043319476 0.0039701116 -0.0075927623 -2216.8715 0 1975958 -2216.8715 -2216.8715 0.00010868929 7.1657635e-05 0.00014733955 0.00010707068 -2216.8715 0 Loop time of 2.69803 on 1 procs for 770 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.86738709 -2216.87151483 -2216.87151483 Force two-norm initial, final = 3.72773 6.48821e-07 Force max component initial, final = 3.64972 4.88102e-07 Final line search alpha, max atom move = 1 4.88102e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8655 | 1.8655 | 1.8655 | 0.0 | 69.14 Neigh | 0.34324 | 0.34324 | 0.34324 | 0.0 | 12.72 Comm | 0.14092 | 0.14092 | 0.14092 | 0.0 | 5.22 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.04 Other | | 0.3472 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48183 ave 48183 max 48183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48183 Ave neighs/atom = 415.371 Neighbor list builds = 214 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1975958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975958 -2217.2203 -2217.2203 -597.40216 152.42987 -35.973261 -1908.6631 -2217.2203 0 1976000 -2217.2319 -2217.2319 116.13605 71.636305 106.58666 170.18518 -2217.2319 0 1976100 -2217.2328 -2217.2328 5.0439788 -26.766542 -27.68654 69.585019 -2217.2328 0 1976200 -2217.2328 -2217.2328 1.6302698 8.8395856 -4.1616901 0.21291392 -2217.2328 0 1976300 -2217.2328 -2217.2328 -5.4599087 -4.9856818 -6.461718 -4.9323263 -2217.2328 0 1976400 -2217.2328 -2217.2328 -0.0051671818 0.061176713 -0.02008083 -0.056597429 -2217.2328 0 1976500 -2217.2328 -2217.2328 -0.016663496 0.056075869 -0.052520237 -0.053546121 -2217.2328 0 1976600 -2217.2328 -2217.2328 -0.0061244388 -0.022995903 -0.014958774 0.019581361 -2217.2328 0 1976700 -2217.2328 -2217.2328 -0.002709413 -0.0025139016 -0.0019730893 -0.003641248 -2217.2328 0 1976767 -2217.2328 -2217.2328 1.3215645e-05 4.9750537e-05 2.7166443e-05 -3.7270046e-05 -2217.2328 0 Loop time of 3.31946 on 1 procs for 809 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 = -2217.22029988 -2217.23281401 -2217.23281401 Force two-norm initial, final = 6.45028 5.94912e-07 Force max component initial, final = 6.32289 1.64781e-07 Final line search alpha, max atom move = 1 1.64781e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0699 | 2.0699 | 2.0699 | 0.0 | 62.36 Neigh | 0.66025 | 0.66025 | 0.66025 | 0.0 | 19.89 Comm | 0.18956 | 0.18956 | 0.18956 | 0.0 | 5.71 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.03 Other | | 0.3984 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 294 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1976767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976767 -2217.7299 -2217.7299 -840.23181 208.76215 -13.309265 -2716.1483 -2217.7299 0 1976800 -2217.7529 -2217.7529 -42.346657 -43.794587 -67.83963 -15.405753 -2217.7529 0 1976900 -2217.7552 -2217.7552 -159.73391 -41.376837 -288.20404 -149.62085 -2217.7552 0 1977000 -2217.7554 -2217.7554 1.7720629 1.3999321 5.7992147 -1.8829581 -2217.7554 0 1977100 -2217.7554 -2217.7554 -1.7717943 2.0310171 0.33665983 -7.6830598 -2217.7554 0 1977200 -2217.7554 -2217.7554 -0.23964648 0.12103669 -0.20179604 -0.63818007 -2217.7554 0 1977300 -2217.7554 -2217.7554 -0.22401204 0.063360665 -0.11899366 -0.61640313 -2217.7554 0 1977400 -2217.7554 -2217.7554 -0.02748224 -0.033403224 0.0028811102 -0.051924606 -2217.7554 0 1977500 -2217.7554 -2217.7554 -0.0013022882 5.5977602e-05 -0.00026688541 -0.0036959569 -2217.7554 0 1977551 -2217.7554 -2217.7554 3.2176095e-07 4.6842287e-05 0.00013281766 -0.00017869467 -2217.7554 0 Loop time of 3.31817 on 1 procs for 784 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 = -2217.72990023 -2217.7554367 -2217.7554367 Force two-norm initial, final = 9.17275 1.06454e-06 Force max component initial, final = 8.99637 5.91865e-07 Final line search alpha, max atom move = 1 5.91865e-07 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0695 | 2.0695 | 2.0695 | 0.0 | 62.37 Neigh | 0.79968 | 0.79968 | 0.79968 | 0.0 | 24.10 Comm | 0.11074 | 0.11074 | 0.11074 | 0.0 | 3.34 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.03 Other | | 0.337 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 350 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1977551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977551 -2218.4028 -2218.4028 -1089.196 250.23889 -18.695198 -3499.1316 -2218.4028 0 1977600 -2218.4425 -2218.4425 -99.074291 -305.36673 141.9996 -133.85574 -2218.4425 0 1977700 -2218.4458 -2218.4458 21.057991 34.738762 7.3491812 21.086029 -2218.4458 0 1977800 -2218.4461 -2218.4461 -0.25632325 3.0382838 -7.6543905 3.8471369 -2218.4461 0 1977900 -2218.4461 -2218.4461 -1.4758297 -0.15241639 -1.0343409 -3.2407317 -2218.4461 0 1978000 -2218.4461 -2218.4461 0.65603641 1.091239 0.21280699 0.66406324 -2218.4461 0 1978100 -2218.4461 -2218.4461 0.003941986 -0.45371567 0.24832394 0.21721768 -2218.4461 0 1978200 -2218.4461 -2218.4461 -0.16586989 -0.26917335 -0.054332395 -0.17410392 -2218.4461 0 1978300 -2218.4461 -2218.4461 0.014147612 0.011493786 -0.048137578 0.079086629 -2218.4461 0 1978358 -2218.4461 -2218.4461 -0.00010816406 -0.00026176743 0.00051185445 -0.00057457921 -2218.4461 0 Loop time of 3.60588 on 1 procs for 807 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 = -2218.40278522 -2218.4460766 -2218.4460766 Force two-norm initial, final = 11.8119 6.39151e-06 Force max component initial, final = 11.587 1.90265e-06 Final line search alpha, max atom move = 1 1.90265e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2439 | 2.2439 | 2.2439 | 0.0 | 62.23 Neigh | 0.90545 | 0.90545 | 0.90545 | 0.0 | 25.11 Comm | 0.17169 | 0.17169 | 0.17169 | 0.0 | 4.76 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.03 Other | | 0.2835 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48151 ave 48151 max 48151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48151 Ave neighs/atom = 415.095 Neighbor list builds = 380 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978358 -2219.2491 -2219.2491 -1324.6728 287.58406 2.6621222 -4264.2645 -2219.2491 0 1978400 -2219.3111 -2219.3111 -68.803655 47.894514 -13.012915 -241.29256 -2219.3111 0 1978500 -2219.3143 -2219.3143 21.5456 -1.6136234 27.931453 38.318971 -2219.3143 0 1978600 -2219.3149 -2219.3149 -0.47132794 -3.8314799 3.5413495 -1.1238535 -2219.3149 0 1978700 -2219.3149 -2219.3149 -3.350252 3.8366996 -8.4660414 -5.4214143 -2219.3149 0 1978800 -2219.3149 -2219.3149 -1.6981978 -2.7507473 -2.266503 -0.077343181 -2219.3149 0 1978900 -2219.3149 -2219.3149 -0.025207942 -0.048392152 -0.015670383 -0.01156129 -2219.3149 0 1979000 -2219.3149 -2219.3149 0.032027349 0.10681219 -0.060654593 0.049924445 -2219.3149 0 1979100 -2219.3149 -2219.3149 0.036872202 0.073244799 0.028627077 0.0087447291 -2219.3149 0 1979200 -2219.3149 -2219.3149 0.0020591035 0.005692108 0.005121129 -0.0046359266 -2219.3149 0 1979300 -2219.3149 -2219.3149 -3.9395078e-06 1.5056213e-05 1.8541867e-05 -4.5416603e-05 -2219.3149 0 1979400 -2219.3149 -2219.3149 -3.9233007e-06 -2.4185652e-06 1.7900031e-06 -1.114134e-05 -2219.3149 0 1979491 -2219.3149 -2219.3149 4.3408846e-08 -1.7197314e-07 3.9265167e-07 -9.0451998e-08 -2219.3149 0 Loop time of 4.51902 on 1 procs for 1133 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 = -2219.24907375 -2219.31492303 -2219.31492303 Force two-norm initial, final = 14.3904 1.4792e-09 Force max component initial, final = 14.1163 1.29939e-09 Final line search alpha, max atom move = 1 1.29939e-09 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1658 | 3.1658 | 3.1658 | 0.0 | 70.06 Neigh | 0.7079 | 0.7079 | 0.7079 | 0.0 | 15.66 Comm | 0.20128 | 0.20128 | 0.20128 | 0.0 | 4.45 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.01 Modify | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.03 Other | | 0.4422 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 344 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979491 -2220.2792 -2220.2792 -1584.1088 274.66998 -2.9771209 -5024.0192 -2220.2792 0 1979500 -2220.3434 -2220.3434 -1457.0699 -924.57516 -159.0344 -3287.6 -2220.3434 0 1979600 -2220.3723 -2220.3723 -147.32745 -338.87578 -68.862638 -34.243924 -2220.3723 0 1979700 -2220.3726 -2220.3726 14.016466 31.836985 8.6361353 1.5762775 -2220.3726 0 1979800 -2220.3726 -2220.3726 -0.55135884 0.19084554 1.9675621 -3.8124841 -2220.3726 0 1979900 -2220.3726 -2220.3726 3.1384436 -0.48751094 6.0486544 3.8541874 -2220.3726 0 1980000 -2220.3726 -2220.3726 0.23205472 0.44295459 -0.18783763 0.4410472 -2220.3726 0 1980100 -2220.3726 -2220.3726 0.067906524 -0.029707089 0.17846981 0.054956847 -2220.3726 0 1980200 -2220.3726 -2220.3726 -0.0009221288 0.0002261863 0.0061556131 -0.0091481858 -2220.3726 0 1980300 -2220.3726 -2220.3726 -8.812783e-05 3.290213e-05 -0.00066726787 0.00036998225 -2220.3726 0 1980400 -2220.3726 -2220.3726 -7.6190717e-05 -4.4624513e-05 -8.3761096e-05 -0.00010018654 -2220.3726 0 1980500 -2220.3726 -2220.3726 -2.8769445e-06 -1.4115472e-05 1.6197019e-05 -1.071238e-05 -2220.3726 0 1980600 -2220.3726 -2220.3726 -6.9866059e-07 -1.0045909e-06 -1.0785297e-06 -1.2861212e-08 -2220.3726 0 1980602 -2220.3726 -2220.3726 -5.9880476e-07 -4.877867e-07 -6.4518135e-07 -6.6344622e-07 -2220.3726 0 Loop time of 4.89064 on 1 procs for 1111 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.27915105 -2220.37261756 -2220.37261756 Force two-norm initial, final = 16.9404 4.78545e-09 Force max component initial, final = 16.6251 2.19543e-09 Final line search alpha, max atom move = 1 2.19543e-09 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3967 | 3.3967 | 3.3967 | 0.0 | 69.45 Neigh | 0.87307 | 0.87307 | 0.87307 | 0.0 | 17.85 Comm | 0.21279 | 0.21279 | 0.21279 | 0.0 | 4.35 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.0015006 | 0.0015006 | 0.0015006 | 0.0 | 0.03 Other | | 0.4062 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 388 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1980602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980602 -2221.502 -2221.502 -1847.9596 215.69485 2.0633759 -5761.637 -2221.502 0 1980700 -2221.6256 -2221.6256 12.82123 10.572332 26.899815 0.99154166 -2221.6256 0 1980800 -2221.6277 -2221.6277 -8.0582617 -7.4203114 -6.1014112 -10.653062 -2221.6277 0 1980900 -2221.6277 -2221.6277 -4.807163 -3.308378 -3.2686637 -7.8444473 -2221.6277 0 1981000 -2221.6277 -2221.6277 3.168292 -4.7874381 1.3113272 12.980987 -2221.6277 0 1981100 -2221.6277 -2221.6277 -0.77660491 -0.42959749 0.5696153 -2.4698325 -2221.6277 0 1981200 -2221.6277 -2221.6277 -0.13021087 -0.18788055 -0.093275489 -0.10947657 -2221.6277 0 1981300 -2221.6277 -2221.6277 -0.0032863027 0.0018102959 0.0022881563 -0.01395736 -2221.6277 0 1981400 -2221.6277 -2221.6277 6.6964607e-05 0.00047410351 0.0006877521 -0.00096096179 -2221.6277 0 1981500 -2221.6277 -2221.6277 -5.4899673e-06 -1.1325493e-05 -1.4567429e-05 9.4230203e-06 -2221.6277 0 1981600 -2221.6277 -2221.6277 -1.5619913e-09 4.2792513e-08 2.4157762e-08 -7.163625e-08 -2221.6277 0 1981669 -2221.6277 -2221.6277 -1.7349955e-08 -3.9359236e-08 -9.5860453e-09 -3.104584e-09 -2221.6277 0 Loop time of 5.01471 on 1 procs for 1067 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.5020218 -2221.62773254 -2221.62773254 Force two-norm initial, final = 19.4107 1.38059e-10 Force max component initial, final = 19.0575 1.30112e-10 Final line search alpha, max atom move = 1 1.30112e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2276 | 3.2276 | 3.2276 | 0.0 | 64.36 Neigh | 1.1586 | 1.1586 | 1.1586 | 0.0 | 23.10 Comm | 0.25388 | 0.25388 | 0.25388 | 0.0 | 5.06 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.03 Other | | 0.3729 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 371 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1981669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981669 -2222.9229 -2222.9229 -2114.9001 118.1354 30.83849 -6493.6741 -2222.9229 0 1981700 -2223.0715 -2223.0715 -92.748535 -9.1240919 -395.47363 126.35211 -2223.0715 0 1981800 -2223.0834 -2223.0834 -46.811195 69.144655 -196.635 -12.94324 -2223.0834 0 1981900 -2223.0844 -2223.0844 -6.9715374 -3.9069199 -17.855748 0.84805556 -2223.0844 0 1982000 -2223.0844 -2223.0844 20.496311 20.3188 22.538713 18.631421 -2223.0844 0 1982100 -2223.0845 -2223.0845 1.4658086 1.2350196 1.6155036 1.5469026 -2223.0845 0 1982200 -2223.0845 -2223.0845 0.097900747 0.056314737 0.0053657358 0.23202177 -2223.0845 0 1982300 -2223.0845 -2223.0845 -3.2595868 -1.1098313 -2.8134462 -5.8554829 -2223.0845 0 1982400 -2223.0845 -2223.0845 0.0091800885 0.039316685 -0.03310726 0.02133084 -2223.0845 0 1982500 -2223.0845 -2223.0845 0.00055603037 0.00063902702 0.0014738568 -0.00044479273 -2223.0845 0 1982504 -2223.0845 -2223.0845 0.0032679996 0.0053831241 0.0049255654 -0.00050469052 -2223.0845 0 Loop time of 3.84843 on 1 procs for 835 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.92285884 -2223.08446046 -2223.08446046 Force two-norm initial, final = 21.8584 2.42165e-05 Force max component initial, final = 21.4679 1.77849e-05 Final line search alpha, max atom move = 1 1.77849e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1572 | 2.1572 | 2.1572 | 0.0 | 56.05 Neigh | 1.197 | 1.197 | 1.197 | 0.0 | 31.10 Comm | 0.15936 | 0.15936 | 0.15936 | 0.0 | 4.14 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.03 Other | | 0.3337 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 510 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1982504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982504 -2224.5377 -2224.5377 -2327.6324 -31.752529 72.386373 -7023.5309 -2224.5377 0 1982600 -2224.7297 -2224.7297 -43.263362 -445.52538 151.21678 164.51852 -2224.7297 0 1982700 -2224.7336 -2224.7336 -49.413383 -39.608315 -19.398637 -89.233197 -2224.7336 0 1982800 -2224.7337 -2224.7337 -0.76251321 -1.1224192 -0.48171404 -0.6834064 -2224.7337 0 1982900 -2224.7337 -2224.7337 4.4637471 -7.5970434 10.906196 10.082089 -2224.7337 0 1983000 -2224.7337 -2224.7337 -0.026455467 0.3488576 -0.67346902 0.24524501 -2224.7337 0 1983100 -2224.7337 -2224.7337 0.021901987 0.12991736 0.23324946 -0.29746086 -2224.7337 0 1983200 -2224.7337 -2224.7337 0.00780721 -0.019487069 0.074842837 -0.031934138 -2224.7337 0 1983300 -2224.7337 -2224.7337 0.056907162 0.11404633 0.01663234 0.040042818 -2224.7337 0 1983400 -2224.7337 -2224.7337 0.008323658 0.01301238 0.020857109 -0.0088985148 -2224.7337 0 1983500 -2224.7337 -2224.7337 0.011994063 0.022253762 0.016880236 -0.0031518091 -2224.7337 0 1983600 -2224.7337 -2224.7337 0.0056547099 0.025607148 0.0014072945 -0.010050313 -2224.7337 0 1983691 -2224.7337 -2224.7337 -0.00029795536 -0.00011678829 0.00046095614 -0.0012380339 -2224.7337 0 Loop time of 4.57114 on 1 procs for 1187 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.53772669 -2224.73369974 -2224.73369974 Force two-norm initial, final = 23.6443 7.51864e-06 Force max component initial, final = 23.2064 4.09072e-06 Final line search alpha, max atom move = 1 4.09072e-06 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0971 | 3.0971 | 3.0971 | 0.0 | 67.75 Neigh | 0.79315 | 0.79315 | 0.79315 | 0.0 | 17.35 Comm | 0.16528 | 0.16528 | 0.16528 | 0.0 | 3.62 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0015001 | 0.0015001 | 0.0015001 | 0.0 | 0.03 Other | | 0.5138 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 343 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983691 -2226.3182 -2226.3182 -2506.7032 -244.51988 142.96237 -7418.5521 -2226.3182 0 1983700 -2226.4694 -2226.4694 -2605.9256 -2067.3435 -1958.0538 -3792.3796 -2226.4694 0 1983800 -2226.5401 -2226.5401 -21.158247 91.959129 -75.980286 -79.453583 -2226.5401 0 1983900 -2226.5422 -2226.5422 8.7210103 4.3016613 -5.0944608 26.95583 -2226.5422 0 1984000 -2226.5423 -2226.5423 -5.9222127 -13.779611 -22.635406 18.648379 -2226.5423 0 1984100 -2226.5423 -2226.5423 5.5271824 -1.5242048 8.1031997 10.002552 -2226.5423 0 1984200 -2226.5423 -2226.5423 -1.540735 -0.9624695 -3.0036524 -0.65608295 -2226.5423 0 1984300 -2226.5423 -2226.5423 0.4489593 0.97237528 0.28219861 0.092304027 -2226.5423 0 1984400 -2226.5423 -2226.5423 0.001114581 -0.053910036 0.065193842 -0.0079400622 -2226.5423 0 1984500 -2226.5423 -2226.5423 0.0026488243 -0.046504353 0.17183782 -0.11738699 -2226.5423 0 1984600 -2226.5423 -2226.5423 -0.044906757 -0.064230893 -0.016038285 -0.054451094 -2226.5423 0 1984700 -2226.5423 -2226.5423 0.00047527721 -0.00059787283 0.0016179472 0.00040575731 -2226.5423 0 1984800 -2226.5423 -2226.5423 -8.0541825e-05 3.3034519e-06 -0.00012253902 -0.00012238991 -2226.5423 0 1984895 -2226.5423 -2226.5423 -3.9126179e-07 -5.283165e-07 -4.5531438e-07 -1.901545e-07 -2226.5423 0 Loop time of 5.15176 on 1 procs for 1204 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.31822569 -2226.54233337 -2226.54233337 Force two-norm initial, final = 24.9901 7.70346e-09 Force max component initial, final = 24.4965 1.74322e-09 Final line search alpha, max atom move = 1 1.74322e-09 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3802 | 3.3802 | 3.3802 | 0.0 | 65.61 Neigh | 1.1895 | 1.1895 | 1.1895 | 0.0 | 23.09 Comm | 0.18913 | 0.18913 | 0.18913 | 0.0 | 3.67 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.03 Other | | 0.3912 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 509 Dangerous builds = 354 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984895 -2228.2001 -2228.2001 -2569.8573 -516.63052 308.89396 -7501.8354 -2228.2001 0 1984900 -2228.3494 -2228.3494 1818.6216 4026.772 3912.7271 -2483.6342 -2228.3494 0 1985000 -2228.4309 -2228.4309 -114.59223 -284.28621 -162.02826 102.53777 -2228.4309 0 1985100 -2228.4352 -2228.4352 16.062081 -13.36032 44.462708 17.083854 -2228.4352 0 1985200 -2228.4354 -2228.4354 1.4809025 0.093072258 4.1985306 0.15110471 -2228.4354 0 1985300 -2228.4354 -2228.4354 1.9841212 -1.4404113 5.1285354 2.2642395 -2228.4354 0 1985400 -2228.4354 -2228.4354 -1.8767358 -0.23350888 -4.1893036 -1.2073947 -2228.4354 0 1985500 -2228.4354 -2228.4354 -1.2828234 -1.4669416 -1.5251506 -0.85637792 -2228.4354 0 1985600 -2228.4354 -2228.4354 -0.45760979 -0.33386092 -0.47575519 -0.56321327 -2228.4354 0 1985700 -2228.4354 -2228.4354 -0.022303002 -0.023144417 -0.017647128 -0.02611746 -2228.4354 0 1985800 -2228.4354 -2228.4354 0.010190605 0.011893137 -0.011994227 0.030672904 -2228.4354 0 1985900 -2228.4354 -2228.4354 0.0012083634 0.00080694411 0.0037654594 -0.00094731323 -2228.4354 0 1985947 -2228.4354 -2228.4354 -0.0091585025 -0.011566906 -0.0029543388 -0.012954262 -2228.4354 0 Loop time of 4.47958 on 1 procs for 1052 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.20006191 -2228.4354458 -2228.4354458 Force two-norm initial, final = 25.3328 5.98839e-05 Force max component initial, final = 24.7558 4.27524e-05 Final line search alpha, max atom move = 1 4.27524e-05 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8689 | 2.8689 | 2.8689 | 0.0 | 64.04 Neigh | 1.1979 | 1.1979 | 1.1979 | 0.0 | 26.74 Comm | 0.18169 | 0.18169 | 0.18169 | 0.0 | 4.06 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.03 Other | | 0.2296 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48363 ave 48363 max 48363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48363 Ave neighs/atom = 416.922 Neighbor list builds = 508 Dangerous builds = 365 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1985947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985947 -2230.065 -2230.065 -2493.4803 -874.87971 525.21249 -7130.7737 -2230.065 0 1986000 -2230.2708 -2230.2708 45.810658 31.099514 92.033869 14.298591 -2230.2708 0 1986100 -2230.2807 -2230.2807 -62.28766 23.981232 -132.39211 -78.452106 -2230.2807 0 1986200 -2230.2812 -2230.2812 1.5492913 -0.048483678 1.8731408 2.8232167 -2230.2812 0 1986300 -2230.2813 -2230.2813 0.07650063 0.50867909 0.2928695 -0.5720467 -2230.2813 0 1986400 -2230.2813 -2230.2813 0.74524732 0.72113034 1.0760366 0.43857499 -2230.2813 0 1986500 -2230.2813 -2230.2813 0.98519529 -0.024922024 0.41692449 2.5635834 -2230.2813 0 1986600 -2230.2813 -2230.2813 0.023032087 -0.58910854 1.3541348 -0.69593002 -2230.2813 0 1986700 -2230.2813 -2230.2813 0.079161485 0.087561233 0.092537567 0.057385657 -2230.2813 0 1986701 -2230.2813 -2230.2813 -0.10020779 0.079433339 -0.096758661 -0.28329806 -2230.2813 0 Loop time of 3.15291 on 1 procs for 754 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.06501799 -2230.28125889 -2230.28125889 Force two-norm initial, final = 24.2427 0.00111095 Force max component initial, final = 23.5164 0.000934389 Final line search alpha, max atom move = 1 0.000934389 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7431 | 1.7431 | 1.7431 | 0.0 | 55.28 Neigh | 0.97511 | 0.97511 | 0.97511 | 0.0 | 30.93 Comm | 0.19058 | 0.19058 | 0.19058 | 0.0 | 6.04 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0016379 | 0.0016379 | 0.0016379 | 0.0 | 0.05 Other | | 0.2423 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 437 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1986701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986701 -2231.7254 -2231.7254 -2239.8644 -1292.3539 790.17413 -6217.4134 -2231.7254 0 1986800 -2231.8851 -2231.8851 -314.67381 -166.74881 -299.48742 -477.7852 -2231.8851 0 1986900 -2231.8871 -2231.8871 3.0394424 5.1610901 6.9399376 -2.9827005 -2231.8871 0 1987000 -2231.8872 -2231.8872 0.13307029 0.88788057 -0.18409658 -0.30457314 -2231.8872 0 1987100 -2231.8872 -2231.8872 0.89397263 1.2769712 1.2070373 0.19790943 -2231.8872 0 1987200 -2231.8872 -2231.8872 -0.15025754 0.027897437 -0.24009847 -0.23857158 -2231.8872 0 1987300 -2231.8872 -2231.8872 0.34797127 0.034370584 0.21011438 0.79942885 -2231.8872 0 1987400 -2231.8872 -2231.8872 -0.17141775 -0.19636809 -0.045752638 -0.27213252 -2231.8872 0 1987500 -2231.8872 -2231.8872 -0.016818482 -0.024127804 -0.016984671 -0.0093429727 -2231.8872 0 1987600 -2231.8872 -2231.8872 -4.3125358e-05 -0.00020363442 7.4582434e-05 -3.2409417e-07 -2231.8872 0 1987633 -2231.8872 -2231.8872 5.1704406e-05 0.00018483587 0.00011596602 -0.00014568867 -2231.8872 0 Loop time of 3.75185 on 1 procs for 932 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.72537276 -2231.88720229 -2231.88720229 Force two-norm initial, final = 21.5109 8.81954e-07 Force max component initial, final = 20.4923 6.08905e-07 Final line search alpha, max atom move = 1 6.08905e-07 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4597 | 2.4597 | 2.4597 | 0.0 | 65.56 Neigh | 0.71069 | 0.71069 | 0.71069 | 0.0 | 18.94 Comm | 0.14196 | 0.14196 | 0.14196 | 0.0 | 3.78 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.03 Other | | 0.4382 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 382 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1987633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987633 -2232.9567 -2232.9567 -1685.5545 -1765.3499 1190.57 -4481.8834 -2232.9567 0 1987700 -2233.0378 -2233.0378 27.382922 44.8044 5.1588922 32.185472 -2233.0378 0 1987800 -2233.0399 -2233.0399 -15.92573 -3.8572017 -14.381779 -29.53821 -2233.0399 0 1987900 -2233.0401 -2233.0401 -0.72148565 22.117606 -27.329845 3.047782 -2233.0401 0 1988000 -2233.0401 -2233.0401 -1.2716794 -3.4296122 -1.2592348 0.87380889 -2233.0401 0 1988100 -2233.0401 -2233.0401 -0.048687201 -0.00051451927 -0.21981613 0.07426905 -2233.0401 0 1988200 -2233.0401 -2233.0401 0.198893 0.066349647 0.48289123 0.04743813 -2233.0401 0 1988300 -2233.0401 -2233.0401 -0.31846269 -0.0053500025 -0.34589395 -0.60414411 -2233.0401 0 1988400 -2233.0401 -2233.0401 -0.20821296 -0.33745957 -0.20655479 -0.080624538 -2233.0401 0 1988500 -2233.0401 -2233.0401 0.0025671197 0.0084597521 -0.0085707261 0.0078123329 -2233.0401 0 1988600 -2233.0401 -2233.0401 -0.00016797482 -0.00095207752 0.00082680648 -0.00037865342 -2233.0401 0 1988700 -2233.0401 -2233.0401 -0.0025695022 -0.0048816731 -0.0043782895 0.0015514559 -2233.0401 0 1988800 -2233.0401 -2233.0401 7.8064013e-08 -5.3393237e-07 -1.1128304e-06 1.8809549e-06 -2233.0401 0 1988855 -2233.0401 -2233.0401 8.7666476e-07 8.0686038e-07 8.2831854e-07 9.9481535e-07 -2233.0401 0 Loop time of 4.63927 on 1 procs for 1222 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.95673715 -2233.04009147 -2233.04009147 Force two-norm initial, final = 16.6356 5.03458e-09 Force max component initial, final = 14.7649 3.27758e-09 Final line search alpha, max atom move = 1 3.27758e-09 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2038 | 3.2038 | 3.2038 | 0.0 | 69.06 Neigh | 0.77379 | 0.77379 | 0.77379 | 0.0 | 16.68 Comm | 0.19195 | 0.19195 | 0.19195 | 0.0 | 4.14 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.03 Other | | 0.4681 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 338 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1988855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988855 -2233.5762 -2233.5762 -798.65637 -1859.6021 1614.9182 -2151.2853 -2233.5762 0 1988900 -2233.5953 -2233.5953 24.541678 30.693785 30.275938 12.655312 -2233.5953 0 1989000 -2233.5964 -2233.5964 6.0739719 3.3221946 8.9872496 5.9124714 -2233.5964 0 1989100 -2233.5965 -2233.5965 0.5894278 0.5130856 0.73059122 0.52460656 -2233.5965 0 1989200 -2233.5965 -2233.5965 -5.3192309 -6.8325482 4.1076472 -13.232792 -2233.5965 0 1989300 -2233.5965 -2233.5965 2.4373213 1.003671 0.33440797 5.9738848 -2233.5965 0 1989400 -2233.5965 -2233.5965 -0.092992994 -0.073557588 -0.094195668 -0.11122573 -2233.5965 0 1989500 -2233.5965 -2233.5965 0.0072936072 0.0082017435 0.018495922 -0.0048168441 -2233.5965 0 1989567 -2233.5965 -2233.5965 0.00027280757 0.0039354713 0.00052853225 -0.0036455808 -2233.5965 0 Loop time of 2.77636 on 1 procs for 712 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.57618625 -2233.59648265 -2233.59648265 Force two-norm initial, final = 10.8764 1.90526e-05 Force max component initial, final = 7.0847 1.29612e-05 Final line search alpha, max atom move = 1 1.29612e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7004 | 1.7004 | 1.7004 | 0.0 | 61.25 Neigh | 0.63263 | 0.63263 | 0.63263 | 0.0 | 22.79 Comm | 0.18337 | 0.18337 | 0.18337 | 0.0 | 6.60 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0095747 | 0.0095747 | 0.0095747 | 0.0 | 0.34 Other | | 0.2502 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 292 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1989567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989567 -2233.5625 -2233.5625 50.017585 -1895.8494 1908.547 137.35512 -2233.5625 0 1989600 -2233.5643 -2233.5643 -21.942466 -17.20207 -23.088155 -25.537171 -2233.5643 0 1989700 -2233.5643 -2233.5643 3.1344272 0.67140817 5.200367 3.5315064 -2233.5643 0 1989800 -2233.5643 -2233.5643 -1.1232256 -0.34821667 -2.3584949 -0.66296534 -2233.5643 0 1989900 -2233.5643 -2233.5643 -0.58068526 -0.44490247 -0.96254267 -0.33461065 -2233.5643 0 1990000 -2233.5643 -2233.5643 0.043689506 0.41359476 -0.30800094 0.025474706 -2233.5643 0 1990100 -2233.5643 -2233.5643 0.0030625823 0.0066092557 -0.0050110368 0.007589528 -2233.5643 0 1990200 -2233.5643 -2233.5643 6.6900877e-05 -0.00078113743 -0.00087904551 0.0018608856 -2233.5643 0 1990215 -2233.5643 -2233.5643 2.5942871e-05 -0.00063912464 0.00031689277 0.00040006049 -2233.5643 0 Loop time of 2.42979 on 1 procs for 648 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.56252809 -2233.56429584 -2233.56429584 Force two-norm initial, final = 8.86997 3.45558e-06 Force max component initial, final = 6.28435 2.10506e-06 Final line search alpha, max atom move = 1 2.10506e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8992 | 1.8992 | 1.8992 | 0.0 | 78.16 Neigh | 0.21262 | 0.21262 | 0.21262 | 0.0 | 8.75 Comm | 0.11303 | 0.11303 | 0.11303 | 0.0 | 4.65 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.03 Other | | 0.204 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48550 ave 48550 max 48550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48550 Ave neighs/atom = 418.534 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1990215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990215 -2233.6643 -2233.6643 -148.45053 -26.460476 -20.239762 -398.65136 -2233.6643 0 1990300 -2233.6649 -2233.6649 6.4852667 -22.022619 5.5796467 35.898773 -2233.6649 0 1990400 -2233.6649 -2233.6649 0.54849499 0.45058796 0.55230035 0.64259667 -2233.6649 0 1990500 -2233.6649 -2233.6649 -0.16441688 -0.097476663 -0.31397673 -0.08179724 -2233.6649 0 1990600 -2233.6649 -2233.6649 0.087516989 0.057907173 0.054634175 0.15000962 -2233.6649 0 1990700 -2233.6649 -2233.6649 0.1572037 0.25815233 0.18932342 0.024135338 -2233.6649 0 1990800 -2233.6649 -2233.6649 0.036905766 0.023382262 0.055336457 0.031998579 -2233.6649 0 1990818 -2233.6649 -2233.6649 0.026539405 0.020234228 0.03475229 0.024631696 -2233.6649 0 Loop time of 2.22877 on 1 procs for 603 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.66429901 -2233.6649341 -2233.6649341 Force two-norm initial, final = 1.34735 0.000224433 Force max component initial, final = 1.31267 0.000114427 Final line search alpha, max atom move = 1 0.000114427 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5332 | 1.5332 | 1.5332 | 0.0 | 68.79 Neigh | 0.34484 | 0.34484 | 0.34484 | 0.0 | 15.47 Comm | 0.1624 | 0.1624 | 0.1624 | 0.0 | 7.29 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.03 Other | | 0.1874 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 170 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1990818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990818 -2233.1983 -2233.1983 697.4156 -1784.2435 2036.734 1839.7563 -2233.1983 0 1990900 -2233.2125 -2233.2125 -50.442454 17.97011 7.7099241 -177.0074 -2233.2125 0 1991000 -2233.2127 -2233.2127 3.7850579 -6.4134799 -12.825252 30.593906 -2233.2127 0 1991100 -2233.2127 -2233.2127 3.2505591 -0.447279 6.0866085 4.1123479 -2233.2127 0 1991200 -2233.2127 -2233.2127 0.18300693 -0.65085233 0.63424456 0.56562856 -2233.2127 0 1991300 -2233.2127 -2233.2127 0.81375461 1.5902371 0.22911417 0.62191254 -2233.2127 0 1991400 -2233.2127 -2233.2127 -0.020613149 -0.42607489 0.35465792 0.0095775195 -2233.2127 0 1991500 -2233.2127 -2233.2127 -0.19951615 0.086854178 -0.27751316 -0.40788947 -2233.2127 0 1991600 -2233.2127 -2233.2127 0.011242587 -0.083512576 0.084366838 0.032873498 -2233.2127 0 1991700 -2233.2127 -2233.2127 4.4984962e-05 -0.00019190441 0.00019915146 0.00012770783 -2233.2127 0 1991800 -2233.2127 -2233.2127 -4.0741658e-05 -0.0002043033 0.00010759982 -2.5521491e-05 -2233.2127 0 1991860 -2233.2127 -2233.2127 -8.9635375e-07 4.2885727e-06 1.1293168e-06 -8.1069508e-06 -2233.2127 0 Loop time of 3.84625 on 1 procs for 1042 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.19834037 -2233.21273322 -2233.21273322 Force two-norm initial, final = 10.8581 3.14396e-08 Force max component initial, final = 6.70631 2.66925e-08 Final line search alpha, max atom move = 1 2.66925e-08 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6679 | 2.6679 | 2.6679 | 0.0 | 69.36 Neigh | 0.66645 | 0.66645 | 0.66645 | 0.0 | 17.33 Comm | 0.17256 | 0.17256 | 0.17256 | 0.0 | 4.49 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.03 Other | | 0.3379 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 344 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1991860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991860 -2232.485 -2232.485 1139.2768 -1466.0817 1955.7536 2928.1587 -2232.485 0 1991900 -2232.5151 -2232.5151 -136.28162 -84.156748 -97.467474 -227.22064 -2232.5151 0 1992000 -2232.517 -2232.517 -2.8428097 0.040417938 -0.75804014 -7.8108069 -2232.517 0 1992100 -2232.5171 -2232.5171 -0.11019145 1.781351 -0.5769779 -1.5349475 -2232.5171 0 1992200 -2232.5171 -2232.5171 -0.49529155 -3.013812 1.3999119 0.12802547 -2232.5171 0 1992300 -2232.5171 -2232.5171 -1.2451411 0.39374408 -2.4042093 -1.7249581 -2232.5171 0 1992400 -2232.5171 -2232.5171 -0.01063231 -0.3459062 0.42321484 -0.10920557 -2232.5171 0 1992500 -2232.5171 -2232.5171 0.079454346 -0.016217225 0.19332283 0.06125743 -2232.5171 0 1992600 -2232.5171 -2232.5171 0.019161187 0.06200251 0.075190934 -0.079709883 -2232.5171 0 1992700 -2232.5171 -2232.5171 -0.0018565646 0.0028494147 -0.0029533852 -0.0054657232 -2232.5171 0 1992800 -2232.5171 -2232.5171 -0.0065477277 -0.0053019609 -0.0061649997 -0.0081762226 -2232.5171 0 1992900 -2232.5171 -2232.5171 -1.0863583e-06 -8.3265416e-06 -3.7056918e-06 8.7731585e-06 -2232.5171 0 1993000 -2232.5171 -2232.5171 4.0536345e-08 -1.8281566e-08 9.6061933e-08 4.3828668e-08 -2232.5171 0 1993100 -2232.5171 -2232.5171 -7.3702519e-09 -3.1341933e-08 5.9715945e-08 -5.0484767e-08 -2232.5171 0 1993200 -2232.5171 -2232.5171 -1.382306e-08 -8.9540398e-08 6.1164415e-10 4.7459575e-08 -2232.5171 0 1993240 -2232.5171 -2232.5171 -7.2658353e-08 -1.8299866e-07 -3.7590404e-08 2.6140077e-09 -2232.5171 0 Loop time of 5.69843 on 1 procs for 1380 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.48498758 -2232.51708167 -2232.51708167 Force two-norm initial, final = 12.7263 6.17253e-10 Force max component initial, final = 9.64268 6.02883e-10 Final line search alpha, max atom move = 1 6.02883e-10 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0469 | 4.0469 | 4.0469 | 0.0 | 71.02 Neigh | 0.83102 | 0.83102 | 0.83102 | 0.0 | 14.58 Comm | 0.2065 | 0.2065 | 0.2065 | 0.0 | 3.62 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.0016434 | 0.0016434 | 0.0016434 | 0.0 | 0.03 Other | | 0.6121 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 324 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1993240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993240 -2231.7171 -2231.7171 1315.2889 -1194.2786 1775.8042 3364.3412 -2231.7171 0 1993300 -2231.7549 -2231.7549 -17.437697 -81.329107 48.196778 -19.18076 -2231.7549 0 1993400 -2231.7562 -2231.7562 -8.5169067 -13.446994 -10.362968 -1.7407578 -2231.7562 0 1993500 -2231.7562 -2231.7562 0.42499649 0.34784088 0.29643713 0.63071147 -2231.7562 0 1993600 -2231.7562 -2231.7562 -0.19632969 -0.22095933 -0.26149976 -0.10652999 -2231.7562 0 1993700 -2231.7562 -2231.7562 -0.090429921 -0.094240137 -0.15729545 -0.019754172 -2231.7562 0 1993800 -2231.7562 -2231.7562 0.19166473 0.10039642 0.10480471 0.36979306 -2231.7562 0 1993900 -2231.7562 -2231.7562 -0.0073308406 -0.093488842 -0.019163988 0.090660308 -2231.7562 0 1994000 -2231.7562 -2231.7562 0.17426048 0.10357321 0.37305339 0.04615485 -2231.7562 0 1994031 -2231.7562 -2231.7562 -0.080656749 -0.20970635 0.088200529 -0.12046443 -2231.7562 0 Loop time of 3.4366 on 1 procs for 791 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.71711759 -2231.75622915 -2231.75622915 Force two-norm initial, final = 13.3272 0.00111944 Force max component initial, final = 11.0813 0.000690998 Final line search alpha, max atom move = 1 0.000690998 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3124 | 2.3124 | 2.3124 | 0.0 | 67.29 Neigh | 0.78086 | 0.78086 | 0.78086 | 0.0 | 22.72 Comm | 0.13955 | 0.13955 | 0.13955 | 0.0 | 4.06 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.03 Other | | 0.2026 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 308 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994031 -2231.017 -2231.017 1157.5081 -974.54725 1443.2777 3003.7937 -2231.017 0 1994100 -2231.0491 -2231.0491 22.330067 2.113862 33.563849 31.312489 -2231.0491 0 1994200 -2231.0498 -2231.0498 8.7711091 -37.490719 78.173773 -14.369726 -2231.0498 0 1994300 -2231.0499 -2231.0499 0.63335682 1.0348324 1.5147193 -0.64948122 -2231.0499 0 1994400 -2231.0499 -2231.0499 -1.5171177 -0.56181176 -4.0888181 0.099276781 -2231.0499 0 1994500 -2231.0499 -2231.0499 0.31906026 0.071060023 0.44068756 0.44543321 -2231.0499 0 1994600 -2231.0499 -2231.0499 -0.077562077 -0.17249729 0.27794756 -0.3381365 -2231.0499 0 1994696 -2231.0499 -2231.0499 -0.023088458 -0.010174364 0.0022408056 -0.061331814 -2231.0499 0 Loop time of 2.77737 on 1 procs for 665 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.01703087 -2231.0499066 -2231.0499066 Force two-norm initial, final = 11.6296 0.000205397 Force max component initial, final = 9.89611 0.000202052 Final line search alpha, max atom move = 1 0.000202052 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6334 | 1.6334 | 1.6334 | 0.0 | 58.81 Neigh | 0.70176 | 0.70176 | 0.70176 | 0.0 | 25.27 Comm | 0.14768 | 0.14768 | 0.14768 | 0.0 | 5.32 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.016392 | 0.016392 | 0.016392 | 0.0 | 0.59 Other | | 0.2779 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48467 ave 48467 max 48467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48467 Ave neighs/atom = 417.819 Neighbor list builds = 346 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994696 -2230.4486 -2230.4486 964.86012 -709.6879 1102.0803 2502.188 -2230.4486 0 1994700 -2230.4511 -2230.4511 -1005.2452 -1799.4339 -1544.9258 328.62416 -2230.4511 0 1994800 -2230.4706 -2230.4706 -40.548265 -149.30818 56.38762 -28.72424 -2230.4706 0 1994900 -2230.4709 -2230.4709 -1.1868211 0.7468873 -0.29491913 -4.0124315 -2230.4709 0 1995000 -2230.4709 -2230.4709 -3.383649 -4.8243271 -2.7122027 -2.6144171 -2230.4709 0 1995100 -2230.4709 -2230.4709 -9.9475418 -13.927577 -11.202093 -4.7129554 -2230.4709 0 1995200 -2230.4709 -2230.4709 -0.055959962 -0.19536975 0.118906 -0.091416137 -2230.4709 0 1995300 -2230.4709 -2230.4709 -0.32042075 -0.33887115 -0.48342423 -0.13896686 -2230.4709 0 1995400 -2230.4709 -2230.4709 0.028167627 -0.059774251 0.15790226 -0.013625127 -2230.4709 0 1995500 -2230.4709 -2230.4709 0.021516167 0.051229107 -0.064936082 0.078255476 -2230.4709 0 1995600 -2230.4709 -2230.4709 -0.0017586 -0.0017948563 0.0066723149 -0.010153259 -2230.4709 0 1995611 -2230.4709 -2230.4709 -0.0046148099 0.0028120362 -0.0046269225 -0.012029543 -2230.4709 0 Loop time of 3.37084 on 1 procs for 915 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.44859125 -2230.47093033 -2230.47093033 Force two-norm initial, final = 9.46482 5.78615e-05 Force max component initial, final = 8.24532 3.96391e-05 Final line search alpha, max atom move = 1 3.96391e-05 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2769 | 2.2769 | 2.2769 | 0.0 | 67.55 Neigh | 0.64736 | 0.64736 | 0.64736 | 0.0 | 19.20 Comm | 0.2066 | 0.2066 | 0.2066 | 0.0 | 6.13 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.03 Other | | 0.2387 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 348 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1995611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995611 -2230.0486 -2230.0486 670.68422 -455.10809 714.35414 1752.8066 -2230.0486 0 1995700 -2230.0594 -2230.0594 -22.013447 -12.857216 -6.6681757 -46.51495 -2230.0594 0 1995800 -2230.0597 -2230.0597 -6.1201806 -10.389776 -10.427975 2.4572093 -2230.0597 0 1995900 -2230.0598 -2230.0598 -0.50074707 -0.86548589 -1.4250992 0.78834387 -2230.0598 0 1996000 -2230.0598 -2230.0598 -2.2344109 -8.581982 4.7129222 -2.8341728 -2230.0598 0 1996025 -2230.0598 -2230.0598 -0.039112193 -0.050836634 -0.015003562 -0.051496384 -2230.0598 0 Loop time of 1.63406 on 1 procs for 414 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 = -2230.048569 -2230.05976679 -2230.05976679 Force two-norm initial, final = 6.52888 0.000569102 Force max component initial, final = 5.77698 0.000169721 Final line search alpha, max atom move = 1 0.000169721 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86737 | 0.86737 | 0.86737 | 0.0 | 53.08 Neigh | 0.59424 | 0.59424 | 0.59424 | 0.0 | 36.37 Comm | 0.068063 | 0.068063 | 0.068063 | 0.0 | 4.17 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.03 Other | | 0.1038 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48403 ave 48403 max 48403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48403 Ave neighs/atom = 417.267 Neighbor list builds = 264 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1996025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996025 -2229.8356 -2229.8356 354.42095 -244.90177 371.36428 936.80033 -2229.8356 0 1996100 -2229.8388 -2229.8388 0.51513943 -0.31197903 -1.3025972 3.1599945 -2229.8388 0 1996200 -2229.8389 -2229.8389 -5.4599666 -9.8107196 -4.2200352 -2.3491451 -2229.8389 0 1996300 -2229.8389 -2229.8389 -0.3589803 1.0732881 -2.2029398 0.052710824 -2229.8389 0 1996400 -2229.8389 -2229.8389 -0.051860635 -0.047015299 -0.053319125 -0.055247482 -2229.8389 0 1996455 -2229.8389 -2229.8389 0.047717924 -0.012165835 0.037563832 0.11775577 -2229.8389 0 Loop time of 1.97769 on 1 procs for 430 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.83561078 -2229.83887996 -2229.83887996 Force two-norm initial, final = 3.47947 0.000445434 Force max component initial, final = 3.08795 0.000388151 Final line search alpha, max atom move = 1 0.000388151 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3707 | 1.3707 | 1.3707 | 0.0 | 69.31 Neigh | 0.38072 | 0.38072 | 0.38072 | 0.0 | 19.25 Comm | 0.057016 | 0.057016 | 0.057016 | 0.0 | 2.88 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.03 Other | | 0.1686 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48419 ave 48419 max 48419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48419 Ave neighs/atom = 417.405 Neighbor list builds = 236 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1996455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996455 -2229.8164 -2229.8164 18.067903 -68.980901 31.508737 91.675872 -2229.8164 0 1996500 -2229.8164 -2229.8164 -0.37930246 2.5162765 -3.2188171 -0.43536676 -2229.8164 0 1996600 -2229.8164 -2229.8164 -0.2528714 -0.35043528 0.0074833682 -0.41566227 -2229.8164 0 1996700 -2229.8164 -2229.8164 -0.017316468 0.058052548 -0.24138957 0.13138761 -2229.8164 0 1996800 -2229.8164 -2229.8164 0.16608642 0.19438909 0.16086345 0.14300671 -2229.8164 0 1996853 -2229.8164 -2229.8164 -0.02081492 -0.025488934 -0.0097329683 -0.027222859 -2229.8164 0 Loop time of 1.59088 on 1 procs for 398 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.81636656 -2229.81640606 -2229.81640606 Force two-norm initial, final = 0.399108 0.000183638 Force max component initial, final = 0.30221 8.97398e-05 Final line search alpha, max atom move = 1 8.97398e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1923 | 1.1923 | 1.1923 | 0.0 | 74.94 Neigh | 0.16794 | 0.16794 | 0.16794 | 0.0 | 10.56 Comm | 0.038078 | 0.038078 | 0.038078 | 0.0 | 2.39 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.03 Other | | 0.192 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1996853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996853 -2229.9906 -2229.9906 -268.69472 183.61398 -277.16453 -712.5336 -2229.9906 0 1996900 -2229.9924 -2229.9924 -9.2811592 48.292925 -53.556855 -22.579548 -2229.9924 0 1997000 -2229.9925 -2229.9925 -0.48425487 -0.59361272 -0.43612063 -0.42303127 -2229.9925 0 1997100 -2229.9925 -2229.9925 0.45823688 0.10613662 -1.0941417 2.3627157 -2229.9925 0 1997200 -2229.9925 -2229.9925 -0.10247299 -0.06661183 -0.08987989 -0.15092726 -2229.9925 0 1997265 -2229.9925 -2229.9925 0.098259164 0.14992633 0.083223874 0.061627288 -2229.9925 0 Loop time of 1.69886 on 1 procs for 412 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.99055308 -2229.99246194 -2229.99246194 Force two-norm initial, final = 2.63711 0.00060796 Force max component initial, final = 2.34888 0.0004942 Final line search alpha, max atom move = 1 0.0004942 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9791 | 0.9791 | 0.9791 | 0.0 | 57.63 Neigh | 0.50629 | 0.50629 | 0.50629 | 0.0 | 29.80 Comm | 0.062753 | 0.062753 | 0.062753 | 0.0 | 3.69 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.03 Other | | 0.1501 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 198 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1997265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997265 -2230.3531 -2230.3531 -581.00795 387.3164 -606.20245 -1524.1378 -2230.3531 0 1997300 -2230.361 -2230.361 -20.122388 -62.10498 30.081734 -28.343919 -2230.361 0 1997400 -2230.3616 -2230.3616 -2.4737472 18.403238 -4.1069447 -21.717535 -2230.3616 0 1997500 -2230.3617 -2230.3617 0.8222584 1.638321 0.78075803 0.047696152 -2230.3617 0 1997600 -2230.3617 -2230.3617 -2.2698608 -2.9969078 -8.0995894 4.2869148 -2230.3617 0 1997700 -2230.3617 -2230.3617 -0.011054914 -0.64129847 0.41700181 0.19113191 -2230.3617 0 1997800 -2230.3617 -2230.3617 -0.34494821 -0.30569261 -0.44968368 -0.27946835 -2230.3617 0 1997900 -2230.3617 -2230.3617 -0.27815117 -0.31421286 -0.24675367 -0.27348697 -2230.3617 0 1998000 -2230.3617 -2230.3617 -0.10651299 0.18439822 -0.17678241 -0.3271548 -2230.3617 0 1998100 -2230.3617 -2230.3617 -0.20734814 -0.013808678 -0.36164089 -0.24659486 -2230.3617 0 1998147 -2230.3617 -2230.3617 0.085575315 0.062562818 0.083570987 0.11059214 -2230.3617 0 Loop time of 4.16355 on 1 procs for 882 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.35308432 -2230.36168331 -2230.36168331 Force two-norm initial, final = 5.64792 0.000511545 Force max component initial, final = 5.02407 0.000364556 Final line search alpha, max atom move = 1 0.000364556 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.693 | 2.693 | 2.693 | 0.0 | 64.68 Neigh | 0.91825 | 0.91825 | 0.91825 | 0.0 | 22.05 Comm | 0.21551 | 0.21551 | 0.21551 | 0.0 | 5.18 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.03 Other | | 0.3355 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 378 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1998147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998147 -2230.8894 -2230.8894 -804.57681 633.92634 -898.21365 -2149.4431 -2230.8894 0 1998200 -2230.9067 -2230.9067 -49.148228 -12.077446 -101.83355 -33.533685 -2230.9067 0 1998300 -2230.9076 -2230.9076 -7.4935109 -6.2586832 -2.9768567 -13.244993 -2230.9076 0 1998400 -2230.9076 -2230.9076 0.64579779 7.4256485 -3.1557539 -2.3325012 -2230.9076 0 1998500 -2230.9076 -2230.9076 1.0179061 1.9557841 -0.41091706 1.5088514 -2230.9076 0 1998600 -2230.9076 -2230.9076 0.079555313 -0.56113666 0.47985008 0.31995252 -2230.9076 0 1998700 -2230.9076 -2230.9076 0.20985049 0.44931034 0.33934448 -0.15910334 -2230.9076 0 1998771 -2230.9076 -2230.9076 0.0020774273 -0.0074613531 0.042272717 -0.028579082 -2230.9076 0 Loop time of 3.00569 on 1 procs for 624 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.88939483 -2230.9075995 -2230.9075995 Force two-norm initial, final = 8.09438 0.000173026 Force max component initial, final = 7.08445 0.000139311 Final line search alpha, max atom move = 1 0.000139311 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8952 | 1.8952 | 1.8952 | 0.0 | 63.05 Neigh | 0.7563 | 0.7563 | 0.7563 | 0.0 | 25.16 Comm | 0.16813 | 0.16813 | 0.16813 | 0.0 | 5.59 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.03 Other | | 0.1851 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 284 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1998771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998771 -2231.5649 -2231.5649 -1011.5479 834.81229 -1197.294 -2672.1619 -2231.5649 0 1998800 -2231.5905 -2231.5905 -41.523073 -58.926335 -16.553147 -49.089738 -2231.5905 0 1998900 -2231.5934 -2231.5934 24.493426 -27.159882 113.51799 -12.877831 -2231.5934 0 1999000 -2231.5935 -2231.5935 -0.14549065 -0.44978557 0.53635498 -0.52304136 -2231.5935 0 1999100 -2231.5935 -2231.5935 -7.9893444 -7.9558306 -3.1859433 -12.826259 -2231.5935 0 1999200 -2231.5935 -2231.5935 -0.040664265 -0.11365231 -0.17038722 0.16204673 -2231.5935 0 1999300 -2231.5935 -2231.5935 0.076238111 0.053997671 0.072891456 0.10182521 -2231.5935 0 1999400 -2231.5935 -2231.5935 0.0037557531 0.023299491 -0.032795718 0.020763486 -2231.5935 0 1999500 -2231.5935 -2231.5935 0.030337268 -0.024832759 0.072606735 0.043237828 -2231.5935 0 1999600 -2231.5935 -2231.5935 -0.00042303018 0.0067731052 -0.0052111037 -0.002831092 -2231.5935 0 1999700 -2231.5935 -2231.5935 1.4237333e-05 3.3716644e-05 8.8872093e-06 1.081451e-07 -2231.5935 0 1999800 -2231.5935 -2231.5935 1.6798025e-06 4.6232195e-06 5.210508e-06 -4.7943199e-06 -2231.5935 0 1999852 -2231.5935 -2231.5935 2.6958599e-07 -2.9857226e-07 -1.5355921e-05 1.6463251e-05 -2231.5935 0 Loop time of 4.40987 on 1 procs for 1081 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.56487078 -2231.59353171 -2231.59353171 Force two-norm initial, final = 10.203 7.43028e-08 Force max component initial, final = 8.80587 5.42554e-08 Final line search alpha, max atom move = 1 5.42554e-08 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0672 | 3.0672 | 3.0672 | 0.0 | 69.55 Neigh | 0.61643 | 0.61643 | 0.61643 | 0.0 | 13.98 Comm | 0.27412 | 0.27412 | 0.27412 | 0.0 | 6.22 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.03 Other | | 0.4505 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48544 ave 48544 max 48544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48544 Ave neighs/atom = 418.483 Neighbor list builds = 295 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1999852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999852 -2232.3203 -2232.3203 -1154.7667 1055.99 -1481.6095 -3038.6805 -2232.3203 0 1999900 -2232.3545 -2232.3545 -26.301239 -15.487897 -49.381516 -14.034304 -2232.3545 0 2000000 -2232.3561 -2232.3561 -1.2904423 5.1836315 -0.2257246 -8.8292337 -2232.3561 0 2000100 -2232.3562 -2232.3562 -2.3366349 1.30322 -5.9565225 -2.3566021 -2232.3562 0 2000200 -2232.3562 -2232.3562 -0.26718514 -1.0407155 0.84808694 -0.60892687 -2232.3562 0 2000300 -2232.3562 -2232.3562 0.26517192 -0.068386457 0.20540753 0.65849469 -2232.3562 0 2000400 -2232.3562 -2232.3562 0.11656988 0.31708801 0.19241971 -0.15979807 -2232.3562 0 2000500 -2232.3562 -2232.3562 0.041433222 -0.075369497 0.071535769 0.12813339 -2232.3562 0 2000600 -2232.3562 -2232.3562 0.14974492 0.18745508 0.14751894 0.11426073 -2232.3562 0 2000700 -2232.3562 -2232.3562 -0.1059435 -0.087335734 -0.088530139 -0.14196464 -2232.3562 0 2000800 -2232.3562 -2232.3562 -0.11553148 -0.1125285 -0.11168395 -0.12238198 -2232.3562 0 2000900 -2232.3562 -2232.3562 -0.092509275 -0.052206809 -0.11143008 -0.11389093 -2232.3562 0 2000901 -2232.3562 -2232.3562 0.031461358 0.027419862 0.079079851 -0.012115638 -2232.3562 0 Loop time of 4.40419 on 1 procs for 1049 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.32027037 -2232.35620715 -2232.35620715 Force two-norm initial, final = 11.8476 0.00041987 Force max component initial, final = 10.0117 0.000260513 Final line search alpha, max atom move = 1 0.000260513 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0311 | 3.0311 | 3.0311 | 0.0 | 68.82 Neigh | 0.76674 | 0.76674 | 0.76674 | 0.0 | 17.41 Comm | 0.15598 | 0.15598 | 0.15598 | 0.0 | 3.54 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.03 Other | | 0.4488 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 321 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2000901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000901 -2233.0555 -2233.0555 -1070.0412 1318.6159 -1729.9507 -2798.7887 -2233.0555 0 2001000 -2233.0874 -2233.0874 16.851872 69.883524 -53.550863 34.222956 -2233.0874 0 2001100 -2233.0883 -2233.0883 -4.7180413 2.4220756 -19.183614 2.6074142 -2233.0883 0 2001200 -2233.0883 -2233.0883 -1.1219462 -1.8289496 -0.83724852 -0.69964041 -2233.0883 0 2001300 -2233.0883 -2233.0883 -0.4242718 -1.2865682 0.028482824 -0.014729996 -2233.0883 0 2001400 -2233.0883 -2233.0883 -0.25882288 -0.49405273 -0.26560986 -0.016806056 -2233.0883 0 2001500 -2233.0883 -2233.0883 -0.076314011 0.036883664 -0.30824884 0.042423144 -2233.0883 0 2001600 -2233.0883 -2233.0883 0.085444349 -0.026147528 0.22027279 0.062207782 -2233.0883 0 2001700 -2233.0883 -2233.0883 0.14615505 0.15002736 -0.22175008 0.51018787 -2233.0883 0 2001746 -2233.0883 -2233.0883 -0.0035987814 -0.019943975 0.0013538238 0.0077938072 -2233.0883 0 Loop time of 3.04914 on 1 procs for 845 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 = -2233.05545645 -2233.08827195 -2233.08827195 Force two-norm initial, final = 11.84 8.11816e-05 Force max component initial, final = 9.21916 6.56679e-05 Final line search alpha, max atom move = 1 6.56679e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1323 | 2.1323 | 2.1323 | 0.0 | 69.93 Neigh | 0.56719 | 0.56719 | 0.56719 | 0.0 | 18.60 Comm | 0.1208 | 0.1208 | 0.1208 | 0.0 | 3.96 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.03 Other | | 0.2276 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48592 ave 48592 max 48592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48592 Ave neighs/atom = 418.897 Neighbor list builds = 246 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2001746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001746 -2233.6087 -2233.6087 -781.08228 1616.2362 -1894.0582 -2065.4248 -2233.6087 0 2001800 -2233.6267 -2233.6267 14.566485 15.180243 13.464894 15.054316 -2233.6267 0 2001900 -2233.6274 -2233.6274 -5.2917112 -18.159764 -2.7372855 5.0219159 -2233.6274 0 2002000 -2233.6274 -2233.6274 0.23635373 2.319225 1.3799057 -2.9900695 -2233.6274 0 2002100 -2233.6274 -2233.6274 -0.90414116 -1.0018543 -1.056786 -0.6537832 -2233.6274 0 2002200 -2233.6274 -2233.6274 0.34617603 0.59051667 0.38571398 0.062297442 -2233.6274 0 2002300 -2233.6274 -2233.6274 0.24992138 0.15081946 0.79532157 -0.19637689 -2233.6274 0 2002400 -2233.6274 -2233.6274 0.012345793 -0.043151087 0.11991683 -0.03972836 -2233.6274 0 2002418 -2233.6274 -2233.6274 0.028534078 0.05608182 -0.0061272044 0.035647618 -2233.6274 0 Loop time of 2.52136 on 1 procs for 672 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.60870027 -2233.62744436 -2233.62744436 Force two-norm initial, final = 10.7535 0.000229963 Force max component initial, final = 6.80206 0.000184619 Final line search alpha, max atom move = 1 0.000184619 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6753 | 1.6753 | 1.6753 | 0.0 | 66.44 Neigh | 0.56398 | 0.56398 | 0.56398 | 0.0 | 22.37 Comm | 0.071581 | 0.071581 | 0.071581 | 0.0 | 2.84 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.03 Other | | 0.2094 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48616 ave 48616 max 48616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48616 Ave neighs/atom = 419.103 Neighbor list builds = 270 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002418 -2233.7707 -2233.7707 -213.42299 1863.733 -1937.6685 -566.33345 -2233.7707 0 2002500 -2233.7737 -2233.7737 -0.94304963 -25.655487 -1.1659901 23.992328 -2233.7737 0 2002600 -2233.7737 -2233.7737 -0.6170643 0.62125419 1.0515494 -3.5239965 -2233.7737 0 2002700 -2233.7737 -2233.7737 -0.10284368 -0.10113502 0.0092733495 -0.21666936 -2233.7737 0 2002791 -2233.7737 -2233.7737 -0.04235544 -0.20255269 -0.091848543 0.16733492 -2233.7737 0 Loop time of 1.91453 on 1 procs for 373 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.7707434 -2233.77374347 -2233.77374347 Force two-norm initial, final = 9.05596 0.00116597 Force max component initial, final = 6.38038 0.000666755 Final line search alpha, max atom move = 1 0.000666755 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0714 | 1.0714 | 1.0714 | 0.0 | 55.96 Neigh | 0.53438 | 0.53438 | 0.53438 | 0.0 | 27.91 Comm | 0.13056 | 0.13056 | 0.13056 | 0.0 | 6.82 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.02 Other | | 0.1777 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 206 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002791 -2233.343 -2233.343 638.15656 2013.9252 -1812.3808 1712.9253 -2233.343 0 2002800 -2233.3527 -2233.3527 38.471361 -513.23172 -328.62171 957.26751 -2233.3527 0 2002900 -2233.3555 -2233.3555 -8.7768352 -9.6049502 -12.573276 -4.1522795 -2233.3555 0 2003000 -2233.3558 -2233.3558 2.4551687 -2.4266193 7.0778254 2.7142999 -2233.3558 0 2003100 -2233.3558 -2233.3558 0.98606919 0.87996768 0.18796893 1.8902709 -2233.3558 0 2003157 -2233.3558 -2233.3558 0.020559829 -0.028401285 0.14786173 -0.057780954 -2233.3558 0 Loop time of 1.95428 on 1 procs for 366 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.34301535 -2233.35578946 -2233.35578946 Force two-norm initial, final = 10.6245 0.000824474 Force max component initial, final = 6.63121 0.000487051 Final line search alpha, max atom move = 1 0.000487051 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1383 | 1.1383 | 1.1383 | 0.0 | 58.25 Neigh | 0.55548 | 0.55548 | 0.55548 | 0.0 | 28.42 Comm | 0.12842 | 0.12842 | 0.12842 | 0.0 | 6.57 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.02 Other | | 0.1315 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 232 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2003157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003157 -2232.2525 -2232.2525 1643.1186 1999.8659 -1512.5993 4442.0892 -2232.2525 0 2003200 -2232.32 -2232.32 43.057616 230.29297 1.4925646 -102.61269 -2232.32 0 2003300 -2232.3243 -2232.3243 13.164844 3.984922 21.832679 13.676932 -2232.3243 0 2003400 -2232.3244 -2232.3244 1.1861677 6.419856 -1.4782458 -1.3831071 -2232.3244 0 2003500 -2232.3244 -2232.3244 -0.10766901 -0.19833738 -0.39115438 0.26648472 -2232.3244 0 2003600 -2232.3244 -2232.3244 0.21691713 0.18392645 0.25738847 0.20943647 -2232.3244 0 2003698 -2232.3244 -2232.3244 0.039955563 0.015637416 0.090328804 0.013900468 -2232.3244 0 Loop time of 2.55098 on 1 procs for 541 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.25247884 -2232.32436624 -2232.32436624 Force two-norm initial, final = 17.0898 0.000394574 Force max component initial, final = 14.628 0.00029761 Final line search alpha, max atom move = 1 0.00029761 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4476 | 1.4476 | 1.4476 | 0.0 | 56.75 Neigh | 0.7571 | 0.7571 | 0.7571 | 0.0 | 29.68 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 4.41 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.03 Other | | 0.2329 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 310 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2003698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003698 -2230.6267 -2230.6267 2518.3814 1717.2528 -1142.7401 6980.6315 -2230.6267 0 2003700 -2230.6363 -2230.6363 -95.752802 201.6508 403.75598 -892.66519 -2230.6363 0 2003800 -2230.7903 -2230.7903 15.887176 35.269938 8.9660055 3.4255848 -2230.7903 0 2003900 -2230.7911 -2230.7911 13.595462 18.035379 -8.1369239 30.887933 -2230.7911 0 2004000 -2230.7912 -2230.7912 3.045563 4.6842407 0.065011655 4.3874366 -2230.7912 0 2004100 -2230.7912 -2230.7912 -0.25476889 5.2502418 -3.0403362 -2.9742123 -2230.7912 0 2004200 -2230.7912 -2230.7912 3.3416822 6.0601897 1.2790105 2.6858465 -2230.7912 0 2004300 -2230.7912 -2230.7912 -0.045438988 0.0067705577 0.080332003 -0.22341953 -2230.7912 0 2004400 -2230.7912 -2230.7912 -0.0075908914 -0.0054591616 -0.0097604166 -0.0075530959 -2230.7912 0 2004432 -2230.7912 -2230.7912 0.021273995 0.01705824 0.064720347 -0.017956602 -2230.7912 0 Loop time of 3.7697 on 1 procs for 734 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.62665476 -2230.79117021 -2230.79117021 Force two-norm initial, final = 24.4722 0.000229506 Force max component initial, final = 22.9942 0.000213315 Final line search alpha, max atom move = 1 0.000213315 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0443 | 2.0443 | 2.0443 | 0.0 | 54.23 Neigh | 1.1787 | 1.1787 | 1.1787 | 0.0 | 31.27 Comm | 0.19622 | 0.19622 | 0.19622 | 0.0 | 5.21 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.02 Other | | 0.3493 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48534 ave 48534 max 48534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48534 Ave neighs/atom = 418.397 Neighbor list builds = 481 Dangerous builds = 341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2004432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004432 -2228.722 -2228.722 3090.7965 1292.2505 -772.87672 8753.0156 -2228.722 0 2004500 -2228.9559 -2228.9559 -204.80595 64.263622 -299.56809 -379.11339 -2228.9559 0 2004600 -2228.9648 -2228.9648 -76.937285 -98.501479 99.469705 -231.78008 -2228.9648 0 2004700 -2228.9656 -2228.9656 -1.2107776 -2.1445563 -4.9960479 3.5082714 -2228.9656 0 2004800 -2228.9657 -2228.9657 -1.5395492 -1.415805 -2.4264661 -0.77637642 -2228.9657 0 2004900 -2228.9657 -2228.9657 0.91035082 0.87089962 2.4205146 -0.56036178 -2228.9657 0 2005000 -2228.9657 -2228.9657 0.098571569 0.55101829 0.15000955 -0.40531313 -2228.9657 0 2005100 -2228.9657 -2228.9657 -0.14438898 0.11008833 -0.21229351 -0.33096176 -2228.9657 0 2005200 -2228.9657 -2228.9657 0.074992321 0.18022117 0.017625974 0.027129819 -2228.9657 0 2005300 -2228.9657 -2228.9657 0.056236829 -0.028246204 0.12626948 0.070687212 -2228.9657 0 2005386 -2228.9657 -2228.9657 0.084274292 0.16716249 -0.034103222 0.11976361 -2228.9657 0 Loop time of 4.96557 on 1 procs for 954 steps with 116 atoms 38.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.72201258 -2228.96569892 -2228.96569892 Force two-norm initial, final = 29.8892 0.000707333 Force max component initial, final = 28.8454 0.00055123 Final line search alpha, max atom move = 1 0.00055123 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9158 | 2.9158 | 2.9158 | 0.0 | 58.72 Neigh | 1.3653 | 1.3653 | 1.3653 | 0.0 | 27.50 Comm | 0.2527 | 0.2527 | 0.2527 | 0.0 | 5.09 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.03 Other | | 0.4299 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 478 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2005386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005386 -2226.7705 -2226.7705 3310.933 824.09026 -479.44847 9588.1573 -2226.7705 0 2005400 -2226.9984 -2226.9984 531.35493 1146.7923 -93.045332 540.31777 -2226.9984 0 2005500 -2227.0519 -2227.0519 -35.596267 -12.221459 -55.335686 -39.231657 -2227.0519 0 2005600 -2227.0526 -2227.0526 55.781747 20.456136 98.08797 48.801136 -2227.0526 0 2005700 -2227.0526 -2227.0526 -6.8779282 -8.8963697 -6.4080835 -5.3293313 -2227.0526 0 2005800 -2227.0527 -2227.0527 -0.6859074 0.53048327 -5.7660649 3.1778594 -2227.0527 0 2005900 -2227.0527 -2227.0527 -0.25956953 -1.0150529 -0.56260812 0.79895242 -2227.0527 0 2005996 -2227.0527 -2227.0527 -0.008381571 0.0095970383 0.0074857718 -0.042227523 -2227.0527 0 Loop time of 3.93331 on 1 procs for 610 steps with 116 atoms 37.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.77051872 -2227.05267764 -2227.05267764 Force two-norm initial, final = 32.4338 0.000151112 Force max component initial, final = 31.6153 0.000139224 Final line search alpha, max atom move = 1 0.000139224 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1285 | 2.1285 | 2.1285 | 0.0 | 54.11 Neigh | 1.4103 | 1.4103 | 1.4103 | 0.0 | 35.86 Comm | 0.13952 | 0.13952 | 0.13952 | 0.0 | 3.55 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.02 Other | | 0.254 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 468 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2005996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005996 -2224.9282 -2224.9282 3217.9159 354.79925 -275.00487 9573.9535 -2224.9282 0 2006000 -2224.9674 -2224.9674 -4432.5714 -7585.789 -8072.5911 2360.6659 -2224.9674 0 2006100 -2225.1994 -2225.1994 558.129 432.08449 684.91461 557.38789 -2225.1994 0 2006200 -2225.2016 -2225.2016 -44.179562 -161.39573 5.5843236 23.272723 -2225.2016 0 2006300 -2225.2017 -2225.2017 1.0204384 1.1855292 0.86978107 1.0060049 -2225.2017 0 2006400 -2225.2017 -2225.2017 0.092241623 0.49185896 -0.22723522 0.012101126 -2225.2017 0 2006500 -2225.2017 -2225.2017 -0.36356168 -0.32158179 -0.5452869 -0.22381635 -2225.2017 0 2006600 -2225.2017 -2225.2017 0.00942873 0.010019886 0.0078257232 0.010440581 -2225.2017 0 2006700 -2225.2017 -2225.2017 -0.027490985 0.032649081 -0.081823235 -0.033298802 -2225.2017 0 2006712 -2225.2017 -2225.2017 0.0075156255 -0.0085215118 0.026183813 0.0048845759 -2225.2017 0 Loop time of 3.80136 on 1 procs for 716 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.92824932 -2225.20174391 -2225.20174391 Force two-norm initial, final = 32.2676 9.27874e-05 Force max component initial, final = 31.5886 8.64426e-05 Final line search alpha, max atom move = 1 8.64426e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3727 | 2.3727 | 2.3727 | 0.0 | 62.42 Neigh | 0.93744 | 0.93744 | 0.93744 | 0.0 | 24.66 Comm | 0.12527 | 0.12527 | 0.12527 | 0.0 | 3.30 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.02 Other | | 0.3648 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 386 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2006712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006712 -2223.2564 -2223.2564 2984.8228 36.775063 -144.27986 9061.9731 -2223.2564 0 2006800 -2223.4934 -2223.4934 10.436422 10.682978 32.793307 -12.167018 -2223.4934 0 2006900 -2223.4975 -2223.4975 -17.583014 -48.52582 -46.490026 42.266804 -2223.4975 0 2007000 -2223.4977 -2223.4977 -5.6287196 -6.843632 -9.7539137 -0.28861309 -2223.4977 0 2007100 -2223.4977 -2223.4977 -6.6692982 -8.023913 -8.8988082 -3.0851734 -2223.4977 0 2007200 -2223.4977 -2223.4977 -2.7519157 3.1228386 -2.5713807 -8.807205 -2223.4977 0 2007300 -2223.4977 -2223.4977 -0.044004816 -0.36247703 0.1921381 0.038324476 -2223.4977 0 2007400 -2223.4977 -2223.4977 -0.024314989 0.087521404 -0.058797103 -0.10166927 -2223.4977 0 2007425 -2223.4977 -2223.4977 0.044856373 0.036616379 0.045835059 0.052117679 -2223.4977 0 Loop time of 4.37184 on 1 procs for 713 steps with 116 atoms 36.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2223.25636064 -2223.49770094 -2223.49770094 Force two-norm initial, final = 30.5122 0.000388459 Force max component initial, final = 29.9184 0.00017206 Final line search alpha, max atom move = 1 0.00017206 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3859 | 2.3859 | 2.3859 | 0.0 | 54.58 Neigh | 1.4944 | 1.4944 | 1.4944 | 0.0 | 34.18 Comm | 0.20789 | 0.20789 | 0.20789 | 0.0 | 4.76 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.02 Other | | 0.2825 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 442 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007425 -2221.7831 -2221.7831 2714.1666 -87.873284 -54.907065 8285.2802 -2221.7831 0 2007500 -2221.9769 -2221.9769 -142.81652 -58.189265 -151.21714 -219.04316 -2221.9769 0 2007600 -2221.9826 -2221.9826 -13.535127 -16.660141 11.193163 -35.138404 -2221.9826 0 2007700 -2221.9827 -2221.9827 3.7671542 -4.3603363 12.143222 3.5185766 -2221.9827 0 2007800 -2221.9827 -2221.9827 1.5463666 4.0733457 3.0614155 -2.4956614 -2221.9827 0 2007900 -2221.9828 -2221.9828 0.45938125 -4.8767304 1.7286713 4.5262029 -2221.9828 0 2008000 -2221.9828 -2221.9828 -0.016385277 0.046027374 -0.075706872 -0.019476333 -2221.9828 0 2008100 -2221.9828 -2221.9828 -0.098190398 -0.10721597 -0.24772413 0.060368909 -2221.9828 0 2008200 -2221.9828 -2221.9828 -0.0070433867 -0.035399947 -0.0065806971 0.020850483 -2221.9828 0 2008300 -2221.9828 -2221.9828 0.0020293324 0.0069647715 -0.0021417098 0.0012649355 -2221.9828 0 2008378 -2221.9828 -2221.9828 -0.00018500449 -0.00025364569 0.00037536663 -0.0006767344 -2221.9828 0 Loop time of 4.94657 on 1 procs for 953 steps with 116 atoms 36.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.78306786 -2221.9827576 -2221.9827576 Force two-norm initial, final = 27.8909 2.80635e-06 Force max component initial, final = 27.371 2.23559e-06 Final line search alpha, max atom move = 1 2.23559e-06 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9527 | 2.9527 | 2.9527 | 0.0 | 59.69 Neigh | 1.4244 | 1.4244 | 1.4244 | 0.0 | 28.80 Comm | 0.2009 | 0.2009 | 0.2009 | 0.0 | 4.06 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.012975 | 0.012975 | 0.012975 | 0.0 | 0.26 Other | | 0.3554 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 482 Dangerous builds = 341 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2008378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008378 -2220.5159 -2220.5159 2363.4221 -230.20816 8.657405 7311.8171 -2220.5159 0 2008400 -2220.6534 -2220.6534 -119.37103 -245.24714 -129.59151 16.725566 -2220.6534 0 2008500 -2220.6711 -2220.6711 34.285336 64.706425 4.1127818 34.036801 -2220.6711 0 2008600 -2220.6715 -2220.6715 -8.6050887 -14.906988 -11.835068 0.92678947 -2220.6715 0 2008700 -2220.6715 -2220.6715 -1.4969611 1.5926857 -6.3321345 0.24856564 -2220.6715 0 2008800 -2220.6715 -2220.6715 7.8440462 12.884972 7.0829608 3.5642062 -2220.6715 0 2008900 -2220.6715 -2220.6715 -0.57616629 -0.59298963 0.4385925 -1.5741018 -2220.6715 0 2009000 -2220.6715 -2220.6715 0.076719889 -0.040517187 0.13849213 0.13218472 -2220.6715 0 2009100 -2220.6715 -2220.6715 0.0059301748 0.04516489 0.0035236409 -0.030898007 -2220.6715 0 2009200 -2220.6715 -2220.6715 0.00058064954 0.0012828704 0.001002319 -0.00054324081 -2220.6715 0 2009300 -2220.6715 -2220.6715 -0.0011984203 -0.00043743701 -0.0019262046 -0.0012316193 -2220.6715 0 2009321 -2220.6715 -2220.6715 -0.00016706686 -0.0015628021 0.00095676773 0.00010483383 -2220.6715 0 Loop time of 3.92484 on 1 procs for 943 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.5158818 -2220.6714998 -2220.6714998 Force two-norm initial, final = 24.6236 6.16921e-06 Force max component initial, final = 24.1694 5.16897e-06 Final line search alpha, max atom move = 1 5.16897e-06 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5393 | 2.5393 | 2.5393 | 0.0 | 64.70 Neigh | 0.92853 | 0.92853 | 0.92853 | 0.0 | 23.66 Comm | 0.19947 | 0.19947 | 0.19947 | 0.0 | 5.08 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.03 Other | | 0.2562 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 436 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009321 -2219.4456 -2219.4456 1978.5421 -317.05494 2.820507 6249.8608 -2219.4456 0 2009400 -2219.5586 -2219.5586 356.97516 133.30574 247.27305 690.34669 -2219.5586 0 2009500 -2219.5604 -2219.5604 18.827224 39.302275 0.05710247 17.122295 -2219.5604 0 2009600 -2219.5606 -2219.5606 -0.51798627 -0.14871486 -0.22378993 -1.181454 -2219.5606 0 2009700 -2219.5606 -2219.5606 -3.263772 -11.892916 -4.1607742 6.2623746 -2219.5606 0 2009800 -2219.5606 -2219.5606 -0.67532183 1.2160154 -0.74327114 -2.4987098 -2219.5606 0 2009900 -2219.5606 -2219.5606 0.096566958 -0.068977342 0.065624474 0.29305374 -2219.5606 0 2010000 -2219.5606 -2219.5606 0.024928788 0.017406034 0.0054696767 0.051910652 -2219.5606 0 2010100 -2219.5606 -2219.5606 -0.0049061726 -0.015858021 0.0017010178 -0.00056151497 -2219.5606 0 2010200 -2219.5606 -2219.5606 -0.0079660401 -0.0015477836 -0.0072759571 -0.01507438 -2219.5606 0 2010300 -2219.5606 -2219.5606 -0.0015510462 0.0087138477 -2.9341661e-05 -0.013337645 -2219.5606 0 2010332 -2219.5606 -2219.5606 -0.0050758142 0.006996883 -0.0038809267 -0.018343399 -2219.5606 0 Loop time of 5.31475 on 1 procs for 1011 steps with 116 atoms 36.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.44555731 -2219.56057059 -2219.56057059 Force two-norm initial, final = 21.0668 7.72628e-05 Force max component initial, final = 20.67 6.06666e-05 Final line search alpha, max atom move = 1 6.06666e-05 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5838 | 3.5838 | 3.5838 | 0.0 | 67.43 Neigh | 1.1571 | 1.1571 | 1.1571 | 0.0 | 21.77 Comm | 0.21464 | 0.21464 | 0.21464 | 0.0 | 4.04 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.02 Other | | 0.3577 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 414 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2010332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010332 -2218.5598 -2218.5598 1634.095 -327.4789 14.399221 5215.3646 -2218.5598 0 2010400 -2218.6381 -2218.6381 65.872074 111.45465 -54.99012 141.15169 -2218.6381 0 2010500 -2218.6406 -2218.6406 -0.94721175 -6.0938495 1.2982595 1.9539548 -2218.6406 0 2010600 -2218.6407 -2218.6407 -0.31749223 -2.1128493 5.4133698 -4.2529972 -2218.6407 0 2010700 -2218.6407 -2218.6407 1.9752222 -1.6363852 3.4345993 4.1274525 -2218.6407 0 2010800 -2218.6407 -2218.6407 -0.37826941 -0.92810931 -0.93470769 0.72800876 -2218.6407 0 2010900 -2218.6407 -2218.6407 0.099332664 0.0058259259 -0.089025685 0.38119775 -2218.6407 0 2011000 -2218.6407 -2218.6407 -0.078382666 -0.043620333 -0.1045637 -0.086963971 -2218.6407 0 2011100 -2218.6407 -2218.6407 0.0013354499 0.0082018956 0.0088350849 -0.013030631 -2218.6407 0 2011200 -2218.6407 -2218.6407 0.0013195581 -0.013236744 0.010926944 0.0062684747 -2218.6407 0 2011258 -2218.6407 -2218.6407 -0.00073439946 0.00098540419 -0.0010316323 -0.0021569703 -2218.6407 0 Loop time of 4.17322 on 1 procs for 926 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.55976089 -2218.64067061 -2218.64067061 Force two-norm initial, final = 17.5926 1.11353e-05 Force max component initial, final = 17.2567 7.13703e-06 Final line search alpha, max atom move = 1 7.13703e-06 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.676 | 2.676 | 2.676 | 0.0 | 64.12 Neigh | 0.88063 | 0.88063 | 0.88063 | 0.0 | 21.10 Comm | 0.24409 | 0.24409 | 0.24409 | 0.0 | 5.85 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.03 Other | | 0.3712 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 384 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2011258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011258 -2217.849 -2217.849 1273.8706 -357.85289 -8.4952583 4187.9599 -2217.849 0 2011300 -2217.8987 -2217.8987 0.48110177 21.400855 35.151776 -55.109326 -2217.8987 0 2011400 -2217.9018 -2217.9018 13.6028 -24.907086 1.4419856 64.273502 -2217.9018 0 2011500 -2217.902 -2217.902 -4.2209638 -19.929016 10.802703 -3.5365783 -2217.902 0 2011600 -2217.902 -2217.902 16.998948 24.727214 33.112028 -6.8423978 -2217.902 0 2011700 -2217.902 -2217.902 -1.2280329 -0.96875423 -1.444069 -1.2712754 -2217.902 0 2011800 -2217.902 -2217.902 0.13397655 -0.76372364 0.3854006 0.78025268 -2217.902 0 2011900 -2217.902 -2217.902 -0.10717956 -0.17532371 0.42645262 -0.5726676 -2217.902 0 2012000 -2217.902 -2217.902 0.017909876 0.071571362 -0.029009894 0.011168162 -2217.902 0 2012007 -2217.902 -2217.902 -0.0024030317 -0.032137119 -0.041922886 0.06685091 -2217.902 0 Loop time of 4.09893 on 1 procs for 749 steps with 116 atoms 36.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.8489995 -2217.90200907 -2217.90200907 Force two-norm initial, final = 14.152 0.000381268 Force max component initial, final = 13.8627 0.000221285 Final line search alpha, max atom move = 1 0.000221285 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7512 | 2.7512 | 2.7512 | 0.0 | 67.12 Neigh | 0.87024 | 0.87024 | 0.87024 | 0.0 | 21.23 Comm | 0.14641 | 0.14641 | 0.14641 | 0.0 | 3.57 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.02 Other | | 0.33 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 366 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2012007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012007 -2217.3031 -2217.3031 986.87612 -265.06767 -4.7459292 3230.442 -2217.3031 0 2012100 -2217.3346 -2217.3346 -52.422381 -26.251767 -154.42638 23.411008 -2217.3346 0 2012200 -2217.335 -2217.335 -18.624508 -18.261764 -24.116807 -13.494951 -2217.335 0 2012300 -2217.335 -2217.335 -3.7707641 -5.1188743 3.501363 -9.6947812 -2217.335 0 2012400 -2217.335 -2217.335 0.31020711 -1.6108094 1.1639094 1.3775213 -2217.335 0 2012500 -2217.335 -2217.335 -0.038837177 0.66646172 -0.40626301 -0.37671024 -2217.335 0 2012600 -2217.335 -2217.335 -0.089125479 -0.18665671 -0.11472458 0.034004846 -2217.335 0 2012700 -2217.335 -2217.335 -0.0083986455 -0.01438135 -0.010393365 -0.00042122153 -2217.335 0 2012800 -2217.335 -2217.335 0.0043876524 0.0052670605 -0.002506577 0.010402474 -2217.335 0 2012835 -2217.335 -2217.335 -0.0041423293 -0.0047926916 -0.0054153416 -0.0022189548 -2217.335 0 Loop time of 3.38287 on 1 procs for 828 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.30309617 -2217.33496684 -2217.33496684 Force two-norm initial, final = 10.913 2.87174e-05 Force max component initial, final = 10.6966 1.79354e-05 Final line search alpha, max atom move = 1 1.79354e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1441 | 2.1441 | 2.1441 | 0.0 | 63.38 Neigh | 0.77885 | 0.77885 | 0.77885 | 0.0 | 23.02 Comm | 0.10775 | 0.10775 | 0.10775 | 0.0 | 3.19 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.014153 | 0.014153 | 0.014153 | 0.0 | 0.42 Other | | 0.3378 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 294 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2012835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012835 -2216.9135 -2216.9135 706.44444 -191.66335 26.942881 2284.0538 -2216.9135 0 2012900 -2216.9291 -2216.9291 -16.173602 -16.977157 -17.485388 -14.058261 -2216.9291 0 2013000 -2216.9299 -2216.9299 -21.448631 -45.297972 -0.15753225 -18.890388 -2216.9299 0 2013100 -2216.9299 -2216.9299 -0.64850938 -0.81842815 -0.8048938 -0.32220619 -2216.9299 0 2013200 -2216.9299 -2216.9299 3.5686266 0.32343145 5.4761222 4.9063262 -2216.9299 0 2013300 -2216.9299 -2216.9299 0.14070993 0.13814712 0.14168333 0.14229935 -2216.9299 0 2013400 -2216.9299 -2216.9299 0.51789581 0.61566612 0.14010103 0.79792028 -2216.9299 0 2013431 -2216.9299 -2216.9299 -0.033342197 -0.23172996 -0.11279689 0.24450027 -2216.9299 0 Loop time of 2.56654 on 1 procs for 596 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.91353315 -2216.92993651 -2216.92993651 Force two-norm initial, final = 7.71943 0.0013632 Force max component initial, final = 7.56487 0.0008098 Final line search alpha, max atom move = 1 0.0008098 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6119 | 1.6119 | 1.6119 | 0.0 | 62.81 Neigh | 0.71714 | 0.71714 | 0.71714 | 0.0 | 27.94 Comm | 0.11743 | 0.11743 | 0.11743 | 0.0 | 4.58 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.03 Other | | 0.1192 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 322 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2013431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013431 -2216.677 -2216.677 400.66054 -152.35899 4.5306516 1349.81 -2216.677 0 2013500 -2216.6828 -2216.6828 -5.774209 -1.5947247 9.0275957 -24.755498 -2216.6828 0 2013600 -2216.683 -2216.683 4.6908009 8.8792125 -4.6502763 9.8434666 -2216.683 0 2013700 -2216.683 -2216.683 -0.62681682 -0.53803849 -0.89612418 -0.44628779 -2216.683 0 2013789 -2216.683 -2216.683 0.024510114 -0.00468892 0.009657416 0.068561847 -2216.683 0 Loop time of 2.19272 on 1 procs for 358 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.67700396 -2216.68300996 -2216.68300996 Force two-norm initial, final = 4.57829 0.000394424 Force max component initial, final = 4.47146 0.000227122 Final line search alpha, max atom move = 1 0.000227122 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0906 | 1.0906 | 1.0906 | 0.0 | 49.74 Neigh | 0.86872 | 0.86872 | 0.86872 | 0.0 | 39.62 Comm | 0.045536 | 0.045536 | 0.045536 | 0.0 | 2.08 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.02 Other | | 0.1874 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 230 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2013789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013789 -2216.5869 -2216.5869 184.64995 0.21121892 6.1867692 547.55186 -2216.5869 0 2013800 -2216.5876 -2216.5876 -188.04162 -307.86858 -307.88018 51.62391 -2216.5876 0 2013900 -2216.5878 -2216.5878 5.284992 7.6613359 7.4645188 0.72912142 -2216.5878 0 2014000 -2216.5879 -2216.5879 2.7947192 3.7165583 2.1495357 2.5180635 -2216.5879 0 2014100 -2216.5879 -2216.5879 -0.1045576 0.21656732 -0.47191419 -0.058325933 -2216.5879 0 2014125 -2216.5879 -2216.5879 -0.007913579 0.18810537 -0.35130889 0.13946279 -2216.5879 0 Loop time of 1.86129 on 1 procs for 336 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.586924 -2216.58786096 -2216.58786096 Force two-norm initial, final = 1.84286 0.00148794 Force max component initial, final = 1.81405 0.00116395 Final line search alpha, max atom move = 1 0.00116395 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2319 | 1.2319 | 1.2319 | 0.0 | 66.18 Neigh | 0.41943 | 0.41943 | 0.41943 | 0.0 | 22.53 Comm | 0.065536 | 0.065536 | 0.065536 | 0.0 | 3.52 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.015837 | 0.015837 | 0.015837 | 0.0 | 0.85 Other | | 0.1285 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 172 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2014125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014125 -2216.643 -2216.643 -115.99872 6.5750055 -30.781948 -323.78921 -2216.643 0 2014200 -2216.6433 -2216.6433 4.2351994 1.6046987 7.1338098 3.9670899 -2216.6433 0 2014300 -2216.6433 -2216.6433 5.359707 4.5858545 7.8472179 3.6460485 -2216.6433 0 2014400 -2216.6433 -2216.6433 -0.27654617 -0.054109632 -0.19925834 -0.57627053 -2216.6433 0 2014500 -2216.6433 -2216.6433 0.012946832 -0.0094710991 0.016319847 0.031991746 -2216.6433 0 2014504 -2216.6433 -2216.6433 0.0064579918 0.036242814 0.003256843 -0.020125681 -2216.6433 0 Loop time of 1.58976 on 1 procs for 379 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.64296199 -2216.64329045 -2216.64329045 Force two-norm initial, final = 1.09425 0.000151913 Force max component initial, final = 1.07277 0.000120075 Final line search alpha, max atom move = 1 0.000120075 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0254 | 1.0254 | 1.0254 | 0.0 | 64.50 Neigh | 0.37553 | 0.37553 | 0.37553 | 0.0 | 23.62 Comm | 0.058131 | 0.058131 | 0.058131 | 0.0 | 3.66 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.03 Other | | 0.1302 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48239 ave 48239 max 48239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48239 Ave neighs/atom = 415.853 Neighbor list builds = 166 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2014504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014504 -2216.8459 -2216.8459 -367.29172 91.680139 -50.116841 -1143.4385 -2216.8459 0 2014600 -2216.8501 -2216.8501 -6.8621009 -7.5570895 -11.358148 -1.6710651 -2216.8501 0 2014700 -2216.8502 -2216.8502 -2.8528867 -2.0728395 -5.1405296 -1.3452911 -2216.8502 0 2014800 -2216.8502 -2216.8502 -0.75458692 -0.55819634 -0.1784205 -1.5271439 -2216.8502 0 2014900 -2216.8502 -2216.8502 0.15526987 0.3414419 -0.20743902 0.33180674 -2216.8502 0 2015000 -2216.8502 -2216.8502 0.14499016 0.20473424 0.085566577 0.14466966 -2216.8502 0 2015067 -2216.8502 -2216.8502 -0.033366083 -0.04218743 -0.022424725 -0.035486096 -2216.8502 0 Loop time of 2.73996 on 1 procs for 563 steps with 116 atoms 37.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2216.84588791 -2216.85018771 -2216.85018771 Force two-norm initial, final = 3.8651 0.00028946 Force max component initial, final = 3.78831 0.000139755 Final line search alpha, max atom move = 1 0.000139755 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8158 | 1.8158 | 1.8158 | 0.0 | 66.27 Neigh | 0.58058 | 0.58058 | 0.58058 | 0.0 | 21.19 Comm | 0.15537 | 0.15537 | 0.15537 | 0.0 | 5.67 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.02 Other | | 0.1874 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 242 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2015067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015067 -2217.2007 -2217.2007 -578.5457 164.12615 -12.635586 -1887.1277 -2217.2007 0 2015100 -2217.2117 -2217.2117 104.87328 -56.769181 244.94992 126.4391 -2217.2117 0 2015200 -2217.2131 -2217.2131 5.13773 0.43115661 3.0437836 11.93825 -2217.2131 0 2015300 -2217.2132 -2217.2132 -19.55058 -19.931652 -24.617273 -14.102815 -2217.2132 0 2015400 -2217.2132 -2217.2132 1.0231485 0.88968589 0.74980407 1.4299555 -2217.2132 0 2015500 -2217.2132 -2217.2132 0.57164777 0.83473662 1.0757795 -0.19557286 -2217.2132 0 2015600 -2217.2132 -2217.2132 0.013039471 0.067270921 -0.015092825 -0.013059682 -2217.2132 0 2015630 -2217.2132 -2217.2132 0.03660114 0.14384715 -0.079678272 0.045634538 -2217.2132 0 Loop time of 2.42404 on 1 procs for 563 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.200694 -2217.21317044 -2217.21317044 Force two-norm initial, final = 6.38318 0.000581614 Force max component initial, final = 6.25158 0.000476446 Final line search alpha, max atom move = 1 0.000476446 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4376 | 1.4376 | 1.4376 | 0.0 | 59.31 Neigh | 0.64618 | 0.64618 | 0.64618 | 0.0 | 26.66 Comm | 0.10282 | 0.10282 | 0.10282 | 0.0 | 4.24 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.03 Other | | 0.2367 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48167 ave 48167 max 48167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48167 Ave neighs/atom = 415.233 Neighbor list builds = 294 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2015630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015630 -2217.7115 -2217.7115 -842.66968 212.30339 -15.608366 -2724.7041 -2217.7115 0 2015700 -2217.7363 -2217.7363 8.2010957 21.36871 0.65025304 2.5843244 -2217.7363 0 2015800 -2217.7372 -2217.7372 -12.180921 -25.360056 15.289779 -26.472485 -2217.7372 0 2015900 -2217.7372 -2217.7372 -4.3941407 -6.6796841 -6.2915653 -0.21117261 -2217.7372 0 2016000 -2217.7372 -2217.7372 1.344988 3.6153409 -0.52264005 0.94226311 -2217.7372 0 2016100 -2217.7372 -2217.7372 -0.86837898 -1.1361713 -1.4064615 -0.062504154 -2217.7372 0 2016200 -2217.7372 -2217.7372 2.3430128 1.9210986 2.4080379 2.6999018 -2217.7372 0 2016300 -2217.7372 -2217.7372 0.031135603 0.065092927 0.0029117946 0.025402086 -2217.7372 0 2016400 -2217.7372 -2217.7372 -0.00014395739 0.0013406887 -0.0048979541 0.0031253932 -2217.7372 0 2016500 -2217.7372 -2217.7372 1.8631895e-05 -6.1407642e-05 4.2156261e-05 7.5147066e-05 -2217.7372 0 2016600 -2217.7372 -2217.7372 1.851821e-06 1.4056481e-06 2.5027946e-06 1.6470204e-06 -2217.7372 0 2016688 -2217.7372 -2217.7372 -6.995612e-08 -3.7120034e-06 -3.2756329e-06 6.7777679e-06 -2217.7372 0 Loop time of 4.38427 on 1 procs for 1058 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2217.71153002 -2217.73723441 -2217.73723441 Force two-norm initial, final = 9.20243 2.78497e-08 Force max component initial, final = 9.02478 2.24492e-08 Final line search alpha, max atom move = 1 2.24492e-08 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8237 | 2.8237 | 2.8237 | 0.0 | 64.40 Neigh | 0.93085 | 0.93085 | 0.93085 | 0.0 | 21.23 Comm | 0.23995 | 0.23995 | 0.23995 | 0.0 | 5.47 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0057373 | 0.0057373 | 0.0057373 | 0.0 | 0.13 Other | | 0.3838 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 396 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2016688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016688 -2218.386 -2218.386 -1080.883 258.55981 4.301414 -3505.5101 -2218.386 0 2016700 -2218.4172 -2218.4172 124.44283 297.06012 28.573296 47.695093 -2218.4172 0 2016800 -2218.4286 -2218.4286 8.2952493 29.163199 -146.44441 142.16695 -2218.4286 0 2016900 -2218.4294 -2218.4294 -5.5526568 -3.8984784 0.27791134 -13.037403 -2218.4294 0 2017000 -2218.4295 -2218.4295 -6.7595131 0.67092334 -4.7760394 -16.173423 -2218.4295 0 2017100 -2218.4295 -2218.4295 -0.30224644 -1.1913542 0.2000398 0.08457513 -2218.4295 0 2017200 -2218.4295 -2218.4295 0.94901322 1.4130923 1.7447259 -0.31077858 -2218.4295 0 2017300 -2218.4295 -2218.4295 0.37953268 0.2202363 -0.064886665 0.98324841 -2218.4295 0 2017400 -2218.4295 -2218.4295 2.7951059e-06 -0.0018196972 -0.0020563594 0.0038844418 -2218.4295 0 2017411 -2218.4295 -2218.4295 -9.9272493e-06 -4.3422293e-06 -9.4955393e-06 -1.5943979e-05 -2218.4295 0 Loop time of 3.25142 on 1 procs for 723 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2218.38604084 -2218.42949361 -2218.42949361 Force two-norm initial, final = 11.8352 2.24949e-06 Force max component initial, final = 11.6082 4.74815e-07 Final line search alpha, max atom move = 1 4.74815e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9328 | 1.9328 | 1.9328 | 0.0 | 59.44 Neigh | 0.89087 | 0.89087 | 0.89087 | 0.0 | 27.40 Comm | 0.15402 | 0.15402 | 0.15402 | 0.0 | 4.74 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.02 Other | | 0.2728 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 419 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2017411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017411 -2219.2336 -2219.2336 -1321.6279 298.08055 3.1228651 -4266.0871 -2219.2336 0 2017500 -2219.2982 -2219.2982 31.042088 -58.048775 98.004693 53.170345 -2219.2982 0 2017600 -2219.2995 -2219.2995 12.453767 2.9543259 -27.892741 62.299716 -2219.2995 0 2017700 -2219.2996 -2219.2996 4.4353193 -4.8770761 1.8387477 16.344286 -2219.2996 0 2017800 -2219.2997 -2219.2997 1.2305897 1.1004188 1.1078263 1.4835239 -2219.2997 0 2017900 -2219.2997 -2219.2997 -0.084012827 -0.64108048 -0.7767522 1.1657942 -2219.2997 0 2018000 -2219.2997 -2219.2997 0.25914429 0.13020256 0.43488196 0.21234837 -2219.2997 0 2018100 -2219.2997 -2219.2997 -0.11988047 -0.072917559 -0.1258248 -0.16089905 -2219.2997 0 2018105 -2219.2997 -2219.2997 0.051280916 -0.11177217 0.14677528 0.11883964 -2219.2997 0 Loop time of 2.88807 on 1 procs for 694 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2219.23363385 -2219.29965361 -2219.29965361 Force two-norm initial, final = 14.3996 0.0007487 Force max component initial, final = 14.1225 0.000485721 Final line search alpha, max atom move = 1 0.000485721 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7287 | 1.7287 | 1.7287 | 0.0 | 59.86 Neigh | 0.7628 | 0.7628 | 0.7628 | 0.0 | 26.41 Comm | 0.18527 | 0.18527 | 0.18527 | 0.0 | 6.41 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.03 Other | | 0.2104 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48127 ave 48127 max 48127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48127 Ave neighs/atom = 414.888 Neighbor list builds = 394 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2018105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018105 -2220.2656 -2220.2656 -1576.1688 288.39732 9.1660054 -5026.0698 -2220.2656 0 2018200 -2220.3568 -2220.3568 55.270783 73.116773 -38.779489 131.47507 -2220.3568 0 2018300 -2220.3592 -2220.3592 -7.2634669 -6.4090465 -6.0729833 -9.3083709 -2220.3592 0 2018400 -2220.3593 -2220.3593 -1.9869711 -27.395246 20.405459 1.0288732 -2220.3593 0 2018500 -2220.3593 -2220.3593 -4.9621588 -5.0095751 -3.1775267 -6.6993746 -2220.3593 0 2018600 -2220.3593 -2220.3593 -0.19541525 0.18395445 -0.049520147 -0.72068005 -2220.3593 0 2018700 -2220.3593 -2220.3593 -0.062635263 -0.41758773 0.25076064 -0.0210787 -2220.3593 0 2018800 -2220.3593 -2220.3593 -0.044057151 -0.053262271 -0.0047298197 -0.074179362 -2220.3593 0 2018900 -2220.3593 -2220.3593 0.0022031116 0.00051479612 -0.0022949919 0.0083895304 -2220.3593 0 2019000 -2220.3593 -2220.3593 6.2696068e-05 0.00013269117 9.9574649e-06 4.5439569e-05 -2220.3593 0 2019054 -2220.3593 -2220.3593 4.1082064e-06 2.3985958e-06 6.825528e-06 3.1004954e-06 -2220.3593 0 Loop time of 4.23853 on 1 procs for 949 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2220.26563499 -2220.35931495 -2220.35931495 Force two-norm initial, final = 16.9504 2.61524e-08 Force max component initial, final = 16.632 2.25778e-08 Final line search alpha, max atom move = 1 2.25778e-08 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5858 | 2.5858 | 2.5858 | 0.0 | 61.01 Neigh | 1.0858 | 1.0858 | 1.0858 | 0.0 | 25.62 Comm | 0.20239 | 0.20239 | 0.20239 | 0.0 | 4.77 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.03 Other | | 0.3632 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 464 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2019054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019054 -2221.4902 -2221.4902 -1850.977 213.76307 4.7841463 -5771.4781 -2221.4902 0 2019100 -2221.6096 -2221.6096 69.413092 119.84337 -221.03824 309.43414 -2221.6096 0 2019200 -2221.6163 -2221.6163 5.2120405 -2.2692123 13.379105 4.5262289 -2221.6163 0 2019300 -2221.6164 -2221.6164 2.2604614 -6.1104663 8.8486903 4.0431602 -2221.6164 0 2019400 -2221.6164 -2221.6164 -0.94506431 3.2817499 -1.1286651 -4.9882777 -2221.6164 0 2019500 -2221.6164 -2221.6164 -0.6286377 -0.89416666 -0.81336609 -0.17838035 -2221.6164 0 2019600 -2221.6164 -2221.6164 -1.13254 3.6885666 -4.0050042 -3.0811825 -2221.6164 0 2019700 -2221.6164 -2221.6164 0.00020471065 -0.042333227 0.0093444574 0.033602902 -2221.6164 0 2019707 -2221.6164 -2221.6164 -0.00091666514 0.03015222 0.046037061 -0.078939277 -2221.6164 0 Loop time of 2.9764 on 1 procs for 653 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2221.49024623 -2221.61641908 -2221.61641908 Force two-norm initial, final = 19.4436 0.000483674 Force max component initial, final = 19.0902 0.000261108 Final line search alpha, max atom move = 1 0.000261108 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6498 | 1.6498 | 1.6498 | 0.0 | 55.43 Neigh | 0.99791 | 0.99791 | 0.99791 | 0.0 | 33.53 Comm | 0.1286 | 0.1286 | 0.1286 | 0.0 | 4.32 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.03 Other | | 0.1991 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48191 ave 48191 max 48191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48191 Ave neighs/atom = 415.44 Neighbor list builds = 447 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2019707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019707 -2222.9138 -2222.9138 -2118.8344 115.51034 33.750004 -6505.7636 -2222.9138 0 2019800 -2223.0725 -2223.0725 -482.50802 -530.14228 -770.31662 -147.06517 -2223.0725 0 2019900 -2223.0757 -2223.0757 -4.1964344 -4.3571923 10.280754 -18.512865 -2223.0757 0 2020000 -2223.076 -2223.076 2.1836564 0.37895393 3.0291594 3.1428558 -2223.076 0 2020100 -2223.076 -2223.076 11.422181 20.319608 7.0161811 6.9307527 -2223.076 0 2020200 -2223.076 -2223.076 0.22646271 0.1262764 0.89927337 -0.34616163 -2223.076 0 2020300 -2223.076 -2223.076 0.029737679 0.022155142 0.039448453 0.027609442 -2223.076 0 2020400 -2223.076 -2223.076 0.006149428 0.0094478764 0.0010112924 0.0079891151 -2223.076 0 2020411 -2223.076 -2223.076 -0.0095143671 0.018752201 -0.15368473 0.10638943 -2223.076 0 Loop time of 3.60152 on 1 procs for 704 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2222.91377089 -2223.07600685 -2223.07600685 Force two-norm initial, final = 21.8989 0.000621972 Force max component initial, final = 21.508 0.000507821 Final line search alpha, max atom move = 1 0.000507821 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1118 | 2.1118 | 2.1118 | 0.0 | 58.64 Neigh | 1.1008 | 1.1008 | 1.1008 | 0.0 | 30.56 Comm | 0.18059 | 0.18059 | 0.18059 | 0.0 | 5.01 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.02 Other | | 0.2073 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 425 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2020411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020411 -2224.532 -2224.532 -2343.5307 -50.924224 65.900949 -7045.5689 -2224.532 0 2020500 -2224.7265 -2224.7265 -375.59319 -39.949226 -497.03729 -589.79304 -2224.7265 0 2020600 -2224.7289 -2224.7289 27.961348 33.54954 5.2130589 45.121444 -2224.7289 0 2020700 -2224.7291 -2224.7291 0.66618752 -11.574458 19.203384 -5.6303629 -2224.7291 0 2020800 -2224.7291 -2224.7291 -5.0711315 -4.107326 -1.5292274 -9.5768411 -2224.7291 0 2020900 -2224.7291 -2224.7291 4.6059791 5.7391668 11.035606 -2.9568353 -2224.7291 0 2021000 -2224.7291 -2224.7291 0.21764914 0.35225732 0.028326591 0.27236352 -2224.7291 0 2021100 -2224.7291 -2224.7291 -0.01370089 0.087475705 -0.17756153 0.048983159 -2224.7291 0 2021190 -2224.7291 -2224.7291 -0.00064653726 -0.0012981596 -0.0018154507 0.0011739985 -2224.7291 0 Loop time of 3.9634 on 1 procs for 779 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.53202588 -2224.72908098 -2224.72908098 Force two-norm initial, final = 23.718 1.0539e-05 Force max component initial, final = 23.2792 5.99512e-06 Final line search alpha, max atom move = 1 5.99512e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3624 | 2.3624 | 2.3624 | 0.0 | 59.61 Neigh | 1.0831 | 1.0831 | 1.0831 | 0.0 | 27.33 Comm | 0.22701 | 0.22701 | 0.22701 | 0.0 | 5.73 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.03 Other | | 0.2896 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 434 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2021190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021190 -2226.318 -2226.318 -2497.5323 -233.71321 172.32638 -7431.2099 -2226.318 0 2021200 -2226.4979 -2226.4979 -1181.7223 -1037.5057 -734.73248 -1772.9288 -2226.4979 0 2021300 -2226.5399 -2226.5399 42.755407 61.294508 197.90756 -130.93585 -2226.5399 0 2021400 -2226.5431 -2226.5431 -41.500391 -94.288406 2.512071 -32.724837 -2226.5431 0 2021500 -2226.5432 -2226.5432 -0.51000882 -15.108773 7.6358092 5.9429373 -2226.5432 0 2021600 -2226.5432 -2226.5432 -0.081123693 -5.3460109 0.96868237 4.1339574 -2226.5432 0 2021700 -2226.5432 -2226.5432 1.2963601 2.1913013 0.38898781 1.3087912 -2226.5432 0 2021800 -2226.5432 -2226.5432 0.10766645 -0.063838434 0.37697534 0.0098624499 -2226.5432 0 2021900 -2226.5432 -2226.5432 8.5806169e-05 -0.0011741193 0.00079423427 0.00063730357 -2226.5432 0 2022000 -2226.5432 -2226.5432 1.9504289e-05 -5.6339929e-05 4.3912067e-05 7.0940729e-05 -2226.5432 0 2022076 -2226.5432 -2226.5432 4.8853495e-07 -5.052823e-07 1.0683765e-06 9.0251059e-07 -2226.5432 0 Loop time of 4.36202 on 1 procs for 886 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2226.31804722 -2226.543179 -2226.543179 Force two-norm initial, final = 25.0342 4.93986e-09 Force max component initial, final = 24.5383 3.52579e-09 Final line search alpha, max atom move = 1 3.52579e-09 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5567 | 2.5567 | 2.5567 | 0.0 | 58.61 Neigh | 1.1746 | 1.1746 | 1.1746 | 0.0 | 26.93 Comm | 0.28955 | 0.28955 | 0.28955 | 0.0 | 6.64 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.03 Other | | 0.3398 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48271 ave 48271 max 48271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48271 Ave neighs/atom = 416.129 Neighbor list builds = 480 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2022076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022076 -2228.2071 -2228.2071 -2579.6361 -523.68918 314.05715 -7529.2764 -2228.2071 0 2022100 -2228.4164 -2228.4164 -1196.4984 -1176.0472 -315.56404 -2097.8841 -2228.4164 0 2022200 -2228.4433 -2228.4433 45.250076 89.2346 -70.518523 117.03415 -2228.4433 0 2022300 -2228.4438 -2228.4438 -6.6426506 -7.9184315 -6.939402 -5.0701184 -2228.4438 0 2022400 -2228.4439 -2228.4439 0.74188463 -0.16921092 5.7852854 -3.3904206 -2228.4439 0 2022500 -2228.4439 -2228.4439 0.88276721 0.21742212 5.5684359 -3.1375564 -2228.4439 0 2022600 -2228.4439 -2228.4439 -0.72421056 -1.9876515 2.1136655 -2.2986456 -2228.4439 0 2022700 -2228.4439 -2228.4439 2.4216505 5.8749226 -1.0402412 2.4302701 -2228.4439 0 2022800 -2228.4439 -2228.4439 -0.042466229 -0.15522853 -0.035338848 0.063168692 -2228.4439 0 2022900 -2228.4439 -2228.4439 0.00053980228 -0.0015113598 7.0048523e-05 0.0030607181 -2228.4439 0 2023000 -2228.4439 -2228.4439 4.0032711e-05 5.6337907e-05 9.6261425e-05 -3.2501199e-05 -2228.4439 0 2023051 -2228.4439 -2228.4439 -1.7093035e-06 -4.0456959e-06 -2.131352e-06 1.0491374e-06 -2228.4439 0 Loop time of 4.20599 on 1 procs for 975 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2228.20707484 -2228.44388616 -2228.44388616 Force two-norm initial, final = 25.4271 3.56093e-08 Force max component initial, final = 24.8463 1.33405e-08 Final line search alpha, max atom move = 1 1.33405e-08 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6732 | 2.6732 | 2.6732 | 0.0 | 63.56 Neigh | 0.98581 | 0.98581 | 0.98581 | 0.0 | 23.44 Comm | 0.1526 | 0.1526 | 0.1526 | 0.0 | 3.63 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.03 Other | | 0.3929 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48331 ave 48331 max 48331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48331 Ave neighs/atom = 416.647 Neighbor list builds = 504 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2023051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023051 -2230.0828 -2230.0828 -2507.9058 -884.72515 531.99546 -7170.9877 -2230.0828 0 2023100 -2230.2897 -2230.2897 -318.67231 179.50855 -426.60954 -708.91594 -2230.2897 0 2023200 -2230.301 -2230.301 -24.726864 16.917752 8.3535053 -99.451848 -2230.301 0 2023300 -2230.3017 -2230.3017 9.0388776 17.438071 12.590105 -2.9115438 -2230.3017 0 2023400 -2230.3017 -2230.3017 0.8825461 6.5755432 1.1588638 -5.0867687 -2230.3017 0 2023500 -2230.3017 -2230.3017 1.0029618 3.099923 3.5823447 -3.6733822 -2230.3017 0 2023600 -2230.3017 -2230.3017 0.20429845 0.18363767 0.42902715 0.00023052496 -2230.3017 0 2023700 -2230.3017 -2230.3017 -0.10611034 -0.0058356948 -0.29220343 -0.020291906 -2230.3017 0 2023800 -2230.3017 -2230.3017 0.24150444 0.10518032 0.10207256 0.51726045 -2230.3017 0 2023822 -2230.3017 -2230.3017 0.11975514 0.10075058 0.11046131 0.14805352 -2230.3017 0 Loop time of 4.06355 on 1 procs for 771 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.08280373 -2230.30170865 -2230.30170865 Force two-norm initial, final = 24.3822 0.000695751 Force max component initial, final = 23.6489 0.000488315 Final line search alpha, max atom move = 1 0.000488315 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4901 | 2.4901 | 2.4901 | 0.0 | 61.28 Neigh | 1.1774 | 1.1774 | 1.1774 | 0.0 | 28.97 Comm | 0.1299 | 0.1299 | 0.1299 | 0.0 | 3.20 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.02 Other | | 0.265 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 471 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2023822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023822 -2231.7592 -2231.7592 -2248.7835 -1297.3172 831.20517 -6280.2384 -2231.7592 0 2023900 -2231.9198 -2231.9198 -71.283834 9.3594121 -98.532557 -124.67836 -2231.9198 0 2024000 -2231.9239 -2231.9239 -53.40125 -78.697504 -76.585749 -4.9204973 -2231.9239 0 2024100 -2231.924 -2231.924 -0.35158574 0.28814623 1.2081633 -2.5510667 -2231.924 0 2024200 -2231.9241 -2231.9241 -3.7906459 -2.446167 -3.2499354 -5.6758352 -2231.9241 0 2024300 -2231.9241 -2231.9241 9.491337 7.6158723 17.079862 3.7782765 -2231.9241 0 2024400 -2231.9241 -2231.9241 -0.049426486 -0.20716237 -0.39209966 0.45098257 -2231.9241 0 2024500 -2231.9241 -2231.9241 0.086343278 0.089706917 0.062578318 0.1067446 -2231.9241 0 2024600 -2231.9241 -2231.9241 0.0017469798 0.0075145897 0.0028592754 -0.0051329258 -2231.9241 0 2024669 -2231.9241 -2231.9241 -0.010542544 -0.025717073 -0.0014419143 -0.0044686449 -2231.9241 0 Loop time of 4.14601 on 1 procs for 847 steps with 116 atoms 38.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.75923142 -2231.92405431 -2231.92405431 Force two-norm initial, final = 21.7353 8.76799e-05 Force max component initial, final = 20.6992 8.47187e-05 Final line search alpha, max atom move = 1 8.47187e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4511 | 2.4511 | 2.4511 | 0.0 | 59.12 Neigh | 1.0797 | 1.0797 | 1.0797 | 0.0 | 26.04 Comm | 0.21063 | 0.21063 | 0.21063 | 0.0 | 5.08 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.02 Other | | 0.4035 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 395 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2024669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024669 -2233.0116 -2233.0116 -1695.108 -1771.0389 1216.4682 -4530.7533 -2233.0116 0 2024700 -2233.0909 -2233.0909 -58.375059 12.487078 120.65451 -308.26677 -2233.0909 0 2024800 -2233.0967 -2233.0967 -148.01247 -41.34714 -137.72995 -264.96033 -2233.0967 0 2024900 -2233.0975 -2233.0975 -4.1607773 1.6802075 -7.3954268 -6.7671127 -2233.0975 0 2025000 -2233.0975 -2233.0975 -5.3647342 -6.9317223 -5.6851338 -3.4773464 -2233.0975 0 2025100 -2233.0975 -2233.0975 0.27597404 -0.47965751 2.013313 -0.7057334 -2233.0975 0 2025188 -2233.0975 -2233.0975 -0.087149085 -0.13821282 -0.1228679 -0.00036653799 -2233.0975 0 Loop time of 2.95419 on 1 procs for 519 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.01160079 -2233.09751772 -2233.09751772 Force two-norm initial, final = 16.8141 0.000757784 Force max component initial, final = 14.9257 0.000455211 Final line search alpha, max atom move = 1 0.000455211 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4816 | 1.4816 | 1.4816 | 0.0 | 50.15 Neigh | 0.97206 | 0.97206 | 0.97206 | 0.0 | 32.90 Comm | 0.1871 | 0.1871 | 0.1871 | 0.0 | 6.33 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.02 Other | | 0.3126 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 420 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2025188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025188 -2233.6534 -2233.6534 -827.32013 -1880.7299 1629.8491 -2231.0796 -2233.6534 0 2025200 -2233.6708 -2233.6708 -1437.8735 -1676.5247 -1577.0203 -1060.0754 -2233.6708 0 2025300 -2233.675 -2233.675 -41.073541 -40.538903 7.5301867 -90.211905 -2233.675 0 2025400 -2233.6753 -2233.6753 -3.5403946 -5.2322849 -5.6177952 0.2288962 -2233.6753 0 2025500 -2233.6753 -2233.6753 1.588169 -0.64438302 1.3543187 4.0545714 -2233.6753 0 2025600 -2233.6753 -2233.6753 -1.5954051 6.3289188 -3.9414008 -7.1737332 -2233.6753 0 2025700 -2233.6753 -2233.6753 0.24890534 0.7156635 -0.66781308 0.6988656 -2233.6753 0 2025800 -2233.6753 -2233.6753 0.2358754 0.14406336 0.74774393 -0.18418108 -2233.6753 0 2025900 -2233.6753 -2233.6753 -0.49500112 -0.25036058 -0.89507687 -0.3395659 -2233.6753 0 2026000 -2233.6753 -2233.6753 -0.0096612231 -0.015813493 -0.030609223 0.017439047 -2233.6753 0 2026100 -2233.6753 -2233.6753 0.00027210812 0.00027257838 0.00040646972 0.00013727626 -2233.6753 0 2026200 -2233.6753 -2233.6753 8.1205774e-07 -5.586653e-07 6.1679598e-07 2.3780425e-06 -2233.6753 0 2026300 -2233.6753 -2233.6753 -2.4641109e-07 3.8290731e-06 -4.6442792e-06 7.5972808e-08 -2233.6753 0 2026340 -2233.6753 -2233.6753 -1.5284947e-08 -3.4680247e-08 -1.4137917e-08 2.9633227e-09 -2233.6753 0 Loop time of 5.21827 on 1 procs for 1152 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.65344763 -2233.67526745 -2233.67526745 Force two-norm initial, final = 11.1195 1.90752e-10 Force max component initial, final = 7.34736 1.14215e-10 Final line search alpha, max atom move = 1 1.14215e-10 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4929 | 3.4929 | 3.4929 | 0.0 | 66.94 Neigh | 1.1686 | 1.1686 | 1.1686 | 0.0 | 22.40 Comm | 0.15883 | 0.15883 | 0.15883 | 0.0 | 3.04 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.03 Other | | 0.3963 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48546 ave 48546 max 48546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48546 Ave neighs/atom = 418.5 Neighbor list builds = 402 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026340 -2233.6601 -2233.6601 23.113703 -1918.5955 1928.6215 59.315138 -2233.6601 0 2026400 -2233.6618 -2233.6618 0.41515064 1.6343151 -0.023081044 -0.36578217 -2233.6618 0 2026500 -2233.6618 -2233.6618 0.26130664 0.35406548 0.14041973 0.2894347 -2233.6618 0 2026600 -2233.6618 -2233.6618 0.0053333877 0.0056487541 0.0071535002 0.0031979087 -2233.6618 0 2026700 -2233.6618 -2233.6618 0.0036005641 -0.010218384 -0.024644467 0.045664542 -2233.6618 0 2026731 -2233.6618 -2233.6618 0.010645622 0.0079185956 0.016170311 0.0078479607 -2233.6618 0 Loop time of 1.19626 on 1 procs for 391 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 = -2233.66008939 -2233.66183923 -2233.66183923 Force two-norm initial, final = 8.95961 8.68972e-05 Force max component initial, final = 6.35031 5.32291e-05 Final line search alpha, max atom move = 1 5.32291e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94705 | 0.94705 | 0.94705 | 0.0 | 79.17 Neigh | 0.1036 | 0.1036 | 0.1036 | 0.0 | 8.66 Comm | 0.055076 | 0.055076 | 0.055076 | 0.0 | 4.60 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.04 Other | | 0.08999 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 62 Dangerous builds = 35 All done Total wall time: 1:33:04 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.66607 5.66607 5.66607 Created orthogonal box = (0 0 0) to (6.9395 4.00652 189.736) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.25266 8.01304 9.81393 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 = 16.682 ghost atom cutoff = 16.682 binsize = 8.341, bins = 1 1 23 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) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2191.0603 -2191.0603 59866.888 -4725.0919 -4725.0919 189050.85 -2191.0603 0 100 -2224.7394 -2224.7394 727.97543 473.29182 1987.4378 -276.80332 -2224.7394 0 200 -2225.053 -2225.053 107.5984 258.35892 -133.84491 198.28119 -2225.053 0 300 -2225.1053 -2225.1053 49.920508 267.41605 177.92291 -295.57743 -2225.1053 0 400 -2225.1332 -2225.1332 13.396035 19.337864 6.9355868 13.914654 -2225.1332 0 500 -2225.1334 -2225.1334 -5.8134526 -2.8679687 -1.6814982 -12.890891 -2225.1334 0 600 -2225.1334 -2225.1334 -0.031313753 -2.2410944 2.8804158 -0.73326268 -2225.1334 0 700 -2226.1797 -2226.1797 -3178.6919 -3680.0046 1937.6121 -7793.6833 -2226.1797 0 800 -2231.0485 -2231.0485 -231.67952 -1477.0672 -57.460395 839.48901 -2231.0485 0 900 -2231.7227 -2231.7227 2881.6081 2972.9401 4610.3555 1061.5287 -2231.7227 0 1000 -2232.5243 -2232.5243 1470.6966 4032.164 1308.9597 -929.03381 -2232.5243 0 1100 -2232.7715 -2232.7715 256.30237 -31.643999 580.75514 219.79596 -2232.7715 0 1200 -2232.8594 -2232.8594 607.16304 55.037737 1235.0904 531.36094 -2232.8594 0 1300 -2232.9288 -2232.9288 802.54903 682.17636 -800.07208 2525.5428 -2232.9288 0 1400 -2233.2203 -2233.2203 -11.679977 -40.780351 8.0563658 -2.3159452 -2233.2203 0 1500 -2233.2248 -2233.2248 55.203968 251.28459 24.603773 -110.27646 -2233.2248 0 1600 -2233.2311 -2233.2311 83.113761 -27.873327 184.51209 92.702525 -2233.2311 0 1700 -2233.2314 -2233.2314 -12.817232 33.911514 -28.115475 -44.247734 -2233.2314 0 1800 -2233.2315 -2233.2315 -12.746714 -21.713212 -4.5073716 -12.019559 -2233.2315 0 1900 -2233.2315 -2233.2315 7.0902144 12.991678 6.8968379 1.3821273 -2233.2315 0 2000 -2233.2315 -2233.2315 -0.60346954 -0.66635026 2.1127523 -3.2568107 -2233.2315 0 2100 -2233.2315 -2233.2315 -8.2688297 -11.47054 -3.4117701 -9.9241791 -2233.2315 0 2200 -2233.2315 -2233.2315 1.428064 3.3517065 0.4500524 0.48243313 -2233.2315 0 2300 -2233.2315 -2233.2315 -0.88119943 -0.36786155 -2.4061076 0.13037085 -2233.2315 0 2400 -2233.2315 -2233.2315 1.2017792 2.5475078 1.09362 -0.035790246 -2233.2315 0 2500 -2233.2315 -2233.2315 0.16207011 0.12410394 0.14944866 0.21265773 -2233.2315 0 2600 -2233.2315 -2233.2315 -0.2918694 -0.52533194 -0.37312305 0.022846784 -2233.2315 0 2700 -2233.2315 -2233.2315 -0.11000987 -0.30677793 0.20420743 -0.22745912 -2233.2315 0 2800 -2233.2315 -2233.2315 0.24420591 0.25927417 0.25881379 0.21452978 -2233.2315 0 2900 -2233.2315 -2233.2315 0.033184028 0.054990665 0.19434812 -0.14978671 -2233.2315 0 3000 -2233.2315 -2233.2315 -0.030895856 -0.028851307 -0.069184557 0.0053482983 -2233.2315 0 3100 -2233.2315 -2233.2315 0.10395319 0.06181937 0.14070596 0.10933423 -2233.2315 0 3200 -2233.2315 -2233.2315 0.097951574 0.086339327 0.065287298 0.1422281 -2233.2315 0 3300 -2233.2315 -2233.2315 0.031186152 0.070714313 -0.0008067886 0.023650931 -2233.2315 0 3400 -2233.2315 -2233.2315 0.0033501236 -0.0026074527 0.0056420408 0.0070157827 -2233.2315 0 3500 -2233.2315 -2233.2315 0.00089164315 -0.00020024324 0.0028071088 6.8063888e-05 -2233.2315 0 3600 -2233.2315 -2233.2315 5.6671632e-05 0.0064193651 0.0033347256 -0.0095840758 -2233.2315 0 3700 -2233.2315 -2233.2315 -0.00012060903 -2.6760023e-05 -0.00011455941 -0.00022050767 -2233.2315 0 3800 -2233.2315 -2233.2315 -5.4001598e-05 -9.0608676e-05 -3.3165756e-05 -3.8230361e-05 -2233.2315 0 3900 -2233.2315 -2233.2315 2.3476356e-06 2.2769513e-06 2.5347526e-06 2.2312027e-06 -2233.2315 0 4000 -2233.2315 -2233.2315 -7.0778992e-08 -1.5821033e-07 -2.367713e-06 2.3135863e-06 -2233.2315 0 4079 -2233.2315 -2233.2315 7.3227736e-08 1.5707364e-07 6.5436509e-08 -2.8269428e-09 -2233.2315 0 Loop time of 20.0097 on 1 procs for 4079 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2191.06029359 -2233.23152334 -2233.23152334 Force two-norm initial, final = 651.222 7.69254e-10 Force max component initial, final = 622.462 5.18406e-10 Final line search alpha, max atom move = 1 5.18406e-10 Iterations, force evaluations = 4079 8150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.284 | 12.284 | 12.284 | 0.0 | 61.39 Neigh | 5.0231 | 5.0231 | 5.0231 | 0.0 | 25.10 Comm | 0.93081 | 0.93081 | 0.93081 | 0.0 | 4.65 Output | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.771 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7530 ave 7530 max 7530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 1942 Dangerous builds = 1297 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 4079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4079 -2190.8117 -2190.8117 59561.923 12423.223 -21373.787 187636.33 -2190.8117 0 4100 -2222.4354 -2222.4354 6207.8302 -13625.798 15596.634 16652.654 -2222.4354 0 4200 -2224.2146 -2224.2146 532.59207 518.97806 2855.2577 -1776.4596 -2224.2146 0 4300 -2224.3527 -2224.3527 -78.581723 382.71987 -328.63609 -289.82894 -2224.3527 0 4400 -2224.463 -2224.463 825.84308 354.26736 95.837269 2027.4246 -2224.463 0 4500 -2227.3745 -2227.3745 5068.3715 5116.8391 9447.8691 640.40634 -2227.3745 0 4600 -2231.1419 -2231.1419 358.54377 933.70345 -452.82962 594.75746 -2231.1419 0 4700 -2232.3397 -2232.3397 -604.60679 -1633.4156 -922.70763 742.30281 -2232.3397 0 4800 -2233.0871 -2233.0871 292.50468 138.81962 208.94433 529.75008 -2233.0871 0 4900 -2233.2892 -2233.2892 -499.77536 -423.8187 280.90331 -1356.4107 -2233.2892 0 5000 -2233.5073 -2233.5073 -370.37853 -352.5923 8.3663529 -766.90965 -2233.5073 0 5100 -2233.5898 -2233.5898 -36.767409 388.3134 -251.42486 -247.19077 -2233.5898 0 5200 -2233.6919 -2233.6919 -110.26843 -534.39026 115.76398 87.820981 -2233.6919 0 5300 -2233.7133 -2233.7133 191.93645 185.08122 -218.85116 609.57929 -2233.7133 0 5400 -2233.7198 -2233.7198 -6.8066098 -108.78106 -8.6183567 96.979589 -2233.7198 0 5500 -2233.7242 -2233.7242 -179.21332 -224.43804 -44.481067 -268.72085 -2233.7242 0 5600 -2233.7294 -2233.7294 -64.996042 -314.0103 -84.269169 203.29134 -2233.7294 0 5700 -2233.7322 -2233.7322 -7.953339 25.701864 -122.42048 72.858601 -2233.7322 0 5800 -2233.7347 -2233.7347 29.957706 63.182964 36.712175 -10.022022 -2233.7347 0 5900 -2233.7355 -2233.7355 9.3454301 17.457287 8.2606384 2.3183647 -2233.7355 0 6000 -2233.7358 -2233.7358 -88.002568 -158.41629 -122.87459 17.283176 -2233.7358 0 6100 -2233.736 -2233.736 1.2017956 1.0575201 0.98145834 1.5664084 -2233.736 0 6200 -2233.736 -2233.736 1.863937 6.9884159 1.7716518 -3.1682567 -2233.736 0 6300 -2233.736 -2233.736 -0.1513743 -3.0435104 -1.0304396 3.6198271 -2233.736 0 6400 -2233.736 -2233.736 -0.30638104 -1.5407694 0.90604203 -0.2844157 -2233.736 0 6500 -2233.736 -2233.736 -1.3781897 -3.2839713 -0.32408126 -0.52651651 -2233.736 0 6600 -2233.736 -2233.736 0.12142272 0.232178 0.14958474 -0.017494566 -2233.736 0 6700 -2233.736 -2233.736 -0.60453318 -0.58152907 -0.6479855 -0.58408496 -2233.736 0 6800 -2233.736 -2233.736 0.60901561 0.64802004 0.6770523 0.50197449 -2233.736 0 6900 -2233.736 -2233.736 0.23101362 0.5771891 -0.45864318 0.57449495 -2233.736 0 7000 -2233.736 -2233.736 -0.0058275174 -0.065350725 -0.038449021 0.086317194 -2233.736 0 7100 -2233.736 -2233.736 0.083221755 -0.20957248 0.2215533 0.23768445 -2233.736 0 7200 -2233.736 -2233.736 0.053922963 0.060413033 0.01456964 0.086786215 -2233.736 0 7300 -2233.736 -2233.736 0.014088911 0.015672073 0.016412791 0.010181869 -2233.736 0 7371 -2233.736 -2233.736 -0.0082538515 0.065171703 -0.055342412 -0.034590846 -2233.736 0 Loop time of 15.4513 on 1 procs for 3292 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2190.81174649 -2233.73597687 -2233.73597687 Force two-norm initial, final = 650.802 0.000308723 Force max component initial, final = 617.89 0.000214105 Final line search alpha, max atom move = 1 0.000214105 Iterations, force evaluations = 3292 6581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4105 | 9.4105 | 9.4105 | 0.0 | 60.90 Neigh | 4.3508 | 4.3508 | 4.3508 | 0.0 | 28.16 Comm | 0.68663 | 0.68663 | 0.68663 | 0.0 | 4.44 Output | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.003 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 Neighbor list builds = 1934 Dangerous builds = 1307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7371 -2233.7288 -2233.7288 10.709421 -315.07875 318.77736 28.429655 -2233.7288 0 7400 -2233.7288 -2233.7288 0.56580652 0.84916447 3.0409325 -2.1926775 -2233.7288 0 7500 -2233.7288 -2233.7288 0.026034797 0.01250519 0.064417509 0.0011816933 -2233.7288 0 7600 -2233.7288 -2233.7288 0.00090848289 -0.016731244 0.012912999 0.006543694 -2233.7288 0 7700 -2233.7288 -2233.7288 -4.7080756e-05 -0.00062325388 -0.00024890878 0.00073092039 -2233.7288 0 7789 -2233.7288 -2233.7288 9.2021279e-06 1.036408e-05 6.753385e-06 1.0488919e-05 -2233.7288 0 Loop time of 1.37796 on 1 procs for 418 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.72878011 -2233.72883048 -2233.72883048 Force two-norm initial, final = 1.47889 5.53353e-08 Force max component initial, final = 1.04961 3.4536e-08 Final line search alpha, max atom move = 1 3.4536e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0843 | 1.0843 | 1.0843 | 0.0 | 78.69 Neigh | 0.059821 | 0.059821 | 0.059821 | 0.0 | 4.34 Comm | 0.08637 | 0.08637 | 0.08637 | 0.0 | 6.27 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.04 Other | | 0.1468 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7789 -2233.7078 -2233.7078 31.30433 -311.45669 322.30217 83.067509 -2233.7078 0 7800 -2233.7079 -2233.7079 -0.080827422 -6.2019634 5.0099362 0.94954494 -2233.7079 0 7900 -2233.7079 -2233.7079 1.0624716 3.8836561 2.4565009 -3.1527423 -2233.7079 0 7989 -2233.7079 -2233.7079 -0.16384258 0.036647932 -0.24737793 -0.28079776 -2233.7079 0 Loop time of 0.791143 on 1 procs for 200 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.70781411 -2233.70788817 -2233.70788817 Force two-norm initial, final = 1.50205 0.00153318 Force max component initial, final = 1.06122 0.000924559 Final line search alpha, max atom move = 1 0.000924559 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48736 | 0.48736 | 0.48736 | 0.0 | 61.60 Neigh | 0.1436 | 0.1436 | 0.1436 | 0.0 | 18.15 Comm | 0.059187 | 0.059187 | 0.059187 | 0.0 | 7.48 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.03 Other | | 0.1007 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7989 -2233.6738 -2233.6738 50.613651 -307.10885 324.64386 134.30595 -2233.6738 0 8000 -2233.6739 -2233.6739 -1.6408182 -20.391666 8.9833962 6.4858157 -2233.6739 0 8100 -2233.6739 -2233.6739 0.26478138 -0.08030419 1.0975185 -0.22287021 -2233.6739 0 8200 -2233.6739 -2233.6739 -0.71182465 0.28429549 -1.6631778 -0.7565917 -2233.6739 0 8300 -2233.6739 -2233.6739 0.32412409 -0.032634434 0.28118689 0.72381982 -2233.6739 0 8400 -2233.6739 -2233.6739 -0.072950516 -0.047624488 -0.086814875 -0.084412186 -2233.6739 0 8500 -2233.6739 -2233.6739 -0.078899236 -0.19579591 -0.014040023 -0.026861776 -2233.6739 0 8600 -2233.6739 -2233.6739 0.00461389 0.0061430957 0.0077300588 -3.1484454e-05 -2233.6739 0 8700 -2233.6739 -2233.6739 -0.0001722024 -0.00015715173 -0.00016833944 -0.00019111603 -2233.6739 0 8724 -2233.6739 -2233.6739 0.00084937788 0.001005925 0.00078728362 0.00075492505 -2233.6739 0 Loop time of 2.2976 on 1 procs for 735 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.67382126 -2233.67393796 -2233.67393796 Force two-norm initial, final = 1.53947 4.89053e-06 Force max component initial, final = 1.06894 3.31233e-06 Final line search alpha, max atom move = 1 3.31233e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7837 | 1.7837 | 1.7837 | 0.0 | 77.63 Neigh | 0.15551 | 0.15551 | 0.15551 | 0.0 | 6.77 Comm | 0.094728 | 0.094728 | 0.094728 | 0.0 | 4.12 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.04 Other | | 0.2627 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8724 -2233.6276 -2233.6276 69.062497 -302.29753 326.63259 182.85243 -2233.6276 0 8800 -2233.6278 -2233.6278 -4.0986645 -1.7859385 -5.3755607 -5.1344944 -2233.6278 0 8900 -2233.6278 -2233.6278 -0.1019305 -0.2230011 -0.052082445 -0.030707953 -2233.6278 0 9000 -2233.6278 -2233.6278 0.023109275 0.18376117 0.22357827 -0.33801162 -2233.6278 0 9100 -2233.6278 -2233.6278 -0.22080069 -0.62826985 0.068978953 -0.10311119 -2233.6278 0 9200 -2233.6278 -2233.6278 -0.0067809864 -0.0071065111 0.0025546376 -0.015791086 -2233.6278 0 9215 -2233.6278 -2233.6278 0.010139028 0.00031303758 0.027335885 0.0027681618 -2233.6278 0 Loop time of 1.64784 on 1 procs for 491 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.62764149 -2233.62781821 -2233.62781821 Force two-norm initial, final = 1.58961 9.15369e-05 Force max component initial, final = 1.07549 9.00054e-05 Final line search alpha, max atom move = 1 9.00054e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.234 | 1.234 | 1.234 | 0.0 | 74.88 Neigh | 0.14888 | 0.14888 | 0.14888 | 0.0 | 9.04 Comm | 0.042346 | 0.042346 | 0.042346 | 0.0 | 2.57 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.03 Other | | 0.222 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9215 -2233.5702 -2233.5702 86.101767 -296.95154 327.53634 227.7205 -2233.5702 0 9300 -2233.5704 -2233.5704 0.81896157 2.1608673 -0.029738334 0.3257557 -2233.5704 0 9400 -2233.5704 -2233.5704 0.17401961 0.30096435 0.12214343 0.098951035 -2233.5704 0 9500 -2233.5704 -2233.5704 -0.1725203 -0.17559325 -0.33519274 -0.0067749201 -2233.5704 0 9600 -2233.5704 -2233.5704 0.028544597 0.13145108 -0.0087652943 -0.037051992 -2233.5704 0 9700 -2233.5704 -2233.5704 -0.071714373 -0.012328871 -0.030289866 -0.17252438 -2233.5704 0 9800 -2233.5704 -2233.5704 0.0015579368 -0.00082229028 0.0018272205 0.0036688802 -2233.5704 0 9900 -2233.5704 -2233.5704 -7.0649618e-05 -5.734413e-06 -9.9576068e-05 -0.00010663837 -2233.5704 0 10000 -2233.5704 -2233.5704 -3.0470484e-08 2.276648e-07 -6.6840562e-08 -2.5223569e-07 -2233.5704 0 10100 -2233.5704 -2233.5704 4.8859243e-08 1.827998e-07 -1.6584009e-08 -1.9638065e-08 -2233.5704 0 10143 -2233.5704 -2233.5704 -1.5846565e-08 -2.3551479e-08 -1.0124693e-08 -1.3863523e-08 -2233.5704 0 Loop time of 2.87288 on 1 procs for 928 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.57015754 -2233.57040499 -2233.57040499 Force two-norm initial, final = 1.64548 1.21551e-10 Force max component initial, final = 1.07848 7.7553e-11 Final line search alpha, max atom move = 1 7.7553e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.283 | 2.283 | 2.283 | 0.0 | 79.47 Neigh | 0.20408 | 0.20408 | 0.20408 | 0.0 | 7.10 Comm | 0.12055 | 0.12055 | 0.12055 | 0.0 | 4.20 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.03 Other | | 0.2641 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10143 -2233.5023 -2233.5023 101.82593 -291.17514 327.55343 269.0995 -2233.5023 0 10200 -2233.5026 -2233.5026 2.6652632 4.5066023 1.0766257 2.4125617 -2233.5026 0 10300 -2233.5026 -2233.5026 -0.23981279 -0.72488146 -0.38541987 0.39086295 -2233.5026 0 10400 -2233.5026 -2233.5026 -0.42615211 -0.32298059 -0.38022126 -0.57525447 -2233.5026 0 10500 -2233.5026 -2233.5026 0.3498138 0.38057728 0.2457131 0.42315101 -2233.5026 0 10600 -2233.5026 -2233.5026 -0.0022821779 -0.0098289646 -0.0076644814 0.010646912 -2233.5026 0 10656 -2233.5026 -2233.5026 0.00037782592 -0.00048368444 0.0026106178 -0.00099345559 -2233.5026 0 Loop time of 1.99816 on 1 procs for 513 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.50227302 -2233.50259902 -2233.50259902 Force two-norm initial, final = 1.70418 1.94898e-05 Force max component initial, final = 1.07856 8.59597e-06 Final line search alpha, max atom move = 1 8.59597e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3917 | 1.3917 | 1.3917 | 0.0 | 69.65 Neigh | 0.31503 | 0.31503 | 0.31503 | 0.0 | 15.77 Comm | 0.077083 | 0.077083 | 0.077083 | 0.0 | 3.86 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.03 Other | | 0.2136 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10656 -2233.4249 -2233.4249 116.23904 -285.02723 326.79546 306.9489 -2233.4249 0 10700 -2233.4253 -2233.4253 2.08584 3.205941 1.2840332 1.7675458 -2233.4253 0 10800 -2233.4253 -2233.4253 0.85303394 1.5634355 1.8687891 -0.87312276 -2233.4253 0 10900 -2233.4253 -2233.4253 0.2204671 0.2428572 0.2074462 0.21109791 -2233.4253 0 11000 -2233.4253 -2233.4253 0.34363243 0.44108624 -0.51360053 1.1034116 -2233.4253 0 11100 -2233.4253 -2233.4253 0.01163849 -0.023983181 0.19211832 -0.13321967 -2233.4253 0 11200 -2233.4253 -2233.4253 0.066907529 0.31747015 0.048403389 -0.16515096 -2233.4253 0 11300 -2233.4253 -2233.4253 -0.020632999 0.07195137 -0.14209672 0.0082463499 -2233.4253 0 11400 -2233.4253 -2233.4253 -0.017361112 -0.025331739 0.0019289633 -0.02868056 -2233.4253 0 11500 -2233.4253 -2233.4253 0.0027793612 -0.002552595 0.014001003 -0.0031103241 -2233.4253 0 11597 -2233.4253 -2233.4253 0.0013123697 0.0004708609 -0.0047571959 0.0082234442 -2233.4253 0 Loop time of 3.1259 on 1 procs for 941 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.42490504 -2233.42531383 -2233.42531383 Force two-norm initial, final = 1.76292 3.2081e-05 Force max component initial, final = 1.07608 2.70782e-05 Final line search alpha, max atom move = 1 2.70782e-05 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2148 | 2.2148 | 2.2148 | 0.0 | 70.85 Neigh | 0.33866 | 0.33866 | 0.33866 | 0.0 | 10.83 Comm | 0.11544 | 0.11544 | 0.11544 | 0.0 | 3.69 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.03229 | 0.03229 | 0.03229 | 0.0 | 1.03 Other | | 0.4245 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48561 ave 48561 max 48561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48561 Ave neighs/atom = 418.629 Neighbor list builds = 132 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11597 -2233.339 -2233.339 129.32114 -278.56219 325.25672 341.26887 -2233.339 0 11600 -2233.339 -2233.339 39.177032 11.499245 29.880207 76.151643 -2233.339 0 11700 -2233.3395 -2233.3395 0.50747178 -2.3256965 2.3457987 1.5023131 -2233.3395 0 11800 -2233.3395 -2233.3395 -0.58741261 -2.222311 -0.53859158 0.99866477 -2233.3395 0 11900 -2233.3395 -2233.3395 -0.25392511 -0.34719923 -0.15917716 -0.25539894 -2233.3395 0 12000 -2233.3395 -2233.3395 0.014333863 -0.29008515 0.34153504 -0.0084483049 -2233.3395 0 12033 -2233.3395 -2233.3395 -0.0093057112 -0.077779578 0.024587202 0.025275242 -2233.3395 0 Loop time of 1.60658 on 1 procs for 436 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.33897224 -2233.339465 -2233.339465 Force two-norm initial, final = 1.81934 0.000294225 Force max component initial, final = 1.12376 0.000256137 Final line search alpha, max atom move = 1 0.000256137 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1716 | 1.1716 | 1.1716 | 0.0 | 72.93 Neigh | 0.27959 | 0.27959 | 0.27959 | 0.0 | 17.40 Comm | 0.029967 | 0.029967 | 0.029967 | 0.0 | 1.87 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.03 Other | | 0.1248 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12033 -2233.2454 -2233.2454 141.06391 -271.9121 323.02165 372.08218 -2233.2454 0 12100 -2233.2459 -2233.2459 -12.055306 -10.549664 -5.8391699 -19.777085 -2233.2459 0 12200 -2233.246 -2233.246 -0.016549069 -0.31857295 0.48021865 -0.2112929 -2233.246 0 12300 -2233.246 -2233.246 -0.81012869 -1.1977181 -0.21860175 -1.0140662 -2233.246 0 12400 -2233.246 -2233.246 0.57850257 -0.34662969 1.4662163 0.61592111 -2233.246 0 12500 -2233.246 -2233.246 0.094049249 0.1137162 -0.025668831 0.19410038 -2233.246 0 12600 -2233.246 -2233.246 0.15546203 0.30527316 0.29119715 -0.13008422 -2233.246 0 12700 -2233.246 -2233.246 0.057645532 0.1045604 0.036620473 0.031755722 -2233.246 0 12800 -2233.246 -2233.246 0.13809393 0.05724166 0.13414015 0.2229 -2233.246 0 12900 -2233.246 -2233.246 -0.0049397218 -0.011619638 -0.0016355927 -0.0015639346 -2233.246 0 13000 -2233.246 -2233.246 1.9992353e-05 1.7870151e-05 1.6378454e-05 2.5728454e-05 -2233.246 0 13100 -2233.246 -2233.246 -6.6792855e-08 -2.0467951e-07 -8.7571421e-08 9.1872367e-08 -2233.246 0 13200 -2233.246 -2233.246 1.1969348e-08 2.7475288e-08 1.6955764e-09 6.7371781e-09 -2233.246 0 13209 -2233.246 -2233.246 -7.5711195e-09 -1.6288486e-08 -4.5133079e-09 -1.9115648e-09 -2233.246 0 Loop time of 4.12301 on 1 procs for 1176 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.24538553 -2233.24596057 -2233.24596057 Force two-norm initial, final = 1.87191 8.01141e-11 Force max component initial, final = 1.22526 5.36411e-11 Final line search alpha, max atom move = 1 5.36411e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0708 | 3.0708 | 3.0708 | 0.0 | 74.48 Neigh | 0.28729 | 0.28729 | 0.28729 | 0.0 | 6.97 Comm | 0.29033 | 0.29033 | 0.29033 | 0.0 | 7.04 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.0013175 | 0.0013175 | 0.0013175 | 0.0 | 0.03 Other | | 0.473 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 164 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13209 -2233.145 -2233.145 151.51571 -264.89092 320.04272 399.39533 -2233.145 0 13300 -2233.1457 -2233.1457 -28.194777 -31.511822 -10.904401 -42.168109 -2233.1457 0 13400 -2233.1457 -2233.1457 -0.20697714 -2.2999191 0.2027994 1.4761883 -2233.1457 0 13500 -2233.1457 -2233.1457 -0.2994792 0.5766469 -0.79205501 -0.68302949 -2233.1457 0 13600 -2233.1457 -2233.1457 0.0045923743 0.021385363 0.0030099181 -0.010618158 -2233.1457 0 13700 -2233.1457 -2233.1457 -0.0019633663 -0.0024078791 -0.00097053702 -0.0025116829 -2233.1457 0 13800 -2233.1457 -2233.1457 -0.00018966628 -0.00023465322 -8.4679628e-05 -0.00024966599 -2233.1457 0 13896 -2233.1457 -2233.1457 -0.00015738079 -0.00035118023 -0.00023251292 0.00011155077 -2233.1457 0 Loop time of 3.15337 on 1 procs for 687 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.1450391 -2233.14569273 -2233.14569273 Force two-norm initial, final = 1.91873 2.9282e-06 Force max component initial, final = 1.31523 1.15654e-06 Final line search alpha, max atom move = 1 1.15654e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2837 | 2.2837 | 2.2837 | 0.0 | 72.42 Neigh | 0.45583 | 0.45583 | 0.45583 | 0.0 | 14.46 Comm | 0.15807 | 0.15807 | 0.15807 | 0.0 | 5.01 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.03 Other | | 0.2547 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 188 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13896 -2233.0388 -2233.0388 160.67377 -257.77559 316.44113 423.35578 -2233.0388 0 13900 -2233.0389 -2233.0389 -187.90351 -332.39742 -203.55799 -27.755112 -2233.0389 0 14000 -2233.0395 -2233.0395 -8.0209301 1.2955436 -22.393789 -2.964545 -2233.0395 0 14100 -2233.0395 -2233.0395 -0.13308341 -0.17802841 0.71935097 -0.94057278 -2233.0395 0 14200 -2233.0395 -2233.0395 0.45453956 0.020943199 0.35850578 0.98416969 -2233.0395 0 14300 -2233.0395 -2233.0395 -0.076552412 -0.023549833 -0.072111387 -0.13399602 -2233.0395 0 14324 -2233.0395 -2233.0395 -0.020906899 -0.060605853 -0.0018566993 -0.00025814443 -2233.0395 0 Loop time of 1.78276 on 1 procs for 428 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.03880449 -2233.03953083 -2233.03953083 Force two-norm initial, final = 1.95961 0.000401818 Force max component initial, final = 1.39417 0.000199598 Final line search alpha, max atom move = 1 0.000199598 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1624 | 1.1624 | 1.1624 | 0.0 | 65.20 Neigh | 0.38232 | 0.38232 | 0.38232 | 0.0 | 21.45 Comm | 0.083526 | 0.083526 | 0.083526 | 0.0 | 4.69 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.03 Other | | 0.1539 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14324 -2232.9276 -2232.9276 179.49079 -224.94048 317.72707 445.68578 -2232.9276 0 14400 -2232.9284 -2232.9284 -3.1539749 -6.6412972 -3.2840054 0.46337781 -2232.9284 0 14500 -2232.9284 -2232.9284 -0.24608074 0.23138037 -0.4163222 -0.55330038 -2232.9284 0 14600 -2232.9284 -2232.9284 -0.19883317 0.36293377 -1.3439048 0.38447154 -2232.9284 0 14700 -2232.9284 -2232.9284 -0.08442023 -0.38267792 -0.53704584 0.66646307 -2232.9284 0 14800 -2232.9284 -2232.9284 0.0057449266 0.21643852 0.11550294 -0.31470668 -2232.9284 0 14900 -2232.9284 -2232.9284 0.13948773 0.27613546 0.18385442 -0.041526686 -2232.9284 0 15000 -2232.9284 -2232.9284 0.0076997948 0.18647325 0.065740899 -0.22911476 -2232.9284 0 15100 -2232.9284 -2232.9284 0.044082613 -0.0238685 0.17601527 -0.019898929 -2232.9284 0 15200 -2232.9284 -2232.9284 0.019878899 0.028716898 -0.039570837 0.070490636 -2232.9284 0 15263 -2232.9284 -2232.9284 -0.031180468 -0.029201936 -0.065203639 0.00086417008 -2232.9284 0 Loop time of 3.10819 on 1 procs for 939 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.92759162 -2232.92838626 -2232.92838626 Force two-norm initial, final = 1.97416 0.000238039 Force max component initial, final = 1.46775 0.000214732 Final line search alpha, max atom move = 1 0.000214732 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4021 | 2.4021 | 2.4021 | 0.0 | 77.28 Neigh | 0.30599 | 0.30599 | 0.30599 | 0.0 | 9.84 Comm | 0.13057 | 0.13057 | 0.13057 | 0.0 | 4.20 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.03 Other | | 0.2684 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 Neighbor list builds = 144 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15263 -2232.8122 -2232.8122 175.16248 -243.38994 307.33989 461.53749 -2232.8122 0 15300 -2232.813 -2232.813 13.15402 12.732798 3.7186927 23.010569 -2232.813 0 15400 -2232.8131 -2232.8131 2.725845 -6.1281546 2.6870398 11.61865 -2232.8131 0 15500 -2232.8131 -2232.8131 0.10195375 0.10121909 0.14267266 0.061969513 -2232.8131 0 15581 -2232.8131 -2232.8131 -0.01398112 -0.019287903 -0.028051654 0.0053961979 -2232.8131 0 Loop time of 1.62964 on 1 procs for 318 steps with 116 atoms 35.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.81222951 -2232.81307864 -2232.81307864 Force two-norm initial, final = 2.02082 0.000224324 Force max component initial, final = 1.52001 9.23844e-05 Final line search alpha, max atom move = 1 9.23844e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0444 | 1.0444 | 1.0444 | 0.0 | 64.09 Neigh | 0.38346 | 0.38346 | 0.38346 | 0.0 | 23.53 Comm | 0.09277 | 0.09277 | 0.09277 | 0.0 | 5.69 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.02 Other | | 0.1086 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15581 -2232.6937 -2232.6937 213.44005 -183.68239 303.93582 520.06673 -2232.6937 0 15600 -2232.6945 -2232.6945 9.4264088 18.700393 36.914637 -27.335804 -2232.6945 0 15700 -2232.6947 -2232.6947 2.7221212 -4.1978794 -2.0710271 14.43527 -2232.6947 0 15800 -2232.6947 -2232.6947 -0.82362411 1.0768947 -2.4177937 -1.1299733 -2232.6947 0 15900 -2232.6947 -2232.6947 0.4604519 0.21467007 0.39263367 0.77405194 -2232.6947 0 16000 -2232.6947 -2232.6947 -0.091235938 -0.0093870576 0.084928355 -0.34924911 -2232.6947 0 16092 -2232.6947 -2232.6947 0.12154708 0.17703312 0.10761745 0.079990667 -2232.6947 0 Loop time of 2.08132 on 1 procs for 511 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.69371721 -2232.6946667 -2232.6946667 Force two-norm initial, final = 2.10164 0.00082194 Force max component initial, final = 1.71282 0.000583091 Final line search alpha, max atom move = 1 0.000583091 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4023 | 1.4023 | 1.4023 | 0.0 | 67.37 Neigh | 0.47687 | 0.47687 | 0.47687 | 0.0 | 22.91 Comm | 0.068169 | 0.068169 | 0.068169 | 0.0 | 3.28 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.03 Other | | 0.1333 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 Neighbor list builds = 212 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16092 -2232.5726 -2232.5726 185.01465 -228.46253 296.35831 487.14819 -2232.5726 0 16100 -2232.5733 -2232.5733 20.037491 27.490964 1.4053869 31.216122 -2232.5733 0 16200 -2232.5735 -2232.5735 19.139744 9.3693865 18.624718 29.425129 -2232.5735 0 16300 -2232.5736 -2232.5736 0.17664088 -0.61084763 0.01049362 1.1302766 -2232.5736 0 16400 -2232.5736 -2232.5736 -0.22762215 0.18022764 -0.2126893 -0.65040481 -2232.5736 0 16500 -2232.5736 -2232.5736 -0.019129915 -0.0044200256 -0.017751099 -0.03521862 -2232.5736 0 16600 -2232.5736 -2232.5736 -0.057996014 -0.0046876724 -0.062686452 -0.10661392 -2232.5736 0 16700 -2232.5736 -2232.5736 -0.018873944 0.0076402178 -0.022584731 -0.041677319 -2232.5736 0 16800 -2232.5736 -2232.5736 0.00021634302 0.00092856167 0.000570147 -0.00084967962 -2232.5736 0 16854 -2232.5736 -2232.5736 0.0020099948 -0.0041027798 -0.005655807 0.015788571 -2232.5736 0 Loop time of 2.81626 on 1 procs for 762 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.57262445 -2232.57356121 -2232.57356121 Force two-norm initial, final = 2.05216 5.71732e-05 Force max component initial, final = 1.60446 5.20005e-05 Final line search alpha, max atom move = 1 5.20005e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1199 | 2.1199 | 2.1199 | 0.0 | 75.27 Neigh | 0.28621 | 0.28621 | 0.28621 | 0.0 | 10.16 Comm | 0.12628 | 0.12628 | 0.12628 | 0.0 | 4.48 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.03 Other | | 0.2829 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 Neighbor list builds = 166 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16854 -2232.4494 -2232.4494 188.29199 -221.17932 290.09591 495.95939 -2232.4494 0 16900 -2232.4503 -2232.4503 -34.351267 16.577724 -65.620338 -54.011186 -2232.4503 0 17000 -2232.4504 -2232.4504 -0.542985 1.8446411 -2.2844918 -1.1891043 -2232.4504 0 17100 -2232.4504 -2232.4504 -1.1243946 -0.51511467 -2.5530005 -0.30506852 -2232.4504 0 17200 -2232.4504 -2232.4504 -0.092584849 0.14030239 -0.25901472 -0.15904222 -2232.4504 0 17300 -2232.4504 -2232.4504 0.086520268 -0.1445325 0.0224873 0.381606 -2232.4504 0 17400 -2232.4504 -2232.4504 0.026157035 0.11613026 -0.072049166 0.034390012 -2232.4504 0 17500 -2232.4504 -2232.4504 0.0159953 -0.005355054 -0.027569738 0.080910692 -2232.4504 0 17600 -2232.4504 -2232.4504 0.066203263 0.045627288 0.0819986 0.070983901 -2232.4504 0 17698 -2232.4504 -2232.4504 1.7596726e-05 -0.00014610605 -8.8505718e-06 0.0002077468 -2232.4504 0 Loop time of 3.31554 on 1 procs for 844 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.44943658 -2232.45040143 -2232.45040143 Force two-norm initial, final = 2.05772 1.00971e-06 Force max component initial, final = 1.63354 6.84249e-07 Final line search alpha, max atom move = 1 6.84249e-07 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5969 | 2.5969 | 2.5969 | 0.0 | 78.33 Neigh | 0.35331 | 0.35331 | 0.35331 | 0.0 | 10.66 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 3.39 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.014851 | 0.014851 | 0.014851 | 0.0 | 0.45 Other | | 0.2379 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 Neighbor list builds = 186 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17698 -2232.325 -2232.325 212.57323 -191.82706 314.12525 515.42148 -2232.325 0 17700 -2232.325 -2232.325 -21.10199 24.731578 -6.5206805 -81.516868 -2232.325 0 17800 -2232.3259 -2232.3259 3.285204 6.5451888 0.19002032 3.1204028 -2232.3259 0 17900 -2232.326 -2232.326 0.019208139 0.51540956 -0.31967082 -0.13811432 -2232.326 0 18000 -2232.326 -2232.326 0.1931308 -0.073456501 0.48695649 0.1658924 -2232.326 0 18100 -2232.326 -2232.326 -0.46273076 -0.46586176 -0.95960178 0.037271264 -2232.326 0 18200 -2232.326 -2232.326 0.051352016 0.053579637 0.039992199 0.060484213 -2232.326 0 18211 -2232.326 -2232.326 -0.015258273 0.0096430864 -0.01165439 -0.043763517 -2232.326 0 Loop time of 1.81465 on 1 procs for 513 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.3249517 -2232.32596311 -2232.32596311 Force two-norm initial, final = 2.11626 0.000224833 Force max component initial, final = 1.6977 0.000144148 Final line search alpha, max atom move = 1 0.000144148 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3197 | 1.3197 | 1.3197 | 0.0 | 72.73 Neigh | 0.23511 | 0.23511 | 0.23511 | 0.0 | 12.96 Comm | 0.13582 | 0.13582 | 0.13582 | 0.0 | 7.48 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.03 Other | | 0.1233 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 Neighbor list builds = 154 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18211 -2232.1998 -2232.1998 192.00297 -206.2699 276.41954 505.85927 -2232.1998 0 18300 -2232.2008 -2232.2008 5.6812504 5.5046377 3.6391608 7.8999526 -2232.2008 0 18400 -2232.2009 -2232.2009 -0.1062782 -0.76752112 -0.25732384 0.70601036 -2232.2009 0 18500 -2232.2009 -2232.2009 -0.43736583 -1.5722179 0.86121601 -0.60109562 -2232.2009 0 18600 -2232.2009 -2232.2009 0.83376482 2.616404 0.94365413 -1.0587637 -2232.2009 0 18700 -2232.2009 -2232.2009 -0.16896988 -0.14482456 -0.12673222 -0.23535286 -2232.2009 0 18800 -2232.2009 -2232.2009 -0.21205282 -0.018778649 -0.2495332 -0.36784661 -2232.2009 0 18861 -2232.2009 -2232.2009 0.069167906 0.10243607 0.005487584 0.099580066 -2232.2009 0 Loop time of 2.62373 on 1 procs for 650 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.19983081 -2232.20086422 -2232.20086422 Force two-norm initial, final = 2.04783 0.000808882 Force max component initial, final = 1.66627 0.000337442 Final line search alpha, max atom move = 1 0.000337442 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7945 | 1.7945 | 1.7945 | 0.0 | 68.40 Neigh | 0.57814 | 0.57814 | 0.57814 | 0.0 | 22.04 Comm | 0.080393 | 0.080393 | 0.080393 | 0.0 | 3.06 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.03 Other | | 0.1697 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 230 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18861 -2232.0748 -2232.0748 192.45201 -198.68631 268.95754 507.08478 -2232.0748 0 18900 -2232.0757 -2232.0757 -6.9722296 -12.255572 -5.9384604 -2.7226561 -2232.0757 0 19000 -2232.0758 -2232.0758 -0.080057258 1.2798335 -1.6342797 0.11427449 -2232.0758 0 19100 -2232.0758 -2232.0758 0.11638366 -0.064558333 -0.044092491 0.45780182 -2232.0758 0 19200 -2232.0758 -2232.0758 0.09396728 0.10224648 -0.0091583001 0.18881366 -2232.0758 0 19300 -2232.0758 -2232.0758 -0.037332302 -0.071016675 -0.028806374 -0.012173856 -2232.0758 0 19356 -2232.0758 -2232.0758 -0.062370749 -0.08899153 0.0023593788 -0.1004801 -2232.0758 0 Loop time of 2.08989 on 1 procs for 495 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.07481578 -2232.07581299 -2232.07581299 Force two-norm initial, final = 2.0323 0.000451986 Force max component initial, final = 1.67038 0.000330987 Final line search alpha, max atom move = 1 0.000330987 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4799 | 1.4799 | 1.4799 | 0.0 | 70.81 Neigh | 0.33593 | 0.33593 | 0.33593 | 0.0 | 16.07 Comm | 0.049055 | 0.049055 | 0.049055 | 0.0 | 2.35 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.03 Other | | 0.2242 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 Neighbor list builds = 150 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19356 -2231.9501 -2231.9501 235.93918 -167.78116 263.9826 611.61609 -2231.9501 0 19400 -2231.9512 -2231.9512 7.4774186 7.2191974 13.74095 1.4721089 -2231.9512 0 19500 -2231.9512 -2231.9512 -1.501765 -2.835251 -0.58463349 -1.0854105 -2231.9512 0 19600 -2231.9512 -2231.9512 -0.52363069 -0.16045151 2.1486157 -3.5590563 -2231.9512 0 19700 -2231.9512 -2231.9512 0.08304706 -0.33032052 -0.34286416 0.92232586 -2231.9512 0 19800 -2231.9512 -2231.9512 -0.014067745 0.074246523 0.10841977 -0.22486953 -2231.9512 0 19868 -2231.9512 -2231.9512 0.030452746 0.089550566 0.0021902449 -0.00038257262 -2231.9512 0 Loop time of 1.75049 on 1 procs for 512 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 = -2231.95012403 -2231.95122832 -2231.95122832 Force two-norm initial, final = 2.29146 0.000379013 Force max component initial, final = 2.01479 0.000295018 Final line search alpha, max atom move = 1 0.000295018 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0809 | 1.0809 | 1.0809 | 0.0 | 61.75 Neigh | 0.36807 | 0.36807 | 0.36807 | 0.0 | 21.03 Comm | 0.11128 | 0.11128 | 0.11128 | 0.0 | 6.36 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.03 Other | | 0.1895 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 Neighbor list builds = 220 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19868 -2231.8267 -2231.8267 190.90651 -183.85935 253.63311 502.94577 -2231.8267 0 19900 -2231.8276 -2231.8276 -63.029738 -160.51514 55.291673 -83.865744 -2231.8276 0 20000 -2231.8277 -2231.8277 -10.513341 -13.222553 7.6377677 -25.955237 -2231.8277 0 20100 -2231.8277 -2231.8277 0.17947399 0.085136181 -0.26875097 0.72203677 -2231.8277 0 20200 -2231.8277 -2231.8277 -0.36994876 -0.062184223 -0.33608852 -0.71157355 -2231.8277 0 20300 -2231.8277 -2231.8277 -0.10512435 0.083005336 -0.44631039 0.047931992 -2231.8277 0 20400 -2231.8277 -2231.8277 0.026130069 0.3092778 0.057733051 -0.28862064 -2231.8277 0 20500 -2231.8277 -2231.8277 0.36822299 0.42021225 0.49730181 0.1871549 -2231.8277 0 20600 -2231.8277 -2231.8277 -0.17894739 -0.34463463 0.12160186 -0.31380942 -2231.8277 0 20700 -2231.8277 -2231.8277 -0.035726841 -0.011283938 -0.075033947 -0.020862637 -2231.8277 0 20800 -2231.8277 -2231.8277 -0.053995057 -0.091616763 0.05663031 -0.12699872 -2231.8277 0 20884 -2231.8277 -2231.8277 -0.051839525 -0.022922873 -0.041188167 -0.091407535 -2231.8277 0 Loop time of 4.20744 on 1 procs for 1016 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.82667644 -2231.82765249 -2231.82765249 Force two-norm initial, final = 1.98364 0.000373469 Force max component initial, final = 1.65688 0.000301126 Final line search alpha, max atom move = 1 0.000301126 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3292 | 3.3292 | 3.3292 | 0.0 | 79.13 Neigh | 0.3154 | 0.3154 | 0.3154 | 0.0 | 7.50 Comm | 0.11643 | 0.11643 | 0.11643 | 0.0 | 2.77 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.03 Other | | 0.4449 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 Neighbor list builds = 154 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20884 -2231.7044 -2231.7044 189.15282 -176.76257 245.74211 498.47891 -2231.7044 0 20900 -2231.7051 -2231.7051 19.441194 -27.134512 50.423083 35.03501 -2231.7051 0 21000 -2231.7053 -2231.7053 -5.6888846 11.162954 -9.9816252 -18.247983 -2231.7053 0 21100 -2231.7053 -2231.7053 0.30030437 0.56890238 0.087974529 0.24403621 -2231.7053 0 21200 -2231.7053 -2231.7053 -0.16216424 -0.28305674 -0.097352123 -0.10608386 -2231.7053 0 21300 -2231.7053 -2231.7053 -0.0017186254 -0.0031654587 -0.00094298316 -0.0010474342 -2231.7053 0 21308 -2231.7053 -2231.7053 -0.0032576417 -0.0091304117 -6.7056731e-05 -0.00057545663 -2231.7053 0 Loop time of 2.09792 on 1 procs for 424 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.70435291 -2231.70531066 -2231.70531066 Force two-norm initial, final = 1.95284 3.03509e-05 Force max component initial, final = 1.64222 3.00816e-05 Final line search alpha, max atom move = 1 3.00816e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3923 | 1.3923 | 1.3923 | 0.0 | 66.36 Neigh | 0.39199 | 0.39199 | 0.39199 | 0.0 | 18.68 Comm | 0.092676 | 0.092676 | 0.092676 | 0.0 | 4.42 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.03 Other | | 0.2203 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 196 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21308 -2231.5837 -2231.5837 186.87381 -169.60723 237.75515 492.4735 -2231.5837 0 21400 -2231.5846 -2231.5846 -37.794743 -89.760572 -22.922738 -0.70091743 -2231.5846 0 21500 -2231.5846 -2231.5846 4.7344246 3.6288464 9.9067715 0.66765592 -2231.5846 0 21600 -2231.5846 -2231.5846 -0.064373882 -0.068397615 -0.071357939 -0.053366093 -2231.5846 0 21633 -2231.5846 -2231.5846 0.039026953 0.098896555 0.056324949 -0.038140645 -2231.5846 0 Loop time of 1.55028 on 1 procs for 325 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.58368666 -2231.58461807 -2231.58461807 Force two-norm initial, final = 1.91759 0.000459786 Force max component initial, final = 1.6225 0.000325842 Final line search alpha, max atom move = 1 0.000325842 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78516 | 0.78516 | 0.78516 | 0.0 | 50.65 Neigh | 0.52639 | 0.52639 | 0.52639 | 0.0 | 33.95 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 7.35 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.02 Other | | 0.1244 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 214 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21633 -2231.4651 -2231.4651 183.98676 -162.4344 229.63502 484.75965 -2231.4651 0 21700 -2231.4659 -2231.4659 2.7753371 0.5524699 5.1305745 2.642967 -2231.4659 0 21800 -2231.466 -2231.466 -1.2665675 -0.70480198 -2.922292 -0.17260864 -2231.466 0 21900 -2231.466 -2231.466 -0.268 -0.39701015 -0.026183004 -0.38080684 -2231.466 0 22000 -2231.466 -2231.466 -0.60633576 -1.0988589 0.21214976 -0.93229819 -2231.466 0 22019 -2231.466 -2231.466 -0.14163009 -0.1158046 -0.20541219 -0.10367348 -2231.466 0 Loop time of 1.64595 on 1 procs for 386 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.46505496 -2231.46595612 -2231.46595612 Force two-norm initial, final = 1.8774 0.000888347 Force max component initial, final = 1.59714 0.000676788 Final line search alpha, max atom move = 1 0.000676788 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.124 | 1.124 | 1.124 | 0.0 | 68.29 Neigh | 0.27794 | 0.27794 | 0.27794 | 0.0 | 16.89 Comm | 0.068528 | 0.068528 | 0.068528 | 0.0 | 4.16 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.03 Other | | 0.175 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22019 -2231.3488 -2231.3488 180.31739 -155.65901 221.06399 475.54719 -2231.3488 0 22100 -2231.3497 -2231.3497 -3.3615943 -6.078262 -4.1878788 0.1813579 -2231.3497 0 22200 -2231.3497 -2231.3497 0.78715363 0.97149195 0.86760094 0.522368 -2231.3497 0 22300 -2231.3497 -2231.3497 -0.054709712 0.085023108 -0.065427134 -0.18372511 -2231.3497 0 22400 -2231.3497 -2231.3497 -0.33143071 -0.52587235 0.34252716 -0.81094692 -2231.3497 0 22500 -2231.3497 -2231.3497 -0.013095636 0.0032106291 -0.045995946 0.0034984081 -2231.3497 0 22600 -2231.3497 -2231.3497 -0.0011091932 -0.0080605112 0.0050022844 -0.00026935281 -2231.3497 0 22700 -2231.3497 -2231.3497 -0.00084015377 0.0024823316 -0.0045692593 -0.00043353357 -2231.3497 0 22711 -2231.3497 -2231.3497 0.008294085 0.01365303 0.0081591294 0.0030700959 -2231.3497 0 Loop time of 2.78199 on 1 procs for 692 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.34881001 -2231.34967429 -2231.34967429 Force two-norm initial, final = 1.83273 5.50776e-05 Force max component initial, final = 1.56684 4.49867e-05 Final line search alpha, max atom move = 1 4.49867e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0606 | 2.0606 | 2.0606 | 0.0 | 74.07 Neigh | 0.38568 | 0.38568 | 0.38568 | 0.0 | 13.86 Comm | 0.11394 | 0.11394 | 0.11394 | 0.0 | 4.10 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.03 Other | | 0.2208 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 180 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22711 -2231.2354 -2231.2354 198.3314 -140.32759 256.83741 478.48437 -2231.2354 0 22800 -2231.2362 -2231.2362 2.6219064 5.46741 0.28115926 2.1171499 -2231.2362 0 22900 -2231.2362 -2231.2362 0.54195986 -0.16817486 1.91863 -0.12457554 -2231.2362 0 23000 -2231.2362 -2231.2362 -0.73620373 -1.2025603 -0.69048781 -0.31556309 -2231.2362 0 23100 -2231.2362 -2231.2362 -0.099560078 0.47660091 -0.55374165 -0.2215395 -2231.2362 0 23200 -2231.2362 -2231.2362 0.01438758 0.47351778 -0.21371093 -0.21664411 -2231.2362 0 23300 -2231.2362 -2231.2362 0.018478459 0.039315146 -0.0080778468 0.024198078 -2231.2362 0 23400 -2231.2362 -2231.2362 -0.00046062773 -0.0017988495 0.0004158878 1.0785379e-06 -2231.2362 0 23500 -2231.2362 -2231.2362 -1.588717e-06 -6.4926675e-05 6.1240049e-05 -1.0795248e-06 -2231.2362 0 23563 -2231.2362 -2231.2362 -4.6568e-08 -3.184197e-07 3.1663645e-07 -1.3792075e-07 -2231.2362 0 Loop time of 2.69586 on 1 procs for 852 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 = -2231.23537391 -2231.23622493 -2231.23622493 Force two-norm initial, final = 1.87681 2.20748e-09 Force max component initial, final = 1.57657 1.04923e-09 Final line search alpha, max atom move = 1 1.04923e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0214 | 2.0214 | 2.0214 | 0.0 | 74.98 Neigh | 0.27385 | 0.27385 | 0.27385 | 0.0 | 10.16 Comm | 0.11586 | 0.11586 | 0.11586 | 0.0 | 4.30 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.04 Other | | 0.2835 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 162 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23563 -2231.125 -2231.125 171.88343 -141.74011 204.10929 453.28112 -2231.125 0 23600 -2231.1257 -2231.1257 -3.4325369 -3.6312127 7.8990086 -14.565407 -2231.1257 0 23700 -2231.1258 -2231.1258 -8.0544833 -2.4690234 -19.482262 -2.2121645 -2231.1258 0 23800 -2231.1258 -2231.1258 -1.3602062 -0.045245095 -2.0017287 -2.0336449 -2231.1258 0 23900 -2231.1258 -2231.1258 -0.12440137 -0.15460971 -0.087677562 -0.13091683 -2231.1258 0 24000 -2231.1258 -2231.1258 0.013106339 0.061836896 0.13769052 -0.1602084 -2231.1258 0 24100 -2231.1258 -2231.1258 0.00017369186 0.00011642438 0.0046189519 -0.0042143007 -2231.1258 0 24131 -2231.1258 -2231.1258 0.017187579 0.015249102 0.029525625 0.0067880114 -2231.1258 0 Loop time of 1.96369 on 1 procs for 568 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.1249963 -2231.12577863 -2231.12577863 Force two-norm initial, final = 1.73238 0.000113908 Force max component initial, final = 1.49359 9.72909e-05 Final line search alpha, max atom move = 1 9.72909e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3705 | 1.3705 | 1.3705 | 0.0 | 69.79 Neigh | 0.26412 | 0.26412 | 0.26412 | 0.0 | 13.45 Comm | 0.11278 | 0.11278 | 0.11278 | 0.0 | 5.74 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.016245 | 0.016245 | 0.016245 | 0.0 | 0.83 Other | | 0.1999 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 150 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24131 -2231.0179 -2231.0179 167.0038 -134.97758 195.56326 440.42572 -2231.0179 0 24200 -2231.0186 -2231.0186 1.4628914 -0.063399965 1.4107435 3.0413305 -2231.0186 0 24300 -2231.0186 -2231.0186 -0.4632983 -5.387976 2.8755576 1.1225235 -2231.0186 0 24400 -2231.0186 -2231.0186 -1.0089194 -2.0313119 -0.74795527 -0.2474911 -2231.0186 0 24500 -2231.0186 -2231.0186 -0.064047362 -0.024601484 -0.071864589 -0.095676013 -2231.0186 0 24600 -2231.0186 -2231.0186 -0.0029245171 -0.0046466767 0.0012050949 -0.0053319695 -2231.0186 0 24700 -2231.0186 -2231.0186 -0.00020945689 0.0024349091 -0.002373889 -0.00068939072 -2231.0186 0 24793 -2231.0186 -2231.0186 0.00070432598 0.0022058979 -0.0021014785 0.0020085585 -2231.0186 0 Loop time of 2.74307 on 1 procs for 662 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.01785002 -2231.01858722 -2231.01858722 Force two-norm initial, final = 1.67732 1.74395e-05 Force max component initial, final = 1.45128 7.26915e-06 Final line search alpha, max atom move = 1 7.26915e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0381 | 2.0381 | 2.0381 | 0.0 | 74.30 Neigh | 0.30963 | 0.30963 | 0.30963 | 0.0 | 11.29 Comm | 0.16106 | 0.16106 | 0.16106 | 0.0 | 5.87 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.03 Other | | 0.2333 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 160 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24793 -2230.9143 -2230.9143 194.54293 -120.50189 232.80527 471.3254 -2230.9143 0 24800 -2230.9148 -2230.9148 -21.166943 -35.342441 11.477862 -39.636249 -2230.9148 0 24900 -2230.915 -2230.915 -2.2174342 -2.9823374 -5.8361923 2.166227 -2230.915 0 25000 -2230.915 -2230.915 -0.21541261 -1.5982925 1.0165888 -0.064534142 -2230.915 0 25100 -2230.915 -2230.915 -0.20130827 -0.29940273 -0.38651892 0.081996846 -2230.915 0 25200 -2230.915 -2230.915 -0.049039425 -0.1102813 -0.062613963 0.025776992 -2230.915 0 25300 -2230.915 -2230.915 -0.055822141 -0.07243861 -0.087314134 -0.0077136788 -2230.915 0 25400 -2230.915 -2230.915 -0.040539453 -0.078349513 -0.017142519 -0.026126328 -2230.915 0 25500 -2230.915 -2230.915 -0.0093969803 -0.14736865 -0.028153955 0.14733166 -2230.915 0 25600 -2230.915 -2230.915 -0.00022399842 -0.00017587374 -0.00030030622 -0.0001958153 -2230.915 0 25700 -2230.915 -2230.915 -1.6931278e-06 -1.2066265e-05 8.8916244e-06 -1.9047423e-06 -2230.915 0 25800 -2230.915 -2230.915 -9.049265e-08 -5.9167807e-08 -2.3072332e-07 1.8413177e-08 -2230.915 0 25807 -2230.915 -2230.915 1.5356551e-08 1.8787528e-07 -1.9431613e-07 5.25105e-08 -2230.915 0 Loop time of 4.11952 on 1 procs for 1014 steps with 116 atoms 39.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.91427022 -2230.91501383 -2230.91501383 Force two-norm initial, final = 1.80241 9.15444e-10 Force max component initial, final = 1.55315 6.40341e-10 Final line search alpha, max atom move = 1 6.40341e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.283 | 3.283 | 3.283 | 0.0 | 79.69 Neigh | 0.38344 | 0.38344 | 0.38344 | 0.0 | 9.31 Comm | 0.093573 | 0.093573 | 0.093573 | 0.0 | 2.27 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.03 Other | | 0.3581 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 160 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25807 -2230.8146 -2230.8146 155.88968 -121.61489 177.96526 411.31867 -2230.8146 0 25900 -2230.8152 -2230.8152 1.7439866 2.3053533 2.2044546 0.7221518 -2230.8152 0 26000 -2230.8152 -2230.8152 1.5054699 1.7785531 7.1817085 -4.443852 -2230.8152 0 26100 -2230.8152 -2230.8152 -0.047181737 -0.32480784 -0.017201968 0.20046459 -2230.8152 0 26200 -2230.8152 -2230.8152 0.088144339 -0.4228598 0.22002638 0.46726643 -2230.8152 0 26300 -2230.8152 -2230.8152 0.01971429 0.068553709 -0.019870716 0.010459877 -2230.8152 0 26400 -2230.8152 -2230.8152 0.03682877 0.10910217 0.032072405 -0.030688266 -2230.8152 0 26415 -2230.8152 -2230.8152 -0.01654055 -0.01557051 -0.025868937 -0.0081822024 -2230.8152 0 Loop time of 2.57578 on 1 procs for 608 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.81458324 -2230.81522482 -2230.81522482 Force two-norm initial, final = 1.55681 0.000124916 Force max component initial, final = 1.35546 8.52504e-05 Final line search alpha, max atom move = 1 8.52504e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8061 | 1.8061 | 1.8061 | 0.0 | 70.12 Neigh | 0.46854 | 0.46854 | 0.46854 | 0.0 | 18.19 Comm | 0.11924 | 0.11924 | 0.11924 | 0.0 | 4.63 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.03 Other | | 0.1809 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 202 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26415 -2230.7188 -2230.7188 149.90167 -115.11927 169.22821 395.59608 -2230.7188 0 26500 -2230.7193 -2230.7193 0.54831121 -0.36849324 10.339227 -8.3258005 -2230.7193 0 26600 -2230.7193 -2230.7193 3.7427213 0.41419948 6.0160701 4.7978943 -2230.7193 0 26700 -2230.7193 -2230.7193 0.044242434 0.24273516 -0.060239274 -0.04976858 -2230.7193 0 26800 -2230.7193 -2230.7193 0.007009885 0.0082962159 0.03544949 -0.022716051 -2230.7193 0 26900 -2230.7193 -2230.7193 0.024286548 0.017858013 0.026792685 0.028208945 -2230.7193 0 27000 -2230.7193 -2230.7193 2.032899e-05 3.570307e-05 -0.00020865064 0.00023393453 -2230.7193 0 27100 -2230.7193 -2230.7193 3.3454579e-08 1.806515e-07 -1.8765937e-07 1.0737161e-07 -2230.7193 0 27184 -2230.7193 -2230.7193 -1.8369552e-08 3.4870776e-09 -1.6649317e-08 -4.1946417e-08 -2230.7193 0 Loop time of 3.05354 on 1 procs for 769 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.71875221 -2230.7193448 -2230.7193448 Force two-norm initial, final = 1.49336 1.62739e-10 Force max component initial, final = 1.30369 1.38234e-10 Final line search alpha, max atom move = 1 1.38234e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2613 | 2.2613 | 2.2613 | 0.0 | 74.06 Neigh | 0.36664 | 0.36664 | 0.36664 | 0.0 | 12.01 Comm | 0.10416 | 0.10416 | 0.10416 | 0.0 | 3.41 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.03 Other | | 0.3204 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 168 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27184 -2230.627 -2230.627 143.65083 -108.6663 160.5179 379.10087 -2230.627 0 27200 -2230.6274 -2230.6274 6.4629945 15.008729 11.251491 -6.8712365 -2230.6274 0 27300 -2230.6275 -2230.6275 19.44548 39.892585 25.784746 -7.3408924 -2230.6275 0 27400 -2230.6276 -2230.6276 0.52681864 0.89528251 0.1970706 0.48810281 -2230.6276 0 27500 -2230.6276 -2230.6276 0.69025845 1.7960223 2.5527644 -2.2780114 -2230.6276 0 27594 -2230.6276 -2230.6276 0.02377809 0.036721352 0.017125013 0.017487906 -2230.6276 0 Loop time of 1.54572 on 1 procs for 410 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.62700812 -2230.62755174 -2230.62755174 Force two-norm initial, final = 1.42768 0.00025903 Force max component initial, final = 1.24936 0.000121023 Final line search alpha, max atom move = 1 0.000121023 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0683 | 1.0683 | 1.0683 | 0.0 | 69.11 Neigh | 0.33711 | 0.33711 | 0.33711 | 0.0 | 21.81 Comm | 0.031716 | 0.031716 | 0.031716 | 0.0 | 2.05 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.03 Other | | 0.108 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 188 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27594 -2230.5395 -2230.5395 137.13952 -102.2638 151.78282 361.89955 -2230.5395 0 27600 -2230.5398 -2230.5398 -56.978105 -252.19689 22.207658 59.054921 -2230.5398 0 27700 -2230.54 -2230.54 8.6258248 26.053694 -3.9559663 3.7797464 -2230.54 0 27800 -2230.54 -2230.54 -0.72066782 -3.1773695 0.1864329 0.82893317 -2230.54 0 27900 -2230.54 -2230.54 -0.17578784 0.55267421 -0.47789865 -0.60213909 -2230.54 0 28000 -2230.54 -2230.54 0.048088894 0.31325056 -0.16046468 -0.0085192006 -2230.54 0 28100 -2230.54 -2230.54 0.034236138 0.086082295 -0.02544063 0.042066748 -2230.54 0 28200 -2230.54 -2230.54 0.038517431 0.025900809 0.081082846 0.0085686378 -2230.54 0 28269 -2230.54 -2230.54 -0.0092870047 -0.010304887 -0.011047464 -0.0065086634 -2230.54 0 Loop time of 2.44539 on 1 procs for 675 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.53951045 -2230.540006 -2230.540006 Force two-norm initial, final = 1.35993 8.68644e-05 Force max component initial, final = 1.19271 3.64097e-05 Final line search alpha, max atom move = 1 3.64097e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7891 | 1.7891 | 1.7891 | 0.0 | 73.16 Neigh | 0.36291 | 0.36291 | 0.36291 | 0.0 | 14.84 Comm | 0.12348 | 0.12348 | 0.12348 | 0.0 | 5.05 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.03 Other | | 0.1689 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 172 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28269 -2230.4564 -2230.4564 130.32627 -96.011152 142.98953 344.00043 -2230.4564 0 28300 -2230.4568 -2230.4568 -11.30547 -31.827055 1.7489135 -3.8382696 -2230.4568 0 28400 -2230.4568 -2230.4568 -3.8287115 9.3854776 -26.177219 5.305607 -2230.4568 0 28500 -2230.4569 -2230.4569 0.13201988 1.5845948 3.882724 -5.0712591 -2230.4569 0 28600 -2230.4569 -2230.4569 -0.21974572 -0.57179799 -0.26859062 0.18115144 -2230.4569 0 28700 -2230.4569 -2230.4569 -0.15355119 0.011537545 -0.23032377 -0.24186734 -2230.4569 0 28800 -2230.4569 -2230.4569 0.08876446 0.59929963 -0.41357272 0.080566467 -2230.4569 0 28900 -2230.4569 -2230.4569 -0.098559899 -0.013225939 0.14170176 -0.42415552 -2230.4569 0 29000 -2230.4569 -2230.4569 -0.067429786 -0.34646231 0.11800902 0.026163928 -2230.4569 0 29100 -2230.4569 -2230.4569 0.059425234 0.030523217 0.09241734 0.055335144 -2230.4569 0 29200 -2230.4569 -2230.4569 -2.5988785e-06 2.4091007e-05 7.9165632e-06 -3.9804206e-05 -2230.4569 0 29300 -2230.4569 -2230.4569 -2.8496633e-06 4.5091983e-06 -1.9086793e-05 6.0286048e-06 -2230.4569 0 29321 -2230.4569 -2230.4569 9.8189664e-07 1.3163404e-05 -5.7144044e-06 -4.5033095e-06 -2230.4569 0 Loop time of 4.32541 on 1 procs for 1052 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.45640503 -2230.45685163 -2230.45685163 Force two-norm initial, final = 1.29015 4.98167e-08 Force max component initial, final = 1.13375 4.33851e-08 Final line search alpha, max atom move = 1 4.33851e-08 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3123 | 3.3123 | 3.3123 | 0.0 | 76.58 Neigh | 0.50628 | 0.50628 | 0.50628 | 0.0 | 11.70 Comm | 0.13209 | 0.13209 | 0.13209 | 0.0 | 3.05 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.03 Other | | 0.3732 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 238 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29321 -2230.3778 -2230.3778 123.33769 -89.767265 134.23319 325.54715 -2230.3778 0 29400 -2230.3782 -2230.3782 -6.8344126 -18.217057 -17.044667 14.758486 -2230.3782 0 29500 -2230.3782 -2230.3782 -0.65715667 0.23635752 -0.82308734 -1.3847402 -2230.3782 0 29600 -2230.3782 -2230.3782 -1.8496531 -0.67013034 -3.3007126 -1.5781163 -2230.3782 0 29700 -2230.3782 -2230.3782 -0.06802362 -0.052785152 -0.076867533 -0.074418174 -2230.3782 0 29714 -2230.3782 -2230.3782 0.012481609 -0.025682625 -0.075179118 0.13830657 -2230.3782 0 Loop time of 1.66837 on 1 procs for 393 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.37781809 -2230.37821784 -2230.37821784 Force two-norm initial, final = 1.21876 0.000554546 Force max component initial, final = 1.07296 0.000455837 Final line search alpha, max atom move = 1 0.000455837 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0488 | 1.0488 | 1.0488 | 0.0 | 62.87 Neigh | 0.43783 | 0.43783 | 0.43783 | 0.0 | 26.24 Comm | 0.048623 | 0.048623 | 0.048623 | 0.0 | 2.91 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.03 Other | | 0.1325 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 154 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29714 -2230.3039 -2230.3039 116.15509 -83.620929 125.39137 306.69484 -2230.3039 0 29800 -2230.3042 -2230.3042 -7.2298976 -4.1835844 0.69678842 -18.202897 -2230.3042 0 29900 -2230.3042 -2230.3042 0.40907465 0.3906961 0.1071404 0.72938745 -2230.3042 0 30000 -2230.3042 -2230.3042 -0.052470171 -0.074129957 -0.054668539 -0.028612017 -2230.3042 0 30100 -2230.3042 -2230.3042 0.025369888 0.02790085 0.075307193 -0.027098378 -2230.3042 0 30200 -2230.3042 -2230.3042 0.00016721528 -0.00072926253 -0.012969075 0.014199983 -2230.3042 0 30300 -2230.3042 -2230.3042 -0.00020107287 0.021469332 -0.0039060084 -0.018166542 -2230.3042 0 30400 -2230.3042 -2230.3042 0.0025323718 0.002221073 -0.0030493563 0.0084253987 -2230.3042 0 30408 -2230.3042 -2230.3042 1.7875849e-05 0.0030077717 -0.0011910426 -0.0017631016 -2230.3042 0 Loop time of 2.14407 on 1 procs for 694 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.30386589 -2230.3042202 -2230.3042202 Force two-norm initial, final = 1.14615 2.17943e-05 Force max component initial, final = 1.01085 9.91374e-06 Final line search alpha, max atom move = 1 9.91374e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5522 | 1.5522 | 1.5522 | 0.0 | 72.39 Neigh | 0.33724 | 0.33724 | 0.33724 | 0.0 | 15.73 Comm | 0.087778 | 0.087778 | 0.087778 | 0.0 | 4.09 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.04 Other | | 0.1658 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 170 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30408 -2230.2347 -2230.2347 108.77061 -77.478261 116.70337 287.0867 -2230.2347 0 30500 -2230.235 -2230.235 1.0354266 -0.85150206 1.4820832 2.4756987 -2230.235 0 30600 -2230.235 -2230.235 -0.22124243 -6.5301263 -0.95865404 6.8250531 -2230.235 0 30700 -2230.235 -2230.235 0.33027296 -0.14639202 -0.16144965 1.2986606 -2230.235 0 30800 -2230.235 -2230.235 0.01728972 0.0029993512 0.02850499 0.020364819 -2230.235 0 30900 -2230.235 -2230.235 0.00019645594 -0.0010075264 0.0017977663 -0.00020087202 -2230.235 0 31000 -2230.235 -2230.235 -2.8750381e-05 0.00086257865 -0.00015156416 -0.00079726562 -2230.235 0 31016 -2230.235 -2230.235 -0.00061781217 -0.00070395216 -0.001305335 0.00015585068 -2230.235 0 Loop time of 2.56768 on 1 procs for 608 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.23465126 -2230.23496176 -2230.23496176 Force two-norm initial, final = 1.07146 5.32147e-06 Force max component initial, final = 0.946242 4.30248e-06 Final line search alpha, max atom move = 1 4.30248e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7904 | 1.7904 | 1.7904 | 0.0 | 69.73 Neigh | 0.36544 | 0.36544 | 0.36544 | 0.0 | 14.23 Comm | 0.084627 | 0.084627 | 0.084627 | 0.0 | 3.30 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.03 Other | | 0.3263 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31016 -2230.1703 -2230.1703 90.262276 -101.99397 107.33511 265.44568 -2230.1703 0 31100 -2230.1706 -2230.1706 6.3019971 5.3932035 12.449473 1.0633146 -2230.1706 0 31200 -2230.1706 -2230.1706 -0.067374533 0.076052962 0.046846284 -0.32502284 -2230.1706 0 31300 -2230.1706 -2230.1706 -0.054823823 -0.083279426 -0.013528961 -0.067663083 -2230.1706 0 31400 -2230.1706 -2230.1706 0.0050344431 0.084809955 -0.077255797 0.0075491707 -2230.1706 0 31500 -2230.1706 -2230.1706 -0.00033271177 0.0012572187 -0.0013543625 -0.00090099152 -2230.1706 0 31600 -2230.1706 -2230.1706 -1.0267937e-07 2.7805985e-07 1.8131794e-07 -7.6741589e-07 -2230.1706 0 31638 -2230.1706 -2230.1706 3.7593906e-07 -4.0086715e-07 1.8043355e-06 -2.7565117e-07 -2230.1706 0 Loop time of 2.0806 on 1 procs for 622 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.17029526 -2230.17056147 -2230.17056147 Force two-norm initial, final = 1.01854 6.1812e-09 Force max component initial, final = 0.874932 5.94732e-09 Final line search alpha, max atom move = 1 5.94732e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6335 | 1.6335 | 1.6335 | 0.0 | 78.51 Neigh | 0.18434 | 0.18434 | 0.18434 | 0.0 | 8.86 Comm | 0.086246 | 0.086246 | 0.086246 | 0.0 | 4.15 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.03 Other | | 0.1757 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31638 -2230.111 -2230.111 93.4737 -65.691513 99.206234 246.90638 -2230.111 0 31700 -2230.1112 -2230.1112 -2.0543834 11.082222 -12.365832 -4.8795393 -2230.1112 0 31800 -2230.1112 -2230.1112 0.090585992 2.3259897 -3.3300831 1.2758513 -2230.1112 0 31900 -2230.1112 -2230.1112 -0.10853533 0.0058713737 -0.16298081 -0.16849657 -2230.1112 0 32000 -2230.1112 -2230.1112 -0.12629864 -0.30617493 -0.045943428 -0.026777551 -2230.1112 0 32046 -2230.1112 -2230.1112 0.0085541586 0.041699235 0.025500366 -0.041537125 -2230.1112 0 Loop time of 1.51152 on 1 procs for 408 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.11097923 -2230.11121756 -2230.11121756 Force two-norm initial, final = 0.919405 0.000365578 Force max component initial, final = 0.813839 0.00013745 Final line search alpha, max atom move = 1 0.00013745 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0272 | 1.0272 | 1.0272 | 0.0 | 67.96 Neigh | 0.33646 | 0.33646 | 0.33646 | 0.0 | 22.26 Comm | 0.042357 | 0.042357 | 0.042357 | 0.0 | 2.80 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.03 Other | | 0.1049 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 158 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32046 -2230.057 -2230.057 85.495084 -60.004472 90.426508 226.06322 -2230.057 0 32100 -2230.0571 -2230.0571 -3.5846443 -15.596738 15.065572 -10.222767 -2230.0571 0 32200 -2230.0571 -2230.0571 0.75417951 0.38344852 0.72170127 1.1573887 -2230.0571 0 32300 -2230.0571 -2230.0571 -0.020086471 0.054493618 1.0016545 -1.1164075 -2230.0571 0 32400 -2230.0571 -2230.0571 -0.21647318 -0.25717717 -0.20461675 -0.18762562 -2230.0571 0 32500 -2230.0571 -2230.0571 0.0044580437 0.00076077931 0.0043609948 0.0082523571 -2230.0571 0 32600 -2230.0571 -2230.0571 0.00046020975 0.00070341899 0.0003523065 0.00032490377 -2230.0571 0 32700 -2230.0571 -2230.0571 0.0021838908 0.0033156766 0.0020386996 0.0011972964 -2230.0571 0 32792 -2230.0571 -2230.0571 2.5647773e-05 5.1525942e-05 4.8261116e-05 -2.2843738e-05 -2230.0571 0 Loop time of 2.36906 on 1 procs for 746 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.0569576 -2230.05714997 -2230.05714997 Force two-norm initial, final = 0.841231 9.73512e-07 Force max component initial, final = 0.745154 1.85206e-07 Final line search alpha, max atom move = 1 1.85206e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8761 | 1.8761 | 1.8761 | 0.0 | 79.19 Neigh | 0.19208 | 0.19208 | 0.19208 | 0.0 | 8.11 Comm | 0.10694 | 0.10694 | 0.10694 | 0.0 | 4.51 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.03 Other | | 0.193 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32792 -2230.008 -2230.008 77.584798 -54.130907 81.686686 205.19861 -2230.008 0 32800 -2230.0081 -2230.0081 -10.803732 -12.253523 -5.778884 -14.378788 -2230.0081 0 32900 -2230.0081 -2230.0081 3.7398752 2.4604111 6.5184831 2.2407312 -2230.0081 0 33000 -2230.0081 -2230.0081 0.15395017 0.17973507 0.58181564 -0.29970021 -2230.0081 0 33100 -2230.0081 -2230.0081 -0.37548159 -0.82142429 -0.039920294 -0.26510019 -2230.0081 0 33200 -2230.0081 -2230.0081 -0.081380663 -0.031625304 -0.10822025 -0.10429643 -2230.0081 0 33300 -2230.0081 -2230.0081 0.000557582 0.0031940098 0.0016801161 -0.0032013799 -2230.0081 0 33400 -2230.0081 -2230.0081 0.0006537217 0.0005523862 0.00030287867 0.0011059002 -2230.0081 0 33441 -2230.0081 -2230.0081 -0.00019390884 -0.0011795614 -0.00023559803 0.00083343292 -2230.0081 0 Loop time of 1.98501 on 1 procs for 649 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.0079684 -2230.00812705 -2230.00812705 Force two-norm initial, final = 0.762881 5.17902e-06 Force max component initial, final = 0.676391 3.88824e-06 Final line search alpha, max atom move = 1 3.88824e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5488 | 1.5488 | 1.5488 | 0.0 | 78.02 Neigh | 0.21115 | 0.21115 | 0.21115 | 0.0 | 10.64 Comm | 0.073383 | 0.073383 | 0.073383 | 0.0 | 3.70 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.024229 | 0.024229 | 0.024229 | 0.0 | 1.22 Other | | 0.1273 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48401 ave 48401 max 48401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48401 Ave neighs/atom = 417.25 Neighbor list builds = 106 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33441 -2229.9641 -2229.9641 69.587048 -48.256685 72.985888 184.03194 -2229.9641 0 33500 -2229.9642 -2229.9642 -20.242981 1.115615 -20.710735 -41.133823 -2229.9642 0 33600 -2229.9642 -2229.9642 0.3547456 0.66057953 0.40293475 0.00072252085 -2229.9642 0 33700 -2229.9642 -2229.9642 0.37848961 0.33572088 0.29907567 0.50067226 -2229.9642 0 33786 -2229.9642 -2229.9642 -0.0049247128 -0.032132114 -0.016092822 0.033450798 -2229.9642 0 Loop time of 1.2121 on 1 procs for 345 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.96407601 -2229.96420365 -2229.96420365 Force two-norm initial, final = 0.683657 0.000214725 Force max component initial, final = 0.606629 0.000110264 Final line search alpha, max atom move = 1 0.000110264 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87179 | 0.87179 | 0.87179 | 0.0 | 71.92 Neigh | 0.16499 | 0.16499 | 0.16499 | 0.0 | 13.61 Comm | 0.034802 | 0.034802 | 0.034802 | 0.0 | 2.87 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.03 Other | | 0.1401 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33786 -2229.9253 -2229.9253 61.502553 -42.448594 64.284244 162.67201 -2229.9253 0 33800 -2229.9254 -2229.9254 -8.8149967 -10.747287 -9.9248002 -5.772903 -2229.9254 0 33900 -2229.9254 -2229.9254 -1.8728541 4.9181434 -21.927627 11.390921 -2229.9254 0 34000 -2229.9254 -2229.9254 0.043057268 0.020331463 -0.053156561 0.1619969 -2229.9254 0 34100 -2229.9254 -2229.9254 -0.019376154 0.022058964 0.0027698708 -0.082957296 -2229.9254 0 34200 -2229.9254 -2229.9254 -0.0011044927 -0.0033368189 -0.0011179748 0.0011413155 -2229.9254 0 34300 -2229.9254 -2229.9254 -0.00061967027 0.00018608664 -0.0035570946 0.0015119972 -2229.9254 0 34400 -2229.9254 -2229.9254 -3.5856813e-06 -1.2434544e-05 -5.7570821e-07 2.2532083e-06 -2229.9254 0 34500 -2229.9254 -2229.9254 2.596352e-08 4.0884933e-07 -5.5625029e-07 2.2529152e-07 -2229.9254 0 34600 -2229.9254 -2229.9254 2.4378512e-08 3.0027533e-08 1.9053217e-08 2.4054786e-08 -2229.9254 0 34647 -2229.9254 -2229.9254 2.3389516e-08 1.7364625e-07 -5.6725798e-09 -9.7805125e-08 -2229.9254 0 Loop time of 2.9656 on 1 procs for 861 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.92532736 -2229.92542721 -2229.92542721 Force two-norm initial, final = 0.603895 6.96337e-10 Force max component initial, final = 0.536227 5.72412e-10 Final line search alpha, max atom move = 1 5.72412e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3744 | 2.3744 | 2.3744 | 0.0 | 80.07 Neigh | 0.2005 | 0.2005 | 0.2005 | 0.0 | 6.76 Comm | 0.092815 | 0.092815 | 0.092815 | 0.0 | 3.13 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.03 Other | | 0.2967 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34647 -2229.8918 -2229.8918 53.357267 -36.609721 55.628617 141.05291 -2229.8918 0 34700 -2229.8918 -2229.8918 1.278654 -0.76793567 1.8800942 2.7238036 -2229.8918 0 34800 -2229.8918 -2229.8918 0.048929651 0.13582536 0.042453482 -0.031489885 -2229.8918 0 34900 -2229.8918 -2229.8918 -0.093368942 0.13940446 0.19083442 -0.61034571 -2229.8918 0 35000 -2229.8918 -2229.8918 0.012057276 -0.062615847 0.093358425 0.005429251 -2229.8918 0 35100 -2229.8918 -2229.8918 -0.00020712697 -0.00023736995 -0.00011835116 -0.00026565979 -2229.8918 0 35200 -2229.8918 -2229.8918 -1.9943422e-05 -2.2663129e-05 -4.7805648e-05 1.063851e-05 -2229.8918 0 35300 -2229.8918 -2229.8918 -2.6105441e-08 -4.1272196e-08 -3.0480472e-08 -6.563656e-09 -2229.8918 0 35400 -2229.8918 -2229.8918 -1.9993181e-08 1.23636e-08 -2.9155863e-08 -4.3187278e-08 -2229.8918 0 35439 -2229.8918 -2229.8918 9.5474645e-11 -1.2581095e-09 3.6818528e-09 -2.1373193e-09 -2229.8918 0 Loop time of 2.49678 on 1 procs for 792 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.8917632 -2229.8918383 -2229.8918383 Force two-norm initial, final = 0.523371 2.23078e-11 Force max component initial, final = 0.464968 1.2137e-11 Final line search alpha, max atom move = 1 1.2137e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0578 | 2.0578 | 2.0578 | 0.0 | 82.42 Neigh | 0.17796 | 0.17796 | 0.17796 | 0.0 | 7.13 Comm | 0.095446 | 0.095446 | 0.095446 | 0.0 | 3.82 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.03 Other | | 0.1646 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35439 -2229.8634 -2229.8634 45.148542 -30.83185 46.971011 119.30646 -2229.8634 0 35500 -2229.8635 -2229.8635 -0.17314121 1.2998921 -1.0548829 -0.76443282 -2229.8635 0 35600 -2229.8635 -2229.8635 0.16319573 0.054313234 -0.011222253 0.44649621 -2229.8635 0 35700 -2229.8635 -2229.8635 0.14926705 -0.0081202576 0.15460397 0.30131745 -2229.8635 0 35800 -2229.8635 -2229.8635 -0.39946395 -0.64069116 0.17634347 -0.73404417 -2229.8635 0 35812 -2229.8635 -2229.8635 -0.096880713 0.015292831 -0.19198603 -0.11394894 -2229.8635 0 Loop time of 1.36802 on 1 procs for 373 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.8634173 -2229.8634711 -2229.8634711 Force two-norm initial, final = 0.442503 0.000789926 Force max component initial, final = 0.393287 0.000632877 Final line search alpha, max atom move = 1 0.000632877 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95628 | 0.95628 | 0.95628 | 0.0 | 69.90 Neigh | 0.20493 | 0.20493 | 0.20493 | 0.0 | 14.98 Comm | 0.058269 | 0.058269 | 0.058269 | 0.0 | 4.26 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.03 Other | | 0.1481 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35812 -2229.8403 -2229.8403 36.795239 -25.063727 38.134687 97.314758 -2229.8403 0 35900 -2229.8404 -2229.8404 0.18522754 0.38913857 -1.1860561 1.3526001 -2229.8404 0 36000 -2229.8404 -2229.8404 0.15287276 0.2124278 0.17804869 0.068141772 -2229.8404 0 36100 -2229.8404 -2229.8404 0.17861876 0.032489868 0.27534095 0.22802545 -2229.8404 0 36200 -2229.8404 -2229.8404 -0.029068683 0.16192108 -0.20114721 -0.047979918 -2229.8404 0 36300 -2229.8404 -2229.8404 0.083200972 0.12227386 0.039974666 0.087354388 -2229.8404 0 36400 -2229.8404 -2229.8404 0.0012090197 -0.080682721 0.053188974 0.031120807 -2229.8404 0 36500 -2229.8404 -2229.8404 0.0010061815 0.048325122 -0.031835861 -0.013470717 -2229.8404 0 36600 -2229.8404 -2229.8404 0.00056831213 0.00055907009 0.00061001468 0.00053585163 -2229.8404 0 36700 -2229.8404 -2229.8404 5.1761806e-06 3.0367264e-05 4.979021e-06 -1.9817743e-05 -2229.8404 0 36800 -2229.8404 -2229.8404 -1.2458815e-06 5.5540745e-07 3.4721246e-07 -4.6402643e-06 -2229.8404 0 36873 -2229.8404 -2229.8404 -1.4598855e-08 -2.1014918e-09 7.6542146e-09 -4.9349289e-08 -2229.8404 0 Loop time of 4.24903 on 1 procs for 1061 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.84031783 -2229.84035384 -2229.84035384 Force two-norm initial, final = 0.360695 5.22316e-10 Force max component initial, final = 0.320796 1.62679e-10 Final line search alpha, max atom move = 1 1.62679e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3072 | 3.3072 | 3.3072 | 0.0 | 77.84 Neigh | 0.19346 | 0.19346 | 0.19346 | 0.0 | 4.55 Comm | 0.24776 | 0.24776 | 0.24776 | 0.0 | 5.83 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.03 Other | | 0.4988 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48433 ave 48433 max 48433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48433 Ave neighs/atom = 417.526 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36873 -2229.8225 -2229.8225 28.598182 -19.347293 29.694357 75.447483 -2229.8225 0 36900 -2229.8225 -2229.8225 -1.12949 -0.68188328 -1.949639 -0.75694765 -2229.8225 0 37000 -2229.8225 -2229.8225 -0.017699329 0.22944244 -0.19540294 -0.087137494 -2229.8225 0 37100 -2229.8225 -2229.8225 0.00071710221 -0.055053759 -0.023983867 0.081188932 -2229.8225 0 37200 -2229.8225 -2229.8225 -0.25527573 -0.37851146 -0.15265546 -0.23466028 -2229.8225 0 37300 -2229.8225 -2229.8225 -0.0053754569 -0.0070879081 -0.0078593195 -0.001179143 -2229.8225 0 37400 -2229.8225 -2229.8225 -2.3713505e-05 7.6744591e-05 -9.6047314e-05 -5.1837793e-05 -2229.8225 0 37455 -2229.8225 -2229.8225 6.3817854e-05 7.6953652e-05 2.4156176e-05 9.0343732e-05 -2229.8225 0 Loop time of 2.43388 on 1 procs for 582 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.82248747 -2229.82250911 -2229.82250911 Force two-norm initial, final = 0.279748 4.00042e-07 Force max component initial, final = 0.248713 2.97818e-07 Final line search alpha, max atom move = 1 2.97818e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7486 | 1.7486 | 1.7486 | 0.0 | 71.85 Neigh | 0.26546 | 0.26546 | 0.26546 | 0.0 | 10.91 Comm | 0.096715 | 0.096715 | 0.096715 | 0.0 | 3.97 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.016862 | 0.016862 | 0.016862 | 0.0 | 0.69 Other | | 0.306 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37455 -2229.8101 -2229.8101 -1.7510753 -54.948231 9.9640062 39.730999 -2229.8101 0 37500 -2229.8101 -2229.8101 -1.6884905 -0.53338022 -6.9360856 2.4039945 -2229.8101 0 37600 -2229.8101 -2229.8101 -0.095459017 0.089299509 -0.010049524 -0.36562704 -2229.8101 0 37628 -2229.8101 -2229.8101 -0.025021769 0.20205982 -0.19588773 -0.081237395 -2229.8101 0 Loop time of 0.651436 on 1 procs for 173 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 = -2229.81012716 -2229.81013591 -2229.81013591 Force two-norm initial, final = 0.228623 0.000970525 Force max component initial, final = 0.181138 0.000666098 Final line search alpha, max atom move = 1 0.000666098 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45471 | 0.45471 | 0.45471 | 0.0 | 69.80 Neigh | 0.087182 | 0.087182 | 0.087182 | 0.0 | 13.38 Comm | 0.044811 | 0.044811 | 0.044811 | 0.0 | 6.88 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.03 Other | | 0.06446 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48481 ave 48481 max 48481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48481 Ave neighs/atom = 417.94 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37628 -2229.8032 -2229.8032 11.749714 -7.9802986 12.157302 31.07214 -2229.8032 0 37700 -2229.8032 -2229.8032 -1.459546 -1.1062734 -3.7103838 0.43801926 -2229.8032 0 37800 -2229.8032 -2229.8032 0.19278049 0.18291651 0.18831787 0.20710709 -2229.8032 0 37886 -2229.8032 -2229.8032 -0.14992423 -0.12315303 -0.1744966 -0.15212306 -2229.8032 0 Loop time of 1.0421 on 1 procs for 258 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.80315019 -2229.80315396 -2229.80315396 Force two-norm initial, final = 0.115224 0.000967829 Force max component initial, final = 0.10243 0.000575233 Final line search alpha, max atom move = 1 0.000575233 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80574 | 0.80574 | 0.80574 | 0.0 | 77.32 Neigh | 0.13147 | 0.13147 | 0.13147 | 0.0 | 12.62 Comm | 0.039817 | 0.039817 | 0.039817 | 0.0 | 3.82 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.03 Other | | 0.06469 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37886 -2229.8015 -2229.8015 3.2742738 -2.6146441 3.5720012 8.8654644 -2229.8015 0 37900 -2229.8015 -2229.8015 -0.13388888 0.20138172 -0.014008968 -0.58903938 -2229.8015 0 38000 -2229.8015 -2229.8015 -0.015578588 -0.01873291 -0.022025023 -0.0059778308 -2229.8015 0 38014 -2229.8015 -2229.8015 -0.091896947 -0.029225457 -0.091723163 -0.15474222 -2229.8015 0 Loop time of 0.428333 on 1 procs for 128 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 = -2229.80148416 -2229.80148449 -2229.80148449 Force two-norm initial, final = 0.0333798 0.000604514 Force max component initial, final = 0.0292253 0.000510112 Final line search alpha, max atom move = 1 0.000510112 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3681 | 0.3681 | 0.3681 | 0.0 | 85.94 Neigh | 0.011319 | 0.011319 | 0.011319 | 0.0 | 2.64 Comm | 0.0080249 | 0.0080249 | 0.0080249 | 0.0 | 1.87 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.04 Other | | 0.04067 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 38014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38014 -2229.8051 -2229.8051 -5.017377 3.1639828 -4.9451725 -13.270941 -2229.8051 0 38100 -2229.8051 -2229.8051 0.29518163 -0.040679363 -0.18503404 1.1112583 -2229.8051 0 38200 -2229.8051 -2229.8051 -0.0001602661 0.00077549445 -0.0031772127 0.00192092 -2229.8051 0 38291 -2229.8051 -2229.8051 -0.0033991447 0.00040515949 -0.0066863722 -0.0039162216 -2229.8051 0 Loop time of 0.975158 on 1 procs for 277 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.80512921 -2229.8051298 -2229.8051298 Force two-norm initial, final = 0.0485644 2.5988e-05 Force max component initial, final = 0.0437481 2.20418e-05 Final line search alpha, max atom move = 1 2.20418e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73591 | 0.73591 | 0.73591 | 0.0 | 75.47 Neigh | 0.045208 | 0.045208 | 0.045208 | 0.0 | 4.64 Comm | 0.041006 | 0.041006 | 0.041006 | 0.0 | 4.21 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.04 Other | | 0.1526 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38291 -2229.8141 -2229.8141 -13.268691 8.876061 -13.455106 -35.227029 -2229.8141 0 38300 -2229.8141 -2229.8141 -1.2054705 -1.0426729 -0.90022443 -1.6735142 -2229.8141 0 38400 -2229.8141 -2229.8141 0.26757003 0.23821252 0.85324635 -0.28874879 -2229.8141 0 38500 -2229.8141 -2229.8141 0.017757919 0.086595122 -0.04119898 0.0078776132 -2229.8141 0 38600 -2229.8141 -2229.8141 0.055969499 0.07479459 0.043254173 0.049859734 -2229.8141 0 38700 -2229.8141 -2229.8141 -0.014084989 -0.022579162 -0.017398352 -0.0022774535 -2229.8141 0 38800 -2229.8141 -2229.8141 -6.4135754e-06 -2.9672777e-05 5.2220356e-06 5.210015e-06 -2229.8141 0 38900 -2229.8141 -2229.8141 -8.2152292e-06 -2.7983747e-06 -9.1546076e-06 -1.2692705e-05 -2229.8141 0 38940 -2229.8141 -2229.8141 -8.5151629e-07 6.350445e-06 -2.1195109e-06 -6.7854829e-06 -2229.8141 0 Loop time of 2.51895 on 1 procs for 649 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.81408291 -2229.8140874 -2229.8140874 Force two-norm initial, final = 0.12986 3.24475e-08 Force max component initial, final = 0.116127 2.23685e-08 Final line search alpha, max atom move = 1 2.23685e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8925 | 1.8925 | 1.8925 | 0.0 | 75.13 Neigh | 0.14412 | 0.14412 | 0.14412 | 0.0 | 5.72 Comm | 0.045306 | 0.045306 | 0.045306 | 0.0 | 1.80 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.03 Other | | 0.436 | | | 17.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38940 -2229.8283 -2229.8283 -21.585967 14.559598 -22.039873 -57.277628 -2229.8283 0 39000 -2229.8283 -2229.8283 1.7535283 2.5144323 1.8275738 0.91857896 -2229.8283 0 39100 -2229.8283 -2229.8283 -0.014546859 0.59506788 0.21204414 -0.85075259 -2229.8283 0 39200 -2229.8283 -2229.8283 -0.053258031 -0.41783973 0.067255751 0.19080989 -2229.8283 0 39300 -2229.8283 -2229.8283 0.044433423 0.0025915028 0.0092041005 0.12150467 -2229.8283 0 39305 -2229.8283 -2229.8283 -0.080189337 0.0051314204 -0.0035716795 -0.24212775 -2229.8283 0 Loop time of 1.48897 on 1 procs for 365 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.82833786 -2229.8283499 -2229.8283499 Force two-norm initial, final = 0.211501 0.000926557 Force max component initial, final = 0.188817 0.000798179 Final line search alpha, max atom move = 1 0.000798179 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0591 | 1.0591 | 1.0591 | 0.0 | 71.13 Neigh | 0.15297 | 0.15297 | 0.15297 | 0.0 | 10.27 Comm | 0.10283 | 0.10283 | 0.10283 | 0.0 | 6.91 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.03 Other | | 0.1735 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39305 -2229.8479 -2229.8479 -29.958396 20.253968 -30.632894 -79.496261 -2229.8479 0 39400 -2229.8479 -2229.8479 -0.56580776 -0.59955548 -3.2690884 2.1712206 -2229.8479 0 39500 -2229.8479 -2229.8479 -0.031185372 -0.01925184 -0.030784532 -0.043519745 -2229.8479 0 39599 -2229.8479 -2229.8479 0.030618601 0.1143568 -0.025071744 0.0025707533 -2229.8479 0 Loop time of 1.33968 on 1 procs for 294 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.84788171 -2229.84790493 -2229.84790493 Force two-norm initial, final = 0.293627 0.00043046 Force max component initial, final = 0.26206 0.000376975 Final line search alpha, max atom move = 1 0.000376975 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97635 | 0.97635 | 0.97635 | 0.0 | 72.88 Neigh | 0.17087 | 0.17087 | 0.17087 | 0.0 | 12.75 Comm | 0.058871 | 0.058871 | 0.058871 | 0.0 | 4.39 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.03 Other | | 0.1331 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39599 -2229.8727 -2229.8727 -38.101849 26.061542 -39.243226 -101.12386 -2229.8727 0 39600 -2229.8727 -2229.8727 15.85282 35.64417 10.648739 1.2655503 -2229.8727 0 39700 -2229.8727 -2229.8727 -0.22742862 -0.33315195 -0.31310523 -0.036028696 -2229.8727 0 39800 -2229.8727 -2229.8727 -0.14897398 -0.45283851 0.09045864 -0.084542071 -2229.8727 0 39900 -2229.8727 -2229.8727 0.12293485 0.044666325 -0.10719611 0.43133433 -2229.8727 0 40000 -2229.8727 -2229.8727 0.061196453 0.076944591 0.098181395 0.008463374 -2229.8727 0 40013 -2229.8727 -2229.8727 -0.01120815 -0.030073657 -0.038063657 0.034512863 -2229.8727 0 Loop time of 1.97951 on 1 procs for 414 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.872697 -2229.87273497 -2229.87273497 Force two-norm initial, final = 0.374149 0.000309812 Force max component initial, final = 0.333353 0.000125475 Final line search alpha, max atom move = 1 0.000125475 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4661 | 1.4661 | 1.4661 | 0.0 | 74.06 Neigh | 0.2344 | 0.2344 | 0.2344 | 0.0 | 11.84 Comm | 0.1162 | 0.1162 | 0.1162 | 0.0 | 5.87 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.03 Other | | 0.1621 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 Neighbor list builds = 104 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40013 -2229.9028 -2229.9028 -46.350132 31.628367 -47.845687 -122.83308 -2229.9028 0 40100 -2229.9028 -2229.9028 -4.6902503 -17.459969 11.313882 -7.9246633 -2229.9028 0 40200 -2229.9028 -2229.9028 0.5620258 0.20156945 0.66066538 0.82384258 -2229.9028 0 40300 -2229.9028 -2229.9028 -0.13830054 -0.23733438 0.13061425 -0.30818148 -2229.9028 0 40381 -2229.9028 -2229.9028 -0.054723998 -0.041023667 -0.080064433 -0.043083893 -2229.9028 0 Loop time of 1.76215 on 1 procs for 368 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.90276088 -2229.90281715 -2229.90281715 Force two-norm initial, final = 0.454686 0.000583011 Force max component initial, final = 0.404914 0.000263927 Final line search alpha, max atom move = 1 0.000263927 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2516 | 1.2516 | 1.2516 | 0.0 | 71.02 Neigh | 0.24921 | 0.24921 | 0.24921 | 0.0 | 14.14 Comm | 0.076701 | 0.076701 | 0.076701 | 0.0 | 4.35 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.03 Other | | 0.1841 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 Neighbor list builds = 102 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40381 -2229.938 -2229.938 -54.542719 37.345924 -56.479653 -144.49443 -2229.938 0 40400 -2229.9381 -2229.9381 -5.1557453 -1.8737451 0.40333039 -13.996821 -2229.9381 0 40500 -2229.9381 -2229.9381 1.3575623 0.015723018 2.7386188 1.3183449 -2229.9381 0 40600 -2229.9381 -2229.9381 0.15017739 0.34221753 0.045751902 0.062562753 -2229.9381 0 40700 -2229.9381 -2229.9381 0.12541895 -0.063119863 0.23740556 0.20197115 -2229.9381 0 40800 -2229.9381 -2229.9381 0.085930928 0.1153301 0.020793458 0.12166923 -2229.9381 0 40900 -2229.9381 -2229.9381 -2.8642658e-05 -0.00022500388 -0.00033888683 0.00047796273 -2229.9381 0 41000 -2229.9381 -2229.9381 -9.1875201e-05 -7.8752177e-05 -0.00010799917 -8.8874253e-05 -2229.9381 0 41100 -2229.9381 -2229.9381 -1.0842221e-06 1.6824347e-05 7.1084888e-06 -2.7185502e-05 -2229.9381 0 41139 -2229.9381 -2229.9381 -1.3065161e-07 -1.9882225e-07 -4.6989594e-08 -1.46143e-07 -2229.9381 0 Loop time of 3.24218 on 1 procs for 758 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.93804534 -2229.93812296 -2229.93812296 Force two-norm initial, final = 0.535205 2.22852e-09 Force max component initial, final = 0.476316 6.55394e-10 Final line search alpha, max atom move = 1 6.55394e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3964 | 2.3964 | 2.3964 | 0.0 | 73.91 Neigh | 0.42605 | 0.42605 | 0.42605 | 0.0 | 13.14 Comm | 0.080732 | 0.080732 | 0.080732 | 0.0 | 2.49 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.03 Other | | 0.3378 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 Neighbor list builds = 162 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41139 -2229.9785 -2229.9785 -62.567713 43.135508 -64.993383 -165.84526 -2229.9785 0 41200 -2229.9786 -2229.9786 2.7524978 1.159885 4.5800419 2.5175666 -2229.9786 0 41300 -2229.9786 -2229.9786 -0.14442868 -0.56141519 -0.0097952703 0.13792441 -2229.9786 0 41400 -2229.9786 -2229.9786 -0.15851698 -0.35522397 0.11715156 -0.23747853 -2229.9786 0 41500 -2229.9786 -2229.9786 -0.68651137 -1.087499 -0.14124038 -0.83079472 -2229.9786 0 41600 -2229.9786 -2229.9786 -0.011535314 0.0059900542 -0.046061884 0.0054658864 -2229.9786 0 41649 -2229.9786 -2229.9786 0.013816345 0.0081699206 0.023462347 0.0098167667 -2229.9786 0 Loop time of 1.85881 on 1 procs for 510 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.97851503 -2229.97861785 -2229.97861785 Force two-norm initial, final = 0.614706 0.000102801 Force max component initial, final = 0.546691 7.73403e-05 Final line search alpha, max atom move = 1 7.73403e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3812 | 1.3812 | 1.3812 | 0.0 | 74.31 Neigh | 0.24851 | 0.24851 | 0.24851 | 0.0 | 13.37 Comm | 0.097566 | 0.097566 | 0.097566 | 0.0 | 5.25 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.03 Other | | 0.1308 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 Neighbor list builds = 101 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41649 -2230.0241 -2230.0241 -70.554032 48.916972 -73.567406 -187.01166 -2230.0241 0 41700 -2230.0243 -2230.0243 -0.89631347 2.4730604 -5.6132594 0.45125861 -2230.0243 0 41800 -2230.0243 -2230.0243 -0.85014285 -2.1257666 -2.1106837 1.6860217 -2230.0243 0 41900 -2230.0243 -2230.0243 -0.12716177 -0.33887488 -0.053776734 0.011166297 -2230.0243 0 42000 -2230.0243 -2230.0243 0.14635238 0.17654371 0.19446157 0.068051874 -2230.0243 0 42100 -2230.0243 -2230.0243 -0.011273013 -0.01128972 -0.017654571 -0.0048747471 -2230.0243 0 42200 -2230.0243 -2230.0243 -0.00073198363 -0.00080680407 -0.00083475713 -0.00055438967 -2230.0243 0 42242 -2230.0243 -2230.0243 -1.7752281e-05 -1.6055491e-06 -4.4392743e-05 -7.2585519e-06 -2230.0243 0 Loop time of 2.49997 on 1 procs for 593 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.02412981 -2230.02426089 -2230.02426089 Force two-norm initial, final = 0.693711 1.55958e-07 Force max component initial, final = 0.616456 1.46332e-07 Final line search alpha, max atom move = 1 1.46332e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8022 | 1.8022 | 1.8022 | 0.0 | 72.09 Neigh | 0.41144 | 0.41144 | 0.41144 | 0.0 | 16.46 Comm | 0.073899 | 0.073899 | 0.073899 | 0.0 | 2.96 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.03 Other | | 0.2115 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42242 -2230.0748 -2230.0748 -78.476528 54.710718 -82.192454 -207.94785 -2230.0748 0 42300 -2230.075 -2230.075 -1.2579099 -0.28914779 -0.25118699 -3.2333949 -2230.075 0 42400 -2230.075 -2230.075 -0.18179887 -0.24820556 -0.33444697 0.037255906 -2230.075 0 42500 -2230.075 -2230.075 0.088376898 -0.050165883 0.28080843 0.03448815 -2230.075 0 42600 -2230.075 -2230.075 -0.15499618 -2.2665084 0.65009268 1.1514272 -2230.075 0 42673 -2230.075 -2230.075 -0.015146643 -0.036280129 0.0094630138 -0.018622812 -2230.075 0 Loop time of 1.60344 on 1 procs for 431 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.07484196 -2230.0750042 -2230.0750042 Force two-norm initial, final = 0.772076 0.000350699 Force max component initial, final = 0.685459 0.000119588 Final line search alpha, max atom move = 1 0.000119588 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1272 | 1.1272 | 1.1272 | 0.0 | 70.30 Neigh | 0.27349 | 0.27349 | 0.27349 | 0.0 | 17.06 Comm | 0.058748 | 0.058748 | 0.058748 | 0.0 | 3.66 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.03 Other | | 0.1434 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42673 -2230.1306 -2230.1306 -86.296343 60.509006 -90.78874 -228.6093 -2230.1306 0 42700 -2230.1308 -2230.1308 -2.8936328 -3.5330587 -15.974105 10.826266 -2230.1308 0 42800 -2230.1308 -2230.1308 -0.12090517 2.4782992 0.24173314 -3.0827478 -2230.1308 0 42900 -2230.1308 -2230.1308 -0.43720757 -0.24637808 -0.21631596 -0.84892867 -2230.1308 0 43000 -2230.1308 -2230.1308 -0.52881683 -0.89702516 0.3751352 -1.0645605 -2230.1308 0 43100 -2230.1308 -2230.1308 -0.50096488 -0.48316384 -0.27840541 -0.7413254 -2230.1308 0 43200 -2230.1308 -2230.1308 -0.038745567 0.34770816 0.039607613 -0.50355247 -2230.1308 0 43300 -2230.1308 -2230.1308 -0.25748231 -0.19473303 -0.08017369 -0.4975402 -2230.1308 0 43400 -2230.1308 -2230.1308 -0.085503586 0.10169702 0.014000277 -0.37220806 -2230.1308 0 43500 -2230.1308 -2230.1308 0.00011900513 -0.00090504135 -7.2959877e-05 0.0013350166 -2230.1308 0 43547 -2230.1308 -2230.1308 0.00014440033 0.0021924384 0.00048585065 -0.002245088 -2230.1308 0 Loop time of 3.3759 on 1 procs for 874 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.1305964 -2230.13079246 -2230.13079246 Force two-norm initial, final = 0.849567 1.1541e-05 Force max component initial, final = 0.753554 7.4004e-06 Final line search alpha, max atom move = 1 7.4004e-06 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6682 | 2.6682 | 2.6682 | 0.0 | 79.04 Neigh | 0.18989 | 0.18989 | 0.18989 | 0.0 | 5.62 Comm | 0.16245 | 0.16245 | 0.16245 | 0.0 | 4.81 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.03 Other | | 0.354 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 124 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 : 43547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43547 -2230.1916 -2230.1916 -127.01393 29.392035 -116.07183 -294.36199 -2230.1916 0 43600 -2230.1919 -2230.1919 -3.1248899 4.4275456 -0.65337586 -13.148839 -2230.1919 0 43700 -2230.1919 -2230.1919 1.690811 0.94381416 1.6015694 2.5270493 -2230.1919 0 43800 -2230.1919 -2230.1919 0.13514233 0.13542053 0.42690461 -0.15689815 -2230.1919 0 43900 -2230.1919 -2230.1919 -0.082835006 -0.8902638 0.52819033 0.11356845 -2230.1919 0 43919 -2230.1919 -2230.1919 0.04596448 0.068836309 0.0025591471 0.066497984 -2230.1919 0 Loop time of 1.30227 on 1 procs for 372 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.19160755 -2230.19187221 -2230.19187221 Force two-norm initial, final = 1.06192 0.000377192 Force max component initial, final = 0.970275 0.000226892 Final line search alpha, max atom move = 1 0.000226892 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90992 | 0.90992 | 0.90992 | 0.0 | 69.87 Neigh | 0.23912 | 0.23912 | 0.23912 | 0.0 | 18.36 Comm | 0.053968 | 0.053968 | 0.053968 | 0.0 | 4.14 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.03 Other | | 0.09876 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48574 ave 48574 max 48574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48574 Ave neighs/atom = 418.741 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43919 -2230.2578 -2230.2578 -90.841957 102.61627 -107.59435 -267.54779 -2230.2578 0 44000 -2230.258 -2230.258 32.287936 19.136746 36.625072 41.101989 -2230.258 0 44100 -2230.258 -2230.258 -0.083454348 0.5656703 -0.24500686 -0.57102648 -2230.258 0 44200 -2230.258 -2230.258 0.061616434 0.15252943 -0.045606551 0.077926424 -2230.258 0 44300 -2230.258 -2230.258 0.026883745 -0.058201983 0.0025096924 0.13634353 -2230.258 0 44400 -2230.258 -2230.258 0.11565037 0.1729095 0.12197233 0.052069279 -2230.258 0 44500 -2230.258 -2230.258 0.034340911 0.018005713 -0.019322291 0.10433931 -2230.258 0 44544 -2230.258 -2230.258 0.04935544 0.014045995 0.016586824 0.1174335 -2230.258 0 Loop time of 2.47015 on 1 procs for 625 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.25777384 -2230.25804427 -2230.25804427 Force two-norm initial, final = 1.0255 0.000500853 Force max component initial, final = 0.881868 0.000387076 Final line search alpha, max atom move = 1 0.000387076 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.685 | 1.685 | 1.685 | 0.0 | 68.22 Neigh | 0.36725 | 0.36725 | 0.36725 | 0.0 | 14.87 Comm | 0.065495 | 0.065495 | 0.065495 | 0.0 | 2.65 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.03 Other | | 0.3515 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48574 ave 48574 max 48574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48574 Ave neighs/atom = 418.741 Neighbor list builds = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44544 -2230.3287 -2230.3287 -109.21315 77.969979 -116.805 -288.80445 -2230.3287 0 44600 -2230.329 -2230.329 -6.2403043 -37.101472 -1.6827325 20.063292 -2230.329 0 44700 -2230.3291 -2230.3291 4.9626346 5.5944504 0.29012391 9.0033295 -2230.3291 0 44800 -2230.3291 -2230.3291 -0.32365614 -0.43814436 0.011337164 -0.54416123 -2230.3291 0 44900 -2230.3291 -2230.3291 -0.10301813 0.12192975 1.1245464 -1.5555306 -2230.3291 0 45000 -2230.3291 -2230.3291 0.24103453 0.34061879 0.28588736 0.096597421 -2230.3291 0 45100 -2230.3291 -2230.3291 -0.045837316 0.011147606 0.0046789991 -0.15333855 -2230.3291 0 45200 -2230.3291 -2230.3291 -0.014463462 0.0040552138 0.03146746 -0.078913058 -2230.3291 0 45300 -2230.3291 -2230.3291 0.026032686 -0.0087061762 0.036895423 0.049908811 -2230.3291 0 45400 -2230.3291 -2230.3291 0.021119053 0.039277039 0.0098680576 0.014212064 -2230.3291 0 45500 -2230.3291 -2230.3291 0.0021022937 0.001077035 0.0016813419 0.0035485041 -2230.3291 0 45600 -2230.3291 -2230.3291 1.1740874e-05 3.3537332e-05 1.0958758e-06 5.8941407e-07 -2230.3291 0 45642 -2230.3291 -2230.3291 5.0033887e-05 -0.0054302576 0.0031833935 0.0023969658 -2230.3291 0 Loop time of 4.24937 on 1 procs for 1098 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.3287468 -2230.32906186 -2230.32906186 Force two-norm initial, final = 1.07695 2.23329e-05 Force max component initial, final = 0.951915 1.78979e-05 Final line search alpha, max atom move = 1 1.78979e-05 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0071 | 3.0071 | 3.0071 | 0.0 | 70.77 Neigh | 0.7113 | 0.7113 | 0.7113 | 0.0 | 16.74 Comm | 0.11427 | 0.11427 | 0.11427 | 0.0 | 2.69 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.03 Other | | 0.4152 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 262 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45642 -2230.4045 -2230.4045 -116.5079 83.959578 -125.43621 -308.04707 -2230.4045 0 45700 -2230.4048 -2230.4048 1.0690473 0.8226604 1.3539884 1.0304932 -2230.4048 0 45800 -2230.4048 -2230.4048 -0.26675302 0.79449193 -0.82387151 -0.77087947 -2230.4048 0 45900 -2230.4048 -2230.4048 -0.22559884 -0.34101942 0.032125329 -0.36790242 -2230.4048 0 46000 -2230.4048 -2230.4048 -0.0080692902 0.022436903 -0.019703843 -0.02694093 -2230.4048 0 46100 -2230.4048 -2230.4048 -0.00068435547 -0.0066830074 -0.0024419008 0.0070718418 -2230.4048 0 46105 -2230.4048 -2230.4048 -0.069609721 -0.046256594 -0.12152993 -0.041042638 -2230.4048 0 Loop time of 1.77949 on 1 procs for 463 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.40445838 -2230.4048168 -2230.4048168 Force two-norm initial, final = 1.15033 0.000451236 Force max component initial, final = 1.01532 0.000400553 Final line search alpha, max atom move = 1 0.000400553 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2467 | 1.2467 | 1.2467 | 0.0 | 70.06 Neigh | 0.33287 | 0.33287 | 0.33287 | 0.0 | 18.71 Comm | 0.0823 | 0.0823 | 0.0823 | 0.0 | 4.62 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.03 Other | | 0.117 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48590 ave 48590 max 48590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48590 Ave neighs/atom = 418.879 Neighbor list builds = 134 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46105 -2230.4848 -2230.4848 -123.63966 89.979195 -134.17476 -326.72342 -2230.4848 0 46200 -2230.4852 -2230.4852 1.6928073 1.4101997 -3.8019917 7.470214 -2230.4852 0 46300 -2230.4852 -2230.4852 0.88919654 0.54647754 1.112466 1.0086461 -2230.4852 0 46400 -2230.4852 -2230.4852 -0.53233922 -0.3801295 -0.13391505 -1.0829731 -2230.4852 0 46500 -2230.4852 -2230.4852 0.012533546 -0.031383285 -0.084786146 0.15377007 -2230.4852 0 46600 -2230.4852 -2230.4852 -0.0058430015 -0.2375807 0.13494906 0.085102638 -2230.4852 0 46700 -2230.4852 -2230.4852 -0.001060396 0.0025744473 -0.0018413777 -0.0039142575 -2230.4852 0 46800 -2230.4852 -2230.4852 -9.2634356e-05 -0.00030927013 -0.00030380441 0.00033517148 -2230.4852 0 46900 -2230.4852 -2230.4852 -4.302801e-07 -4.6803836e-07 -8.7037436e-07 4.7572416e-08 -2230.4852 0 46992 -2230.4852 -2230.4852 4.8387315e-07 2.7628825e-07 2.287472e-07 9.46584e-07 -2230.4852 0 Loop time of 3.1831 on 1 procs for 887 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.48480125 -2230.48520514 -2230.48520514 Force two-norm initial, final = 1.22217 3.35899e-09 Force max component initial, final = 1.07685 3.11986e-09 Final line search alpha, max atom move = 1 3.11986e-09 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3711 | 2.3711 | 2.3711 | 0.0 | 74.49 Neigh | 0.36857 | 0.36857 | 0.36857 | 0.0 | 11.58 Comm | 0.1217 | 0.1217 | 0.1217 | 0.0 | 3.82 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.03 Other | | 0.3205 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 168 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46992 -2230.5697 -2230.5697 -119.52238 122.16587 -142.66047 -338.07252 -2230.5697 0 47000 -2230.57 -2230.57 8.1191349 5.3282238 17.646947 1.3822341 -2230.57 0 47100 -2230.5702 -2230.5702 3.6338673 1.1070541 5.6443483 4.1501995 -2230.5702 0 47200 -2230.5702 -2230.5702 -5.7623232 -8.3641959 -5.7932562 -3.1295174 -2230.5702 0 47300 -2230.5702 -2230.5702 0.31572042 -0.37436475 0.94233611 0.37918992 -2230.5702 0 47400 -2230.5702 -2230.5702 -6.655726e-05 -0.0057105836 0.0024560127 0.0030548991 -2230.5702 0 47500 -2230.5702 -2230.5702 0.0037793485 0.003888875 0.0080714584 -0.00062228788 -2230.5702 0 47600 -2230.5702 -2230.5702 -8.4457587e-05 0.00063963276 -0.00086828387 -2.4721648e-05 -2230.5702 0 47700 -2230.5702 -2230.5702 -3.7202284e-05 0.00020628237 -6.4838574e-05 -0.00025305065 -2230.5702 0 47800 -2230.5702 -2230.5702 5.6980881e-08 -6.4983831e-07 8.290793e-08 7.3787303e-07 -2230.5702 0 47886 -2230.5702 -2230.5702 8.8447949e-08 1.2274409e-07 1.2309497e-07 1.9504794e-08 -2230.5702 0 Loop time of 3.51013 on 1 procs for 894 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.56974708 -2230.57018975 -2230.57018975 Force two-norm initial, final = 1.29637 6.07732e-10 Force max component initial, final = 1.11423 4.05692e-10 Final line search alpha, max atom move = 1 4.05692e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5535 | 2.5535 | 2.5535 | 0.0 | 72.75 Neigh | 0.37548 | 0.37548 | 0.37548 | 0.0 | 10.70 Comm | 0.18289 | 0.18289 | 0.18289 | 0.0 | 5.21 Output | 0.016358 | 0.016358 | 0.016358 | 0.0 | 0.47 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.03 Other | | 0.3808 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 180 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47886 -2230.6591 -2230.6591 -137.14543 102.10402 -151.23916 -362.30115 -2230.6591 0 47900 -2230.6595 -2230.6595 0.72285976 -28.360949 26.228508 4.3010203 -2230.6595 0 48000 -2230.6596 -2230.6596 1.4092394 1.0051822 1.9690954 1.2534405 -2230.6596 0 48100 -2230.6596 -2230.6596 -1.6594842 -3.2839521 -0.83059149 -0.86390904 -2230.6596 0 48200 -2230.6596 -2230.6596 0.13761397 0.44235358 0.28442004 -0.31393172 -2230.6596 0 48300 -2230.6596 -2230.6596 0.057775012 0.025225973 0.018040291 0.13005877 -2230.6596 0 48400 -2230.6596 -2230.6596 -0.088137152 -0.028728441 0.0098867534 -0.24556977 -2230.6596 0 48500 -2230.6596 -2230.6596 0.072777326 0.038019383 0.015273146 0.16503945 -2230.6596 0 48502 -2230.6596 -2230.6596 -0.034557501 -0.026457954 -0.024648376 -0.052566173 -2230.6596 0 Loop time of 2.40318 on 1 procs for 616 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.65912475 -2230.65962334 -2230.65962334 Force two-norm initial, final = 1.3601 0.000242879 Force max component initial, final = 1.19405 0.000173246 Final line search alpha, max atom move = 1 0.000173246 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7534 | 1.7534 | 1.7534 | 0.0 | 72.96 Neigh | 0.32649 | 0.32649 | 0.32649 | 0.0 | 13.59 Comm | 0.056324 | 0.056324 | 0.056324 | 0.0 | 2.34 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.03 Other | | 0.2661 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48502 -2230.7527 -2230.7527 -143.56798 108.31581 -159.84224 -379.17749 -2230.7527 0 48600 -2230.7533 -2230.7533 -0.84656237 -2.08033 -1.1897601 0.73040297 -2230.7533 0 48700 -2230.7533 -2230.7533 -0.37648744 0.14286266 -0.94537978 -0.3269452 -2230.7533 0 48775 -2230.7533 -2230.7533 -0.021492021 0.087576398 -0.077466722 -0.074585738 -2230.7533 0 Loop time of 1.50921 on 1 procs for 273 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.75274875 -2230.75329638 -2230.75329638 Force two-norm initial, final = 1.42654 0.000547704 Force max component initial, final = 1.24964 0.00028861 Final line search alpha, max atom move = 1 0.00028861 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98353 | 0.98353 | 0.98353 | 0.0 | 65.17 Neigh | 0.32221 | 0.32221 | 0.32221 | 0.0 | 21.35 Comm | 0.055606 | 0.055606 | 0.055606 | 0.0 | 3.68 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.016004 | 0.016004 | 0.016004 | 0.0 | 1.06 Other | | 0.1318 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48775 -2230.8505 -2230.8505 -149.6734 114.73552 -168.45316 -395.30257 -2230.8505 0 48800 -2230.851 -2230.851 -52.753605 19.419535 -101.12394 -76.556414 -2230.851 0 48900 -2230.851 -2230.851 -4.3808587 -0.010003831 -5.4076243 -7.7249481 -2230.851 0 49000 -2230.851 -2230.851 3.2588299 6.3720808 3.105712 0.29869679 -2230.851 0 49100 -2230.851 -2230.851 -0.33413091 -0.094536334 -1.0803695 0.1725131 -2230.851 0 49200 -2230.851 -2230.851 -0.019638765 0.19901249 -0.41914046 0.16121168 -2230.851 0 49300 -2230.851 -2230.851 0.0004649082 -0.00023707336 -0.0059224404 0.0075542383 -2230.851 0 49400 -2230.851 -2230.851 -0.0011982402 -0.0015327509 -0.0011139198 -0.00094804983 -2230.851 0 49500 -2230.851 -2230.851 0.0010469899 0.0015296394 0.0012144828 0.00039684746 -2230.851 0 49600 -2230.851 -2230.851 -3.2708224e-08 -6.300272e-08 -3.7328974e-08 2.2070221e-09 -2230.851 0 49658 -2230.851 -2230.851 -3.520456e-08 -2.9328794e-07 1.8486897e-07 2.8052945e-09 -2230.851 0 Loop time of 3.39592 on 1 procs for 883 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 = -2230.85045126 -2230.8510472 -2230.8510472 Force two-norm initial, final = 1.49093 1.20335e-09 Force max component initial, final = 1.30274 9.66508e-10 Final line search alpha, max atom move = 1 9.66508e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4206 | 2.4206 | 2.4206 | 0.0 | 71.28 Neigh | 0.42933 | 0.42933 | 0.42933 | 0.0 | 12.64 Comm | 0.15159 | 0.15159 | 0.15159 | 0.0 | 4.46 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.03 Other | | 0.3931 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 198 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49658 -2230.9521 -2230.9521 -155.47247 121.02257 -176.90376 -410.53622 -2230.9521 0 49700 -2230.9526 -2230.9526 1.5631254 10.145766 -1.307373 -4.1490173 -2230.9526 0 49800 -2230.9527 -2230.9527 -0.93478573 -0.044948987 -1.3369482 -1.42246 -2230.9527 0 49900 -2230.9527 -2230.9527 1.6730464 2.7731714 1.3418893 0.9040786 -2230.9527 0 50000 -2230.9527 -2230.9527 0.027181052 0.13211494 -0.040543423 -0.01002836 -2230.9527 0 50020 -2230.9527 -2230.9527 0.03241053 0.051711282 -0.012666392 0.058186701 -2230.9527 0 Loop time of 1.56097 on 1 procs for 362 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 = -2230.95205194 -2230.9526962 -2230.9526962 Force two-norm initial, final = 1.5524 0.000265766 Force max component initial, final = 1.35291 0.000191753 Final line search alpha, max atom move = 1 0.000191753 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99849 | 0.99849 | 0.99849 | 0.0 | 63.97 Neigh | 0.39081 | 0.39081 | 0.39081 | 0.0 | 25.04 Comm | 0.044753 | 0.044753 | 0.044753 | 0.0 | 2.87 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.01267 | 0.01267 | 0.01267 | 0.0 | 0.81 Other | | 0.1141 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50020 -2231.0574 -2231.0574 -160.93474 127.52147 -185.40695 -424.91874 -2231.0574 0 50100 -2231.058 -2231.058 0.30568842 10.088601 -9.2076668 0.036131035 -2231.058 0 50200 -2231.058 -2231.058 -0.086966102 -0.0037060122 -0.20501344 -0.052178849 -2231.058 0 50300 -2231.058 -2231.058 -0.11916028 0.071682317 0.15983424 -0.58899741 -2231.058 0 50400 -2231.058 -2231.058 0.050726914 0.0078031958 0.063633182 0.080744365 -2231.058 0 50488 -2231.058 -2231.058 -0.00099538395 -0.00023955048 -0.00079885043 -0.0019477509 -2231.058 0 Loop time of 1.85184 on 1 procs for 468 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 = -2231.05735283 -2231.05804449 -2231.05804449 Force two-norm initial, final = 1.61159 9.86125e-06 Force max component initial, final = 1.40026 6.41859e-06 Final line search alpha, max atom move = 1 6.41859e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.345 | 1.345 | 1.345 | 0.0 | 72.63 Neigh | 0.25806 | 0.25806 | 0.25806 | 0.0 | 13.94 Comm | 0.066168 | 0.066168 | 0.066168 | 0.0 | 3.57 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.03 Other | | 0.1818 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 142 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50488 -2231.1661 -2231.1661 -166.10509 133.9909 -193.83683 -438.46936 -2231.1661 0 50500 -2231.1667 -2231.1667 -128.2852 -279.68935 -217.79255 112.62629 -2231.1667 0 50600 -2231.1669 -2231.1669 -1.6256173 -1.725358 -0.30467531 -2.8468187 -2231.1669 0 50700 -2231.1669 -2231.1669 0.16446846 -2.2510095 3.558845 -0.81443018 -2231.1669 0 50800 -2231.1669 -2231.1669 0.44765013 0.19770673 0.41959402 0.72564965 -2231.1669 0 50900 -2231.1669 -2231.1669 0.029889833 -0.73013812 0.081172441 0.73863518 -2231.1669 0 51000 -2231.1669 -2231.1669 -0.013680257 -0.10255035 0.050960281 0.010549298 -2231.1669 0 51098 -2231.1669 -2231.1669 0.003461943 -0.032377558 -0.021826923 0.064590311 -2231.1669 0 Loop time of 2.45016 on 1 procs for 610 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 = -2231.16613381 -2231.16687212 -2231.16687212 Force two-norm initial, final = 1.66823 0.000253372 Force max component initial, final = 1.44487 0.000212843 Final line search alpha, max atom move = 1 0.000212843 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6456 | 1.6456 | 1.6456 | 0.0 | 67.16 Neigh | 0.44497 | 0.44497 | 0.44497 | 0.0 | 18.16 Comm | 0.097202 | 0.097202 | 0.097202 | 0.0 | 3.97 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.03 Other | | 0.2614 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 172 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51098 -2231.2782 -2231.2782 -170.84818 140.5579 -202.2415 -450.86094 -2231.2782 0 51100 -2231.2782 -2231.2782 -46.077574 -63.342722 -58.940171 -15.949827 -2231.2782 0 51200 -2231.2789 -2231.2789 -3.7234313 -4.1432116 0.96982642 -7.9969088 -2231.2789 0 51300 -2231.2789 -2231.2789 -0.062316083 -1.3004915 0.60537843 0.50816478 -2231.2789 0 51400 -2231.2789 -2231.2789 -0.34428821 -0.32785922 0.14343449 -0.84843991 -2231.2789 0 51500 -2231.2789 -2231.2789 -0.1629124 -0.24067277 -0.12353299 -0.12453146 -2231.2789 0 51600 -2231.2789 -2231.2789 0.0022691019 0.0046406769 0.00099723445 0.0011693945 -2231.2789 0 51700 -2231.2789 -2231.2789 4.389405e-05 4.3588974e-05 -6.1356347e-07 8.870674e-05 -2231.2789 0 51800 -2231.2789 -2231.2789 6.3204574e-07 5.294932e-07 1.7563204e-06 -3.8967641e-07 -2231.2789 0 51869 -2231.2789 -2231.2789 7.6780177e-08 3.6893714e-08 2.0235781e-07 -8.910996e-09 -2231.2789 0 Loop time of 2.7791 on 1 procs for 771 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.27815381 -2231.2789364 -2231.2789364 Force two-norm initial, final = 1.72155 6.84611e-10 Force max component initial, final = 1.48566 6.66785e-10 Final line search alpha, max atom move = 1 6.66785e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0522 | 2.0522 | 2.0522 | 0.0 | 73.84 Neigh | 0.35013 | 0.35013 | 0.35013 | 0.0 | 12.60 Comm | 0.10142 | 0.10142 | 0.10142 | 0.0 | 3.65 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.03 Other | | 0.2742 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 160 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51869 -2231.3931 -2231.3931 -175.17315 147.26783 -210.53083 -462.25645 -2231.3931 0 51900 -2231.3939 -2231.3939 26.369039 -95.639772 53.747422 120.99947 -2231.3939 0 52000 -2231.394 -2231.394 3.6714213 6.7768633 12.099999 -7.8625984 -2231.394 0 52100 -2231.394 -2231.394 0.078761583 -0.2150296 -0.033383057 0.4846974 -2231.394 0 52200 -2231.394 -2231.394 -0.73343437 0.0023410284 -1.7937036 -0.40894053 -2231.394 0 52300 -2231.394 -2231.394 6.1665233e-05 0.10220937 0.11434188 -0.21636625 -2231.394 0 52400 -2231.394 -2231.394 0.069683144 0.090432911 -0.025182402 0.14379892 -2231.394 0 52442 -2231.394 -2231.394 -0.067896204 -0.018376241 -0.00741485 -0.17789752 -2231.394 0 Loop time of 1.20378 on 1 procs for 573 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 = -2231.39314539 -2231.39397009 -2231.39397009 Force two-norm initial, final = 1.77196 0.000618124 Force max component initial, final = 1.52316 0.000586184 Final line search alpha, max atom move = 1 0.000586184 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8217 | 0.8217 | 0.8217 | 0.0 | 68.26 Neigh | 0.23836 | 0.23836 | 0.23836 | 0.0 | 19.80 Comm | 0.041523 | 0.041523 | 0.041523 | 0.0 | 3.45 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.05 Other | | 0.1014 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 192 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52442 -2231.5108 -2231.5108 -179.09813 154.00611 -218.76172 -472.53878 -2231.5108 0 52500 -2231.5116 -2231.5116 -2.7319588 -4.2082693 -3.9430784 -0.044528754 -2231.5116 0 52600 -2231.5117 -2231.5117 -0.20299246 -6.3014658 7.3636309 -1.6711424 -2231.5117 0 52700 -2231.5117 -2231.5117 -0.28161559 -0.80861502 0.70906543 -0.74529718 -2231.5117 0 52800 -2231.5117 -2231.5117 -0.2642072 -0.1746922 -0.44127778 -0.17665162 -2231.5117 0 52900 -2231.5117 -2231.5117 -0.052546375 -0.094383999 -0.04602421 -0.017230918 -2231.5117 0 53000 -2231.5117 -2231.5117 -0.0028058007 0.0016960033 -0.015329168 0.0052157623 -2231.5117 0 53031 -2231.5117 -2231.5117 0.00028376485 -6.9038243e-05 0.00097880511 -5.8472333e-05 -2231.5117 0 Loop time of 1.95291 on 1 procs for 589 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.51081527 -2231.51167956 -2231.51167956 Force two-norm initial, final = 1.81912 4.99579e-06 Force max component initial, final = 1.55698 3.22502e-06 Final line search alpha, max atom move = 1 3.22502e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2714 | 1.2714 | 1.2714 | 0.0 | 65.10 Neigh | 0.41536 | 0.41536 | 0.41536 | 0.0 | 21.27 Comm | 0.10324 | 0.10324 | 0.10324 | 0.0 | 5.29 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.03 Other | | 0.1621 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 202 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53031 -2231.6308 -2231.6308 -182.38541 160.86381 -226.87735 -481.14269 -2231.6308 0 53100 -2231.6317 -2231.6317 -6.2571674 13.674157 -24.293515 -8.1521445 -2231.6317 0 53200 -2231.6317 -2231.6317 -3.4449669 -0.87062669 -7.5244279 -1.9398461 -2231.6317 0 53300 -2231.6317 -2231.6317 0.86278008 0.6499732 1.445359 0.493008 -2231.6317 0 53400 -2231.6317 -2231.6317 -0.081211893 -0.039093294 -0.10737691 -0.097165475 -2231.6317 0 53488 -2231.6317 -2231.6317 -0.067959513 0.069942651 -0.21777938 -0.056041809 -2231.6317 0 Loop time of 1.22965 on 1 procs for 457 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.63084452 -2231.63174283 -2231.63174283 Force two-norm initial, final = 1.86147 0.000901467 Force max component initial, final = 1.58528 0.000717527 Final line search alpha, max atom move = 1 0.000717527 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71252 | 0.71252 | 0.71252 | 0.0 | 57.94 Neigh | 0.38473 | 0.38473 | 0.38473 | 0.0 | 31.29 Comm | 0.048191 | 0.048191 | 0.048191 | 0.0 | 3.92 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.05 Other | | 0.08351 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 202 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53488 -2231.7529 -2231.7529 -185.25661 167.84775 -235.09115 -488.52644 -2231.7529 0 53500 -2231.7536 -2231.7536 -129.91397 -345.87974 -156.34457 112.4824 -2231.7536 0 53600 -2231.7538 -2231.7538 -4.9942394 -4.5085074 -3.0566593 -7.4175515 -2231.7538 0 53700 -2231.7538 -2231.7538 0.043711846 -0.36104165 0.2724935 0.21968368 -2231.7538 0 53800 -2231.7538 -2231.7538 0.040066791 0.10783387 -0.11962991 0.13199642 -2231.7538 0 53900 -2231.7538 -2231.7538 0.054342444 0.11422399 0.042498088 0.0063052596 -2231.7538 0 54000 -2231.7538 -2231.7538 -0.047304156 0.20903724 -0.19583361 -0.1551161 -2231.7538 0 54100 -2231.7538 -2231.7538 0.060030949 0.036480288 0.1330022 0.010610355 -2231.7538 0 54200 -2231.7538 -2231.7538 0.00074969169 0.0010769775 0.00040345898 0.00076863857 -2231.7538 0 54231 -2231.7538 -2231.7538 -2.339459e-06 0.0004908113 -4.4953777e-06 -0.0004933343 -2231.7538 0 Loop time of 2.17165 on 1 procs for 743 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 = -2231.75287602 -2231.75380777 -2231.75380777 Force two-norm initial, final = 1.90063 2.81098e-06 Force max component initial, final = 1.60955 1.6254e-06 Final line search alpha, max atom move = 1 1.6254e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6315 | 1.6315 | 1.6315 | 0.0 | 75.13 Neigh | 0.2361 | 0.2361 | 0.2361 | 0.0 | 10.87 Comm | 0.090058 | 0.090058 | 0.090058 | 0.0 | 4.15 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.04 Other | | 0.2129 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 182 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54231 -2231.8765 -2231.8765 -187.40782 174.77962 -242.73951 -494.26357 -2231.8765 0 54300 -2231.8775 -2231.8775 -2.2574511 21.905613 -38.33174 9.6537736 -2231.8775 0 54400 -2231.8775 -2231.8775 1.0252968 1.4778183 0.17317701 1.4248952 -2231.8775 0 54500 -2231.8775 -2231.8775 -1.507193 1.7258186 -1.3213973 -4.9260004 -2231.8775 0 54600 -2231.8775 -2231.8775 -0.12027866 -0.03136063 -0.27607638 -0.053398981 -2231.8775 0 54700 -2231.8775 -2231.8775 0.22120385 -0.15033237 0.19618717 0.61775675 -2231.8775 0 54800 -2231.8775 -2231.8775 0.086845284 0.1167072 0.092984672 0.050843977 -2231.8775 0 54900 -2231.8775 -2231.8775 0.1310993 -0.05491797 0.20395942 0.24425643 -2231.8775 0 55000 -2231.8775 -2231.8775 -0.0011538808 0.00086191346 -0.0020540031 -0.0022695527 -2231.8775 0 55100 -2231.8775 -2231.8775 3.3115615e-05 -0.0012525079 0.00029820249 0.0010536522 -2231.8775 0 55107 -2231.8775 -2231.8775 1.659871e-05 4.9475432e-06 7.2980454e-05 -2.8131866e-05 -2231.8775 0 Loop time of 2.14463 on 1 procs for 876 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 = -2231.8765363 -2231.87748996 -2231.87748996 Force two-norm initial, final = 1.93438 1.2067e-06 Force max component initial, final = 1.62839 2.76404e-07 Final line search alpha, max atom move = 1 2.76404e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4017 | 1.4017 | 1.4017 | 0.0 | 65.36 Neigh | 0.4502 | 0.4502 | 0.4502 | 0.0 | 20.99 Comm | 0.097695 | 0.097695 | 0.097695 | 0.0 | 4.56 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.04 Other | | 0.1939 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 234 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55107 -2232.0014 -2232.0014 -188.98211 181.85216 -250.43526 -498.36324 -2232.0014 0 55200 -2232.0024 -2232.0024 -48.861812 -114.62497 -25.818198 -6.142269 -2232.0024 0 55300 -2232.0024 -2232.0024 1.8254912 0.59385971 3.1830618 1.6995522 -2232.0024 0 55400 -2232.0024 -2232.0024 0.027606751 -0.28616819 -0.018606335 0.38759477 -2232.0024 0 55500 -2232.0024 -2232.0024 -0.17372028 -0.18219824 -0.15690633 -0.18205627 -2232.0024 0 55554 -2232.0024 -2232.0024 -0.026918995 -0.070846518 -0.026595426 0.016684958 -2232.0024 0 Loop time of 1.25037 on 1 procs for 447 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 = -2232.00139832 -2232.00237099 -2232.00237099 Force two-norm initial, final = 1.96382 0.000335259 Force max component initial, final = 1.64184 0.000233387 Final line search alpha, max atom move = 1 0.000233387 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8239 | 0.8239 | 0.8239 | 0.0 | 65.89 Neigh | 0.29348 | 0.29348 | 0.29348 | 0.0 | 23.47 Comm | 0.037019 | 0.037019 | 0.037019 | 0.0 | 2.96 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.04 Other | | 0.09537 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 224 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55554 -2232.1272 -2232.1272 -233.84702 165.27331 -260.4294 -606.38497 -2232.1272 0 55600 -2232.1282 -2232.1282 13.741053 0.11497773 23.945141 17.163041 -2232.1282 0 55700 -2232.1283 -2232.1283 6.130489 9.5797736 5.9515356 2.860158 -2232.1283 0 55800 -2232.1283 -2232.1283 -0.11875379 -1.208034 -0.4429141 1.2946867 -2232.1283 0 55900 -2232.1283 -2232.1283 -0.11968167 -0.042447505 0.41242639 -0.7290239 -2232.1283 0 56000 -2232.1283 -2232.1283 0.13836562 0.12822485 0.093170682 0.19370132 -2232.1283 0 56100 -2232.1283 -2232.1283 0.034004022 0.022237712 0.040626489 0.039147864 -2232.1283 0 56200 -2232.1283 -2232.1283 0.021325962 0.082480483 0.0063841968 -0.024886794 -2232.1283 0 56258 -2232.1283 -2232.1283 -0.0082255779 -0.092020206 0.063788306 0.0035551657 -2232.1283 0 Loop time of 1.56282 on 1 procs for 704 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2232.12716366 -2232.12826229 -2232.12826229 Force two-norm initial, final = 2.26917 0.000371657 Force max component initial, final = 1.99764 0.000303125 Final line search alpha, max atom move = 1 0.000303125 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1014 | 1.1014 | 1.1014 | 0.0 | 70.48 Neigh | 0.28284 | 0.28284 | 0.28284 | 0.0 | 18.10 Comm | 0.047283 | 0.047283 | 0.047283 | 0.0 | 3.03 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.05 Other | | 0.1303 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 204 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56258 -2232.2535 -2232.2535 -190.33912 196.34191 -265.42269 -501.93658 -2232.2535 0 56300 -2232.2545 -2232.2545 31.058056 35.544017 43.410825 14.219325 -2232.2545 0 56400 -2232.2545 -2232.2545 4.539961 -1.1925467 -0.17282029 14.98525 -2232.2545 0 56500 -2232.2545 -2232.2545 -0.63636305 -0.41428424 0.12464255 -1.6194475 -2232.2545 0 56600 -2232.2545 -2232.2545 -0.024108544 -0.020674956 -0.031437704 -0.020212973 -2232.2545 0 56700 -2232.2545 -2232.2545 0.050972664 -0.069801992 0.10073957 0.12198041 -2232.2545 0 56800 -2232.2545 -2232.2545 0.0072096831 -0.0014085018 0.035010571 -0.01197302 -2232.2545 0 56900 -2232.2545 -2232.2545 -0.0014555592 -0.0076325846 0.0060318037 -0.0027658967 -2232.2545 0 56994 -2232.2545 -2232.2545 0.0018373701 -0.0085366526 0.021554953 -0.0075061901 -2232.2545 0 Loop time of 1.63826 on 1 procs for 736 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 = -2232.25354706 -2232.25453861 -2232.25453861 Force two-norm initial, final = 2.01003 9.49018e-05 Force max component initial, final = 1.65348 7.1005e-05 Final line search alpha, max atom move = 1 7.1005e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2249 | 1.2249 | 1.2249 | 0.0 | 74.77 Neigh | 0.17661 | 0.17661 | 0.17661 | 0.0 | 10.78 Comm | 0.080689 | 0.080689 | 0.080689 | 0.0 | 4.93 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.05 Other | | 0.1552 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 172 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56994 -2232.3796 -2232.3796 -189.67295 203.70524 -272.5187 -500.20539 -2232.3796 0 57000 -2232.3802 -2232.3802 -158.61297 -181.67126 -258.39274 -35.774907 -2232.3802 0 57100 -2232.3805 -2232.3805 -29.081219 -17.94029 -27.237004 -42.066362 -2232.3805 0 57200 -2232.3805 -2232.3805 0.21600338 -0.27675047 0.98224671 -0.057486092 -2232.3805 0 57300 -2232.3805 -2232.3805 -0.24897119 -0.44249795 -0.46795552 0.16353989 -2232.3805 0 57400 -2232.3805 -2232.3805 -0.90507308 -1.3648923 -0.52368088 -0.82664602 -2232.3805 0 57500 -2232.3805 -2232.3805 -0.12904652 0.040606037 -0.11716686 -0.31057873 -2232.3805 0 57600 -2232.3805 -2232.3805 0.0045166945 -0.1243445 0.028658675 0.1092359 -2232.3805 0 57700 -2232.3805 -2232.3805 -0.0017518549 -0.051701888 -0.21005641 0.25650273 -2232.3805 0 57724 -2232.3805 -2232.3805 0.0069733774 -0.06217946 0.19796564 -0.11486605 -2232.3805 0 Loop time of 1.59721 on 1 procs for 730 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 = -2232.37955027 -2232.38053844 -2232.38053844 Force two-norm initial, final = 2.02335 0.000785719 Force max component initial, final = 1.64772 0.000652104 Final line search alpha, max atom move = 1 0.000652104 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.198 | 1.198 | 1.198 | 0.0 | 75.01 Neigh | 0.15158 | 0.15158 | 0.15158 | 0.0 | 9.49 Comm | 0.06914 | 0.06914 | 0.06914 | 0.0 | 4.33 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.05 Other | | 0.1775 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57724 -2232.5047 -2232.5047 -188.15738 210.9814 -279.11823 -496.33532 -2232.5047 0 57800 -2232.5057 -2232.5057 11.476221 16.483516 22.880453 -4.9353059 -2232.5057 0 57900 -2232.5057 -2232.5057 -2.3323783 -15.477028 -7.3368275 15.816721 -2232.5057 0 58000 -2232.5057 -2232.5057 0.60751511 -0.063028861 2.4710392 -0.585465 -2232.5057 0 58100 -2232.5057 -2232.5057 -0.25000745 -0.22931778 -0.32240129 -0.19830327 -2232.5057 0 58200 -2232.5057 -2232.5057 0.0059092619 0.019371888 -0.0097571528 0.00811305 -2232.5057 0 58300 -2232.5057 -2232.5057 0.10719971 0.2254898 0.16086702 -0.064757679 -2232.5057 0 58400 -2232.5057 -2232.5057 0.011096564 0.01000547 0.0076665961 0.015617625 -2232.5057 0 58500 -2232.5057 -2232.5057 -3.7993211e-05 -1.9131515e-05 -8.8779035e-05 -6.069084e-06 -2232.5057 0 58600 -2232.5057 -2232.5057 -6.7364737e-05 -0.00012683414 2.0352018e-07 -7.5463585e-05 -2232.5057 0 58617 -2232.5057 -2232.5057 1.120354e-05 1.2047119e-05 1.1739518e-05 9.8239826e-06 -2232.5057 0 Loop time of 2.5627 on 1 procs for 893 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 = -2232.50471411 -2232.50569036 -2232.50569036 Force two-norm initial, final = 2.03037 6.54476e-08 Force max component initial, final = 1.63491 3.96801e-08 Final line search alpha, max atom move = 1 3.96801e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8729 | 1.8729 | 1.8729 | 0.0 | 73.08 Neigh | 0.43235 | 0.43235 | 0.43235 | 0.0 | 16.87 Comm | 0.078052 | 0.078052 | 0.078052 | 0.0 | 3.05 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.04 Other | | 0.1782 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 226 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58617 -2232.6284 -2232.6284 -185.74171 218.41067 -285.7786 -489.8572 -2232.6284 0 58700 -2232.6294 -2232.6294 -19.111 -27.629852 -13.611207 -16.091942 -2232.6294 0 58800 -2232.6294 -2232.6294 -13.734212 -7.6657543 -7.2756566 -26.261224 -2232.6294 0 58900 -2232.6294 -2232.6294 0.090308376 0.020449789 0.31467431 -0.064198974 -2232.6294 0 59000 -2232.6294 -2232.6294 -0.25563211 -0.14640941 -0.2602245 -0.36026241 -2232.6294 0 59100 -2232.6294 -2232.6294 -0.032418886 -0.0028572283 0.047296129 -0.14169556 -2232.6294 0 59200 -2232.6294 -2232.6294 -0.017020077 -0.014646301 -0.035278879 -0.0011350521 -2232.6294 0 59275 -2232.6294 -2232.6294 -0.0047210056 -0.0081267807 -0.013707522 0.0076712856 -2232.6294 0 Loop time of 2.26892 on 1 procs for 658 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 = -2232.62842595 -2232.62938195 -2232.62938195 Force two-norm initial, final = 2.03111 8.97673e-05 Force max component initial, final = 1.61351 4.51499e-05 Final line search alpha, max atom move = 1 4.51499e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6542 | 1.6542 | 1.6542 | 0.0 | 72.91 Neigh | 0.37056 | 0.37056 | 0.37056 | 0.0 | 16.33 Comm | 0.045928 | 0.045928 | 0.045928 | 0.0 | 2.02 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.03 Other | | 0.1973 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 192 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59275 -2232.75 -2232.75 -182.35547 225.79394 -291.90662 -480.95373 -2232.75 0 59300 -2232.7508 -2232.7508 -8.1569045 -28.390372 100.41538 -96.495717 -2232.7508 0 59400 -2232.751 -2232.751 1.9895858 -1.2576205 5.1111657 2.1152121 -2232.751 0 59500 -2232.751 -2232.751 4.7663711 8.7323009 -0.48265874 6.0494712 -2232.751 0 59600 -2232.751 -2232.751 0.0096149945 0.033423875 0.0121061 -0.016684991 -2232.751 0 59700 -2232.751 -2232.751 -0.087504143 -0.24075346 -0.025737293 0.0039783193 -2232.751 0 59710 -2232.751 -2232.751 -0.073525515 -0.10831167 -0.085028387 -0.027236492 -2232.751 0 Loop time of 1.82275 on 1 procs for 435 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 = -2232.75003315 -2232.75095932 -2232.75095932 Force two-norm initial, final = 2.02518 0.000676831 Force max component initial, final = 1.58413 0.000356725 Final line search alpha, max atom move = 1 0.000356725 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.145 | 1.145 | 1.145 | 0.0 | 62.82 Neigh | 0.48728 | 0.48728 | 0.48728 | 0.0 | 26.73 Comm | 0.055172 | 0.055172 | 0.055172 | 0.0 | 3.03 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.03 Other | | 0.1346 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 206 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59710 -2232.8688 -2232.8688 -178.00795 233.09249 -297.70581 -469.41052 -2232.8688 0 59800 -2232.8697 -2232.8697 10.322068 11.114444 8.5851618 11.266599 -2232.8697 0 59900 -2232.8697 -2232.8697 0.050767882 -0.40230525 0.54572331 0.0088855871 -2232.8697 0 60000 -2232.8697 -2232.8697 0.45153984 -0.24549325 0.72158343 0.87852932 -2232.8697 0 60100 -2232.8697 -2232.8697 -0.11183279 0.0019268086 -0.19499379 -0.14243138 -2232.8697 0 60181 -2232.8697 -2232.8697 0.0080473642 0.0061568321 0.0053245497 0.012660711 -2232.8697 0 Loop time of 1.77982 on 1 procs for 471 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 = -2232.86884078 -2232.86972737 -2232.86972737 Force two-norm initial, final = 2.01252 0.000115594 Force max component initial, final = 1.54606 4.16999e-05 Final line search alpha, max atom move = 1 4.16999e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1934 | 1.1934 | 1.1934 | 0.0 | 67.05 Neigh | 0.33564 | 0.33564 | 0.33564 | 0.0 | 18.86 Comm | 0.089684 | 0.089684 | 0.089684 | 0.0 | 5.04 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.03 Other | | 0.1605 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 158 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60181 -2232.9841 -2232.9841 -172.42686 240.58985 -302.91286 -454.95758 -2232.9841 0 60200 -2232.9848 -2232.9848 69.695209 133.25346 -35.770182 111.60235 -2232.9848 0 60300 -2232.9849 -2232.9849 -9.8698941 -0.78492697 -12.441528 -16.383228 -2232.9849 0 60400 -2232.9849 -2232.9849 -0.74058472 -0.4581038 -0.56677828 -1.1968721 -2232.9849 0 60500 -2232.985 -2232.985 -0.17250022 0.23175943 -0.30349549 -0.44576459 -2232.985 0 60600 -2232.985 -2232.985 -0.17173446 -0.1188972 -0.030323523 -0.36598265 -2232.985 0 60700 -2232.985 -2232.985 -0.10398178 -0.16649536 0.099898962 -0.24534894 -2232.985 0 60740 -2232.985 -2232.985 -0.028901463 0.0031601919 -0.12903263 0.039168047 -2232.985 0 Loop time of 1.59349 on 1 procs for 559 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 = -2232.98411189 -2232.98495046 -2232.98495046 Force two-norm initial, final = 1.99279 0.000563658 Force max component initial, final = 1.49841 0.000424968 Final line search alpha, max atom move = 1 0.000424968 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0972 | 1.0972 | 1.0972 | 0.0 | 68.86 Neigh | 0.26822 | 0.26822 | 0.26822 | 0.0 | 16.83 Comm | 0.051348 | 0.051348 | 0.051348 | 0.0 | 3.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.04 Other | | 0.176 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48542 ave 48542 max 48542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48542 Ave neighs/atom = 418.466 Neighbor list builds = 198 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60740 -2233.0952 -2233.0952 -176.85523 222.09011 -313.43587 -439.21993 -2233.0952 0 60800 -2233.0959 -2233.0959 -6.5082839 -25.510748 0.15747847 5.8284176 -2233.0959 0 60900 -2233.0959 -2233.0959 2.0318714 22.582172 -21.119719 4.6331611 -2233.0959 0 61000 -2233.0959 -2233.0959 -0.50097662 -1.3399763 -0.78839883 0.62544526 -2233.0959 0 61100 -2233.0959 -2233.0959 -0.0036495559 -0.01368787 -0.043824845 0.046564047 -2233.0959 0 61200 -2233.0959 -2233.0959 0.15234173 0.017238764 0.089785883 0.35000054 -2233.0959 0 61300 -2233.0959 -2233.0959 -0.01098934 -0.064549338 -0.027584578 0.059165894 -2233.0959 0 61400 -2233.0959 -2233.0959 0.0051978916 -0.040656587 -0.013303153 0.069553414 -2233.0959 0 61500 -2233.0959 -2233.0959 -0.00067609888 0.0017525551 -0.0046687008 0.00088784905 -2233.0959 0 61566 -2233.0959 -2233.0959 -0.0012620653 -0.00079993913 -0.0052588301 0.0022725734 -2233.0959 0 Loop time of 2.67893 on 1 procs for 826 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.09516542 -2233.0959481 -2233.0959481 Force two-norm initial, final = 1.94655 1.91537e-05 Force max component initial, final = 1.44653 1.73194e-05 Final line search alpha, max atom move = 1 1.73194e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8348 | 1.8348 | 1.8348 | 0.0 | 68.49 Neigh | 0.44792 | 0.44792 | 0.44792 | 0.0 | 16.72 Comm | 0.089283 | 0.089283 | 0.089283 | 0.0 | 3.33 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.04 Other | | 0.3058 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 198 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61566 -2233.2012 -2233.2012 -158.07663 255.02647 -312.1444 -417.11197 -2233.2012 0 61600 -2233.2018 -2233.2018 -2.0782062 -15.711268 -8.9683939 18.445044 -2233.2018 0 61700 -2233.2019 -2233.2019 -2.9361989 -1.8953199 -1.2754185 -5.6378584 -2233.2019 0 61800 -2233.2019 -2233.2019 -1.2062759 -0.92975962 -0.48860516 -2.2004629 -2233.2019 0 61900 -2233.2019 -2233.2019 -0.11603475 -0.22136132 0.03387732 -0.16062025 -2233.2019 0 62000 -2233.2019 -2233.2019 -0.0033855937 0.28435197 0.31454468 -0.60905343 -2233.2019 0 62050 -2233.2019 -2233.2019 0.10630846 0.19118204 0.078060228 0.049683104 -2233.2019 0 Loop time of 1.71752 on 1 procs for 484 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 = -2233.20116138 -2233.20187723 -2233.20187723 Force two-norm initial, final = 1.93285 0.000756152 Force max component initial, final = 1.37367 0.000629575 Final line search alpha, max atom move = 1 0.000629575 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2115 | 1.2115 | 1.2115 | 0.0 | 70.54 Neigh | 0.30786 | 0.30786 | 0.30786 | 0.0 | 17.92 Comm | 0.07512 | 0.07512 | 0.07512 | 0.0 | 4.37 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.04 Other | | 0.1223 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 174 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62050 -2233.3012 -2233.3012 -148.91492 262.39494 -315.81488 -393.32482 -2233.3012 0 62100 -2233.3018 -2233.3018 -52.537995 -44.014402 -20.265648 -93.333937 -2233.3018 0 62200 -2233.3018 -2233.3018 4.4392589 12.728035 12.635069 -12.045328 -2233.3018 0 62300 -2233.3018 -2233.3018 -0.29290024 -0.35939697 -0.27662673 -0.24267703 -2233.3018 0 62400 -2233.3018 -2233.3018 0.0016001974 -0.13580395 0.17030753 -0.029702986 -2233.3018 0 62500 -2233.3018 -2233.3018 0.0039323261 -0.0037154953 0.014442923 0.0010695505 -2233.3018 0 62555 -2233.3018 -2233.3018 0.0024566596 0.0083088094 -0.015519714 0.014580883 -2233.3018 0 Loop time of 1.46338 on 1 procs for 505 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 = -2233.30118934 -2233.30183373 -2233.30183373 Force two-norm initial, final = 1.89302 7.6495e-05 Force max component initial, final = 1.2953 5.11097e-05 Final line search alpha, max atom move = 1 5.11097e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96455 | 0.96455 | 0.96455 | 0.0 | 65.91 Neigh | 0.32702 | 0.32702 | 0.32702 | 0.0 | 22.35 Comm | 0.062784 | 0.062784 | 0.062784 | 0.0 | 4.29 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.04 Other | | 0.1082 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48622 ave 48622 max 48622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48622 Ave neighs/atom = 419.155 Neighbor list builds = 168 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62555 -2233.3944 -2233.3944 -138.69578 269.25857 -319.06642 -366.27948 -2233.3944 0 62600 -2233.3949 -2233.3949 -1.225134 -19.084035 0.88027603 14.528357 -2233.3949 0 62700 -2233.3949 -2233.3949 2.4722975 5.5372154 2.1238915 -0.24421443 -2233.3949 0 62800 -2233.3949 -2233.3949 -0.0055021902 -1.0697933 -0.05243944 1.1057261 -2233.3949 0 62900 -2233.3949 -2233.3949 0.25976682 0.59670088 0.13334884 0.049250735 -2233.3949 0 63000 -2233.3949 -2233.3949 0.00067951064 0.0085540464 0.00033095677 -0.0068464713 -2233.3949 0 63100 -2233.3949 -2233.3949 -0.00032320597 -4.4423924e-05 -0.00028339946 -0.00064179452 -2233.3949 0 63113 -2233.3949 -2233.3949 0.00022740148 -0.0018743185 0.0023532098 0.00020331313 -2233.3949 0 Loop time of 1.43428 on 1 procs for 558 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 = -2233.3943804 -2233.3949457 -2233.3949457 Force two-norm initial, final = 1.84726 1.02832e-05 Force max component initial, final = 1.2062 7.74943e-06 Final line search alpha, max atom move = 1 7.74943e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98754 | 0.98754 | 0.98754 | 0.0 | 68.85 Neigh | 0.28001 | 0.28001 | 0.28001 | 0.0 | 19.52 Comm | 0.04214 | 0.04214 | 0.04214 | 0.0 | 2.94 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.05 Other | | 0.1237 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48622 ave 48622 max 48622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48622 Ave neighs/atom = 419.155 Neighbor list builds = 158 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63113 -2233.4798 -2233.4798 -127.07036 276.11602 -321.55743 -335.76968 -2233.4798 0 63200 -2233.4803 -2233.4803 5.3137622 18.639298 -3.5574912 0.85947956 -2233.4803 0 63300 -2233.4803 -2233.4803 0.40032547 0.053646753 0.20444407 0.9428856 -2233.4803 0 63400 -2233.4803 -2233.4803 0.28282948 0.064435542 0.11270786 0.67134503 -2233.4803 0 63500 -2233.4803 -2233.4803 0.11263342 0.14096885 0.10479971 0.092131697 -2233.4803 0 63600 -2233.4803 -2233.4803 0.036856177 0.0073018406 0.16679997 -0.063533275 -2233.4803 0 63700 -2233.4803 -2233.4803 0.06040387 0.065355352 0.061403411 0.054452848 -2233.4803 0 63800 -2233.4803 -2233.4803 0.00031667538 0.014961748 -0.014863551 0.00085182911 -2233.4803 0 63900 -2233.4803 -2233.4803 -3.6331556e-05 -0.00042074819 0.00026423288 4.7520635e-05 -2233.4803 0 63994 -2233.4803 -2233.4803 -2.2646168e-08 -2.262675e-07 1.8410622e-07 -2.5777219e-08 -2233.4803 0 Loop time of 2.2455 on 1 procs for 881 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.47983545 -2233.48031894 -2233.48031894 Force two-norm initial, final = 1.79643 9.79522e-10 Force max component initial, final = 1.1057 7.45054e-10 Final line search alpha, max atom move = 1 7.45054e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6713 | 1.6713 | 1.6713 | 0.0 | 74.43 Neigh | 0.28974 | 0.28974 | 0.28974 | 0.0 | 12.90 Comm | 0.091477 | 0.091477 | 0.091477 | 0.0 | 4.07 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.05 Other | | 0.1917 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48630 ave 48630 max 48630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48630 Ave neighs/atom = 419.224 Neighbor list builds = 188 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63994 -2233.5566 -2233.5566 -114.11772 282.76406 -323.38119 -301.73604 -2233.5566 0 64000 -2233.5569 -2233.5569 -223.52427 -163.7287 -421.35781 -85.486296 -2233.5569 0 64100 -2233.557 -2233.557 -10.770349 -17.470302 -11.116069 -3.724677 -2233.557 0 64200 -2233.557 -2233.557 0.5933374 -0.11513059 0.6658737 1.2292691 -2233.557 0 64265 -2233.557 -2233.557 0.091875343 -0.011623247 0.15613102 0.13111825 -2233.557 0 Loop time of 1.19644 on 1 procs for 271 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 = -2233.55664378 -2233.55704396 -2233.55704396 Force two-norm initial, final = 1.74183 0.00078335 Force max component initial, final = 1.06488 0.000514139 Final line search alpha, max atom move = 1 0.000514139 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5847 | 0.5847 | 0.5847 | 0.0 | 48.87 Neigh | 0.49577 | 0.49577 | 0.49577 | 0.0 | 41.44 Comm | 0.055796 | 0.055796 | 0.055796 | 0.0 | 4.66 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.03 Other | | 0.05978 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48630 ave 48630 max 48630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48630 Ave neighs/atom = 419.224 Neighbor list builds = 174 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64265 -2233.6239 -2233.6239 -99.738554 289.13181 -324.32484 -264.02264 -2233.6239 0 64300 -2233.6242 -2233.6242 -3.9059439 2.2591421 -6.4076302 -7.5693437 -2233.6242 0 64400 -2233.6242 -2233.6242 -0.80665034 -2.2286473 1.1450288 -1.3363326 -2233.6242 0 64500 -2233.6242 -2233.6242 0.082566957 -0.16064422 -0.0036006129 0.41194571 -2233.6242 0 64554 -2233.6242 -2233.6242 -0.14377578 -0.084976491 -0.22496651 -0.12138435 -2233.6242 0 Loop time of 1.16937 on 1 procs for 289 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 = -2233.62388736 -2233.62420454 -2233.62420454 Force two-norm initial, final = 1.68463 0.000931094 Force max component initial, final = 1.06796 0.000740802 Final line search alpha, max atom move = 1 0.000740802 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80778 | 0.80778 | 0.80778 | 0.0 | 69.08 Neigh | 0.20648 | 0.20648 | 0.20648 | 0.0 | 17.66 Comm | 0.068598 | 0.068598 | 0.068598 | 0.0 | 5.87 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.03 Other | | 0.0861 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48630 ave 48630 max 48630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48630 Ave neighs/atom = 419.224 Neighbor list builds = 138 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64554 -2233.6806 -2233.6806 -84.350468 295.10331 -325.03255 -223.12217 -2233.6806 0 64600 -2233.6809 -2233.6809 -7.6395159 -9.5375433 3.1991115 -16.580116 -2233.6809 0 64700 -2233.6809 -2233.6809 0.71944119 -0.30439772 1.3343736 1.1283477 -2233.6809 0 64800 -2233.6809 -2233.6809 -0.17098381 -0.19631036 0.30514638 -0.62178744 -2233.6809 0 64900 -2233.6809 -2233.6809 0.057372988 0.061120888 -0.052732605 0.16373068 -2233.6809 0 65000 -2233.6809 -2233.6809 -0.012212327 -0.031253945 -0.04293048 0.037547443 -2233.6809 0 65003 -2233.6809 -2233.6809 -0.00051292914 -0.083056953 0.064030977 0.017487189 -2233.6809 0 Loop time of 1.5934 on 1 procs for 449 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 = -2233.68064643 -2233.68088714 -2233.68088714 Force two-norm initial, final = 1.62928 0.000402461 Force max component initial, final = 1.07027 0.000273474 Final line search alpha, max atom move = 1 0.000273474 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1468 | 1.1468 | 1.1468 | 0.0 | 71.97 Neigh | 0.21378 | 0.21378 | 0.21378 | 0.0 | 13.42 Comm | 0.060693 | 0.060693 | 0.060693 | 0.0 | 3.81 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.03 Other | | 0.1715 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48630 ave 48630 max 48630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48630 Ave neighs/atom = 419.224 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65003 -2233.726 -2233.726 -67.269155 300.77256 -324.28281 -178.29722 -2233.726 0 65100 -2233.7262 -2233.7262 -0.25830134 -3.025704 1.1881667 1.0626333 -2233.7262 0 65200 -2233.7262 -2233.7262 0.06067545 -0.29561783 0.51436652 -0.036722345 -2233.7262 0 65300 -2233.7262 -2233.7262 -0.10720186 -0.2503075 -0.26462024 0.19332217 -2233.7262 0 65400 -2233.7262 -2233.7262 -0.00024921978 9.5008201e-05 -0.0014609517 0.00061828416 -2233.7262 0 65464 -2233.7262 -2233.7262 -4.6567088e-05 -8.5117402e-05 9.9182803e-05 -0.00015376667 -2233.7262 0 Loop time of 1.54615 on 1 procs for 461 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 = -2233.72602111 -2233.72619208 -2233.72619208 Force two-norm initial, final = 1.57535 1.35901e-06 Force max component initial, final = 1.06779 5.0632e-07 Final line search alpha, max atom move = 1 5.0632e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1081 | 1.1081 | 1.1081 | 0.0 | 71.67 Neigh | 0.20991 | 0.20991 | 0.20991 | 0.0 | 13.58 Comm | 0.0477 | 0.0477 | 0.0477 | 0.0 | 3.09 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.03 Other | | 0.1798 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48630 ave 48630 max 48630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48630 Ave neighs/atom = 419.224 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65464 -2233.7591 -2233.7591 -49.047899 306.07797 -323.06589 -130.15578 -2233.7591 0 65500 -2233.7592 -2233.7592 13.72633 14.917276 15.952565 10.30915 -2233.7592 0 65600 -2233.7592 -2233.7592 -2.2398397 2.135433 -5.7052833 -3.1496688 -2233.7592 0 65700 -2233.7592 -2233.7592 -0.0015815648 -0.13814707 0.095460792 0.037941588 -2233.7592 0 65800 -2233.7592 -2233.7592 -0.068242988 -0.1341723 0.10214688 -0.17270354 -2233.7592 0 65871 -2233.7592 -2233.7592 0.0026001544 0.00081298771 0.026992772 -0.020005296 -2233.7592 0 Loop time of 1.02796 on 1 procs for 407 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 = -2233.75913208 -2233.75924536 -2233.75924536 Force two-norm initial, final = 1.52956 0.000165638 Force max component initial, final = 1.06377 8.88828e-05 Final line search alpha, max atom move = 1 8.88828e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75527 | 0.75527 | 0.75527 | 0.0 | 73.47 Neigh | 0.1172 | 0.1172 | 0.1172 | 0.0 | 11.40 Comm | 0.044935 | 0.044935 | 0.044935 | 0.0 | 4.37 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.05 Other | | 0.11 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48630 ave 48630 max 48630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48630 Ave neighs/atom = 419.224 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65871 -2233.7791 -2233.7791 -29.593505 310.79393 -320.92063 -78.653819 -2233.7791 0 65900 -2233.7792 -2233.7792 -5.2287223 -7.7482814 -4.0702666 -3.8676191 -2233.7792 0 66000 -2233.7792 -2233.7792 0.88496074 1.2843808 0.95808059 0.4124208 -2233.7792 0 66100 -2233.7792 -2233.7792 -0.07414506 -0.050309373 -0.081214905 -0.090910903 -2233.7792 0 66200 -2233.7792 -2233.7792 0.0048426843 0.0063978345 0.010104972 -0.0019747537 -2233.7792 0 66300 -2233.7792 -2233.7792 0.00018603478 9.2212982e-05 -0.0015358491 0.0020017404 -2233.7792 0 66400 -2233.7792 -2233.7792 -6.7061436e-05 0.00040475358 -0.00020970672 -0.00039623116 -2233.7792 0 66411 -2233.7792 -2233.7792 3.8002089e-06 -2.1791394e-05 6.1420386e-05 -2.8228365e-05 -2233.7792 0 Loop time of 1.5284 on 1 procs for 540 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 = -2233.7791401 -2233.77921153 -2233.77921153 Force two-norm initial, final = 1.49467 2.98695e-07 Force max component initial, final = 1.05669 2.02246e-07 Final line search alpha, max atom move = 1 2.02246e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1771 | 1.1771 | 1.1771 | 0.0 | 77.01 Neigh | 0.096178 | 0.096178 | 0.096178 | 0.0 | 6.29 Comm | 0.067376 | 0.067376 | 0.067376 | 0.0 | 4.41 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.04 Other | | 0.187 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66411 -2233.7853 -2233.7853 -8.9835074 314.93989 -317.98498 -23.905424 -2233.7853 0 66500 -2233.7853 -2233.7853 -0.56262552 -0.079731317 -0.58814478 -1.0200005 -2233.7853 0 66600 -2233.7853 -2233.7853 -0.18002929 0.26381473 -0.50966343 -0.29423916 -2233.7853 0 66700 -2233.7853 -2233.7853 -0.084689801 0.3844414 -0.55064173 -0.087869079 -2233.7853 0 66800 -2233.7853 -2233.7853 -0.0033926567 -0.011999165 -0.0054131948 0.00723439 -2233.7853 0 66900 -2233.7853 -2233.7853 -3.6746602e-05 0.00013333195 4.5657302e-05 -0.00028922906 -2233.7853 0 67000 -2233.7853 -2233.7853 3.1205152e-05 3.8208488e-06 5.2194602e-05 3.7600005e-05 -2233.7853 0 67100 -2233.7853 -2233.7853 -2.3600485e-06 -8.8475266e-08 -6.7701627e-06 -2.2150747e-07 -2233.7853 0 67111 -2233.7853 -2233.7853 -1.4202242e-06 -7.5566728e-07 -3.8389578e-07 -3.1211094e-06 -2233.7853 0 Loop time of 1.51825 on 1 procs for 700 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 = -2233.78525764 -2233.78530703 -2233.78530703 Force two-norm initial, final = 1.47584 1.07975e-08 Force max component initial, final = 1.04702 1.02768e-08 Final line search alpha, max atom move = 1 1.02768e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2993 | 1.2993 | 1.2993 | 0.0 | 85.58 Neigh | 0.049889 | 0.049889 | 0.049889 | 0.0 | 3.29 Comm | 0.039623 | 0.039623 | 0.039623 | 0.0 | 2.61 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.05 Other | | 0.1285 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67111 -2233.7781 -2233.7781 10.730551 -314.86748 318.55317 28.505966 -2233.7781 0 67200 -2233.7781 -2233.7781 0.26916072 0.64463771 0.34394329 -0.18109884 -2233.7781 0 67300 -2233.7781 -2233.7781 0.093324033 0.28645477 -0.3139126 0.30742993 -2233.7781 0 67400 -2233.7781 -2233.7781 0.15510219 0.70824226 -0.10191544 -0.14102025 -2233.7781 0 67500 -2233.7781 -2233.7781 -0.081751842 -0.15104623 -0.028366458 -0.065842835 -2233.7781 0 67600 -2233.7781 -2233.7781 -0.037801154 -0.06130368 -0.02366711 -0.028432673 -2233.7781 0 67700 -2233.7781 -2233.7781 -0.0025604966 0.00091205279 -0.0066654689 -0.0019280738 -2233.7781 0 67728 -2233.7781 -2233.7781 -0.0035463719 -0.0051119666 -0.0013481776 -0.0041789717 -2233.7781 0 Loop time of 1.50019 on 1 procs for 617 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 = -2233.77809803 -2233.77814836 -2233.77814836 Force two-norm initial, final = 1.47792 3.00146e-05 Force max component initial, final = 1.04889 1.68328e-05 Final line search alpha, max atom move = 1 1.68328e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1725 | 1.1725 | 1.1725 | 0.0 | 78.15 Neigh | 0.04456 | 0.04456 | 0.04456 | 0.0 | 2.97 Comm | 0.052936 | 0.052936 | 0.052936 | 0.0 | 3.53 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.05 Other | | 0.2293 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67728 -2233.7571 -2233.7571 31.314778 -311.2002 322.0174 83.127137 -2233.7571 0 67800 -2233.7572 -2233.7572 -0.70919729 -0.644737 -1.8975484 0.41469353 -2233.7572 0 67900 -2233.7572 -2233.7572 0.0082426644 -1.0440881 0.42031754 0.64849857 -2233.7572 0 68000 -2233.7572 -2233.7572 -0.090573077 -0.43940392 -0.021097099 0.18878179 -2233.7572 0 68100 -2233.7572 -2233.7572 0.052899251 0.046047844 0.040191885 0.072458024 -2233.7572 0 68197 -2233.7572 -2233.7572 0.00082328942 0.0013533553 -0.00037342896 0.0014899419 -2233.7572 0 Loop time of 0.866656 on 1 procs for 469 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 = -2233.75711239 -2233.75718649 -2233.75718649 Force two-norm initial, final = 1.50087 6.81736e-06 Force max component initial, final = 1.0603 4.90589e-06 Final line search alpha, max atom move = 1 4.90589e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66939 | 0.66939 | 0.66939 | 0.0 | 77.24 Neigh | 0.07629 | 0.07629 | 0.07629 | 0.0 | 8.80 Comm | 0.0285 | 0.0285 | 0.0285 | 0.0 | 3.29 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.06 Other | | 0.09187 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68197 -2233.7231 -2233.7231 50.794976 -306.90669 324.61337 134.67825 -2233.7231 0 68200 -2233.7231 -2233.7231 14.009485 5.6605172 13.355781 23.012158 -2233.7231 0 68300 -2233.7232 -2233.7232 -0.7428874 1.6421933 -6.2769139 2.4060584 -2233.7232 0 68400 -2233.7232 -2233.7232 0.008040723 0.092195098 -0.13577106 0.067698136 -2233.7232 0 68500 -2233.7232 -2233.7232 -0.0061871308 0.0081746646 -0.0018615602 -0.024874497 -2233.7232 0 68600 -2233.7232 -2233.7232 1.4145153e-05 1.3055227e-05 1.5364532e-05 1.4015701e-05 -2233.7232 0 68617 -2233.7232 -2233.7232 -2.4192787e-06 -3.4327096e-06 -1.4759122e-06 -2.3492144e-06 -2233.7232 0 Loop time of 1.45548 on 1 procs for 420 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.72309153 -2233.72320915 -2233.72320915 Force two-norm initial, final = 1.53931 1.63698e-08 Force max component initial, final = 1.06885 1.13035e-08 Final line search alpha, max atom move = 1 1.13035e-08 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0887 | 1.0887 | 1.0887 | 0.0 | 74.80 Neigh | 0.19395 | 0.19395 | 0.19395 | 0.0 | 13.33 Comm | 0.04598 | 0.04598 | 0.04598 | 0.0 | 3.16 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.03 Other | | 0.1262 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68617 -2233.6769 -2233.6769 69.07822 -302.06785 326.3415 182.96102 -2233.6769 0 68700 -2233.6771 -2233.6771 1.3311695 3.0368179 -1.7470092 2.7036997 -2233.6771 0 68800 -2233.6771 -2233.6771 -0.048234037 -0.28555353 0.157247 -0.016395578 -2233.6771 0 68900 -2233.6771 -2233.6771 -1.3007311e-05 -3.0787838e-05 6.2336226e-05 -7.0570321e-05 -2233.6771 0 68923 -2233.6771 -2233.6771 5.480608e-06 3.7607218e-05 1.5339787e-05 -3.650518e-05 -2233.6771 0 Loop time of 0.686495 on 1 procs for 306 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 = -2233.6768781 -2233.67705489 -2233.67705489 Force two-norm initial, final = 1.58865 4.9039e-07 Force max component initial, final = 1.07455 1.23838e-07 Final line search alpha, max atom move = 1 1.23838e-07 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47442 | 0.47442 | 0.47442 | 0.0 | 69.11 Neigh | 0.12393 | 0.12393 | 0.12393 | 0.0 | 18.05 Comm | 0.022944 | 0.022944 | 0.022944 | 0.0 | 3.34 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.05 Other | | 0.06478 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68923 -2233.6194 -2233.6194 86.109523 -296.73676 327.21535 227.84998 -2233.6194 0 69000 -2233.6196 -2233.6196 0.26357889 -0.29655933 2.0809713 -0.99367534 -2233.6196 0 69100 -2233.6196 -2233.6196 -0.34249595 -0.33592899 -0.21335798 -0.47820088 -2233.6196 0 69198 -2233.6196 -2233.6196 0.066870513 0.2385526 -0.024508701 -0.013432361 -2233.6196 0 Loop time of 0.937816 on 1 procs for 275 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 = -2233.61935216 -2233.61959975 -2233.61959975 Force two-norm initial, final = 1.64459 0.000797006 Force max component initial, final = 1.07744 0.000785546 Final line search alpha, max atom move = 1 0.000785546 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66049 | 0.66049 | 0.66049 | 0.0 | 70.43 Neigh | 0.16085 | 0.16085 | 0.16085 | 0.0 | 17.15 Comm | 0.03967 | 0.03967 | 0.03967 | 0.0 | 4.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.04 Other | | 0.0764 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69198 -2233.5514 -2233.5514 101.91162 -290.73622 327.23077 269.2403 -2233.5514 0 69200 -2233.5515 -2233.5515 -13.070967 24.092521 -15.522261 -47.783161 -2233.5515 0 69300 -2233.5517 -2233.5517 3.2656521 1.0222077 6.5898453 2.1849032 -2233.5517 0 69400 -2233.5517 -2233.5517 -0.66862106 -0.7452884 -0.60158642 -0.65898837 -2233.5517 0 69500 -2233.5517 -2233.5517 -0.068992028 -0.20848433 -0.23587892 0.23738716 -2233.5517 0 69600 -2233.5517 -2233.5517 -0.015041699 -0.19782874 -0.035443171 0.18814681 -2233.5517 0 69700 -2233.5517 -2233.5517 -0.01704755 0.048432747 -0.0047018741 -0.094873522 -2233.5517 0 69800 -2233.5517 -2233.5517 -0.00160987 -0.034028026 -0.026231562 0.055429978 -2233.5517 0 Loop time of 1.00448 on 1 procs for 602 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 = -2233.55141852 -2233.55174447 -2233.55174447 Force two-norm initial, final = 1.70296 0.000273733 Force max component initial, final = 1.07751 0.00018252 Final line search alpha, max atom move = 1 0.00018252 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77278 | 0.77278 | 0.77278 | 0.0 | 76.93 Neigh | 0.11384 | 0.11384 | 0.11384 | 0.0 | 11.33 Comm | 0.035843 | 0.035843 | 0.035843 | 0.0 | 3.57 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.06 Other | | 0.08128 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69800 -2233.474 -2233.474 116.25729 -284.87644 326.46567 307.18264 -2233.474 0 69900 -2233.4744 -2233.4744 2.4572713 1.5678949 3.3705086 2.4334103 -2233.4744 0 70000 -2233.4744 -2233.4744 0.084201491 0.037555257 0.18941064 0.025638579 -2233.4744 0 70087 -2233.4744 -2233.4744 0.002176064 0.001915185 0.004106346 0.00050666115 -2233.4744 0 Loop time of 0.577182 on 1 procs for 287 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 = -2233.47399375 -2233.47440267 -2233.47440267 Force two-norm initial, final = 1.76246 1.55275e-05 Force max component initial, final = 1.07501 1.35215e-05 Final line search alpha, max atom move = 1 1.35215e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38199 | 0.38199 | 0.38199 | 0.0 | 66.18 Neigh | 0.11834 | 0.11834 | 0.11834 | 0.0 | 20.50 Comm | 0.021803 | 0.021803 | 0.021803 | 0.0 | 3.78 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.05 Other | | 0.05469 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70087 -2233.388 -2233.388 129.34372 -278.39274 324.96233 341.46158 -2233.388 0 70100 -2233.3884 -2233.3884 46.561528 124.27714 -23.795609 39.203049 -2233.3884 0 70200 -2233.3885 -2233.3885 1.2149015 -0.56461307 3.0850861 1.1242315 -2233.3885 0 70300 -2233.3885 -2233.3885 -1.5217811 -2.1444475 -1.3280382 -1.0928577 -2233.3885 0 70400 -2233.3885 -2233.3885 0.00021023404 -0.00065271787 3.6314107e-05 0.0012471059 -2233.3885 0 70478 -2233.3885 -2233.3885 -2.018372e-05 -0.00024204231 1.4036641e-05 0.00016745451 -2233.3885 0 Loop time of 0.921114 on 1 procs for 391 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 = -2233.38799688 -2233.38849004 -2233.38849004 Force two-norm initial, final = 1.81891 9.75958e-07 Force max component initial, final = 1.12442 7.97086e-07 Final line search alpha, max atom move = 1 7.97086e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62241 | 0.62241 | 0.62241 | 0.0 | 67.57 Neigh | 0.17568 | 0.17568 | 0.17568 | 0.0 | 19.07 Comm | 0.064701 | 0.064701 | 0.064701 | 0.0 | 7.02 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.05 Other | | 0.0578 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 Neighbor list builds = 164 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70478 -2233.2943 -2233.2943 141.09623 -271.6825 322.69123 372.27995 -2233.2943 0 70500 -2233.2948 -2233.2948 2.1991422 -7.332469 4.3518056 9.57809 -2233.2948 0 70600 -2233.2949 -2233.2949 1.9467054 4.2071628 -0.76411337 2.3970667 -2233.2949 0 70700 -2233.2949 -2233.2949 -0.11299256 -0.087463721 -0.1169914 -0.13452255 -2233.2949 0 70800 -2233.2949 -2233.2949 0.0046415359 -0.076353536 -0.041682692 0.13196084 -2233.2949 0 70900 -2233.2949 -2233.2949 0.00016052663 0.00024474335 4.0258467e-05 0.00019657807 -2233.2949 0 71000 -2233.2949 -2233.2949 -3.0823143e-08 1.6367975e-07 6.0094353e-07 -8.5709271e-07 -2233.2949 0 71097 -2233.2949 -2233.2949 2.7021672e-08 -5.1068065e-08 3.1496862e-08 1.0063622e-07 -2233.2949 0 Loop time of 1.29591 on 1 procs for 619 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 = -2233.29433911 -2233.29491471 -2233.29491471 Force two-norm initial, final = 1.87139 4.28802e-10 Force max component initial, final = 1.22593 3.31395e-10 Final line search alpha, max atom move = 1 3.31395e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94997 | 0.94997 | 0.94997 | 0.0 | 73.31 Neigh | 0.15046 | 0.15046 | 0.15046 | 0.0 | 11.61 Comm | 0.05654 | 0.05654 | 0.05654 | 0.0 | 4.36 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.016733 | 0.016733 | 0.016733 | 0.0 | 1.29 Other | | 0.1221 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48601 ave 48601 max 48601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48601 Ave neighs/atom = 418.974 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71097 -2233.1939 -2233.1939 151.53973 -264.75399 319.73362 399.63957 -2233.1939 0 71100 -2233.194 -2233.194 46.037397 8.1858746 30.461301 99.465017 -2233.194 0 71200 -2233.1946 -2233.1946 -4.3149531 -6.6671144 -2.6581132 -3.6196316 -2233.1946 0 71300 -2233.1946 -2233.1946 -0.69101557 0.26297149 -3.8360056 1.4999874 -2233.1946 0 71400 -2233.1946 -2233.1946 0.040074405 0.056831626 0.030881768 0.032509822 -2233.1946 0 71443 -2233.1946 -2233.1946 0.0049353012 0.017348842 0.0033584334 -0.0059013716 -2233.1946 0 Loop time of 1.53066 on 1 procs for 346 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 = -2233.19391486 -2233.19456901 -2233.19456901 Force two-norm initial, final = 1.91856 7.53469e-05 Force max component initial, final = 1.31606 5.71356e-05 Final line search alpha, max atom move = 1 5.71356e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95929 | 0.95929 | 0.95929 | 0.0 | 62.67 Neigh | 0.41075 | 0.41075 | 0.41075 | 0.0 | 26.83 Comm | 0.061477 | 0.061477 | 0.061477 | 0.0 | 4.02 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.03 Other | | 0.09856 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 164 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71443 -2233.0876 -2233.0876 160.70381 -257.63604 316.13258 423.61489 -2233.0876 0 71500 -2233.0883 -2233.0883 6.6191567 13.662719 2.4279176 3.7668331 -2233.0883 0 71600 -2233.0883 -2233.0883 1.0385085 2.314986 0.50650187 0.2940376 -2233.0883 0 71700 -2233.0883 -2233.0883 -0.048979361 -0.062915939 0.019869439 -0.10389158 -2233.0883 0 71800 -2233.0883 -2233.0883 -0.0091247219 -0.0037343926 -0.014681273 -0.0089585005 -2233.0883 0 71900 -2233.0883 -2233.0883 1.5695267e-06 -0.00019961512 0.00015953688 4.4786819e-05 -2233.0883 0 72000 -2233.0883 -2233.0883 -2.4082519e-06 -2.9376785e-06 -1.9006633e-06 -2.386414e-06 -2233.0883 0 72069 -2233.0883 -2233.0883 4.7917303e-08 7.9621003e-08 -2.0300349e-09 6.6160941e-08 -2233.0883 0 Loop time of 2.31523 on 1 procs for 626 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 = -2233.0875956 -2233.08832243 -2233.08832243 Force two-norm initial, final = 1.95951 3.43706e-10 Force max component initial, final = 1.39505 2.62226e-10 Final line search alpha, max atom move = 1 2.62226e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6043 | 1.6043 | 1.6043 | 0.0 | 69.29 Neigh | 0.35853 | 0.35853 | 0.35853 | 0.0 | 15.49 Comm | 0.12775 | 0.12775 | 0.12775 | 0.0 | 5.52 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.03 Other | | 0.2237 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48585 ave 48585 max 48585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48585 Ave neighs/atom = 418.836 Neighbor list builds = 168 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72069 -2232.9763 -2232.9763 179.53741 -224.77647 317.41514 445.97356 -2232.9763 0 72100 -2232.977 -2232.977 -33.757772 -49.481625 -41.336298 -10.455393 -2232.977 0 72200 -2232.9771 -2232.9771 1.1268918 1.8300497 -2.9937265 4.5443521 -2232.9771 0 72300 -2232.9771 -2232.9771 -0.032509526 -0.029045185 -0.029759824 -0.038723569 -2232.9771 0 72400 -2232.9771 -2232.9771 -0.032469709 0.0031516337 -0.040158247 -0.060402513 -2232.9771 0 72500 -2232.9771 -2232.9771 -0.0024620611 -0.0012845973 -0.0032073119 -0.0028942743 -2232.9771 0 72600 -2232.9771 -2232.9771 -0.00010807853 0.00032779092 -0.00032163898 -0.00033038752 -2232.9771 0 72675 -2232.9771 -2232.9771 3.2862253e-05 5.2613688e-05 8.4120279e-05 -3.8147208e-05 -2232.9771 0 Loop time of 1.57882 on 1 procs for 606 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 = -2232.97629206 -2232.97708769 -2232.97708769 Force two-norm initial, final = 1.97413 9.42898e-07 Force max component initial, final = 1.46872 2.77034e-07 Final line search alpha, max atom move = 1 2.77034e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1559 | 1.1559 | 1.1559 | 0.0 | 73.21 Neigh | 0.18816 | 0.18816 | 0.18816 | 0.0 | 11.92 Comm | 0.095025 | 0.095025 | 0.095025 | 0.0 | 6.02 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.04 Other | | 0.139 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48569 ave 48569 max 48569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48569 Ave neighs/atom = 418.698 Neighbor list builds = 148 Dangerous builds = 99 Displacing atoms ... WARNING: Using '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) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72675 -2232.8608 -2232.8608 175.22089 -243.26927 307.08855 461.84339 -2232.8608 0 72700 -2232.8616 -2232.8616 -0.76751951 14.775509 -21.477261 4.3991928 -2232.8616 0 72800 -2232.8617 -2232.8617 0.43701077 -2.4451277 1.6671393 2.0890207 -2232.8617 0 72900 -2232.8617 -2232.8617 -0.5601736 -0.3790059 -1.6155129 0.31399798 -2232.8617 0 73000 -2232.8617 -2232.8617 0.015246113 -0.0057237669 0.026433242 0.025028864 -2232.8617 0 73076 -2232.8617 -2232.8617 -0.014222629 -0.018341629 -0.0097688086 -0.014557449 -2232.8617 0 Loop time of 1.14687 on 1 procs for 401 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 = -2232.86083226 -2232.86168207 -2232.86168207 Force two-norm initial, final = 2.02104 0.000113405 Force max component initial, final = 1.52104 6.04106e-05 Final line search alpha, max atom move = 1 6.04106e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69421 | 0.69421 | 0.69421 | 0.0 | 60.53 Neigh | 0.32994 | 0.32994 | 0.32994 | 0.0 | 28.77 Comm | 0.057432 | 0.057432 | 0.057432 | 0.0 | 5.01 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.04 Other | | 0.06477 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 214 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73076 -2232.742 -2232.742 191.66021 -218.46208 302.41921 491.02351 -2232.742 0 73100 -2232.7428 -2232.7428 0.93556483 6.2968276 -21.699599 18.209466 -2232.7428 0 73200 -2232.7429 -2232.7429 -5.3732631 -1.6889631 -0.11834856 -14.312478 -2232.7429 0 73300 -2232.7429 -2232.7429 -0.066691715 -0.024915408 0.031545594 -0.20670533 -2232.7429 0 73400 -2232.7429 -2232.7429 0.0052967236 0.0071888044 0.0048830436 0.0038183227 -2232.7429 0 73491 -2232.7429 -2232.7429 0.00017714134 -0.0031258612 0.00059129332 0.0030659919 -2232.7429 0 Loop time of 1.5455 on 1 procs for 415 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 = -2232.74200282 -2232.74291777 -2232.74291777 Force two-norm initial, final = 2.0589 1.46057e-05 Force max component initial, final = 1.61719 1.02958e-05 Final line search alpha, max atom move = 1 1.02958e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0338 | 1.0338 | 1.0338 | 0.0 | 66.89 Neigh | 0.28803 | 0.28803 | 0.28803 | 0.0 | 18.64 Comm | 0.103 | 0.103 | 0.103 | 0.0 | 6.66 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.03 Other | | 0.1201 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 150 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73491 -2232.6205 -2232.6205 185.11913 -228.48622 296.03643 487.80719 -2232.6205 0 73500 -2232.6211 -2232.6211 -71.480501 -106.75302 -96.913129 -10.775355 -2232.6211 0 73600 -2232.6214 -2232.6214 -7.4211429 -9.5859094 -6.6069386 -6.0705809 -2232.6214 0 73700 -2232.6214 -2232.6214 0.11150189 0.34006363 -0.9632711 0.95771314 -2232.6214 0 73800 -2232.6214 -2232.6214 -9.3023358e-05 8.4530815e-05 -0.00033008409 -3.35168e-05 -2232.6214 0 73900 -2232.6214 -2232.6214 -3.4938964e-08 4.3855164e-08 2.9177044e-08 -1.778491e-07 -2232.6214 0 73996 -2232.6214 -2232.6214 7.4907165e-09 5.1851891e-09 -1.8249892e-08 3.5536852e-08 -2232.6214 0 Loop time of 1.80201 on 1 procs for 505 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 = -2232.62048361 -2232.62142047 -2232.62142047 Force two-norm initial, final = 2.05341 1.50376e-10 Force max component initial, final = 1.60666 1.17044e-10 Final line search alpha, max atom move = 1 1.17044e-10 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2291 | 1.2291 | 1.2291 | 0.0 | 68.20 Neigh | 0.30201 | 0.30201 | 0.30201 | 0.0 | 16.76 Comm | 0.051827 | 0.051827 | 0.051827 | 0.0 | 2.88 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.04 Other | | 0.2184 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73996 -2232.4969 -2232.4969 188.51834 -221.03353 289.8857 496.70285 -2232.4969 0 74000 -2232.497 -2232.497 -212.66724 -378.75225 -273.2905 14.041034 -2232.497 0 74100 -2232.4979 -2232.4979 -1.3395619 4.2418501 -6.785733 -1.4748028 -2232.4979 0 74200 -2232.4979 -2232.4979 -1.27977 -1.4545082 -1.2592164 -1.1255855 -2232.4979 0 74300 -2232.4979 -2232.4979 0.14398948 -0.14641162 -0.0093368213 0.58771689 -2232.4979 0 74400 -2232.4979 -2232.4979 -0.035219865 -0.14596043 -0.066999168 0.1073 -2232.4979 0 74445 -2232.4979 -2232.4979 -0.032568863 -0.023104432 -0.096071798 0.021469642 -2232.4979 0 Loop time of 1.44598 on 1 procs for 449 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 = -2232.49689786 -2232.49786423 -2232.49786423 Force two-norm initial, final = 2.05922 0.000399488 Force max component initial, final = 1.63601 0.00031644 Final line search alpha, max atom move = 1 0.00031644 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9793 | 0.9793 | 0.9793 | 0.0 | 67.73 Neigh | 0.25955 | 0.25955 | 0.25955 | 0.0 | 17.95 Comm | 0.078109 | 0.078109 | 0.078109 | 0.0 | 5.40 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.04 Other | | 0.1283 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 140 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74445 -2232.372 -2232.372 201.83416 -202.66972 298.53853 509.63368 -2232.372 0 74500 -2232.3729 -2232.3729 -4.9542969 -38.040647 19.659774 3.5179818 -2232.3729 0 74600 -2232.373 -2232.373 14.38095 5.0593858 48.038035 -9.9545702 -2232.373 0 74700 -2232.373 -2232.373 -0.062858756 0.43449525 -0.44855835 -0.17451317 -2232.373 0 74800 -2232.373 -2232.373 0.055458858 0.048669614 0.057695866 0.060011094 -2232.373 0 74900 -2232.373 -2232.373 0.00024935266 0.0024560359 -0.0044652813 0.0027573034 -2232.373 0 74914 -2232.373 -2232.373 -0.0028876611 -0.0011669991 -0.004536816 -0.0029591683 -2232.373 0 Loop time of 1.33775 on 1 procs for 469 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 = -2232.37196135 -2232.37296281 -2232.37296281 Force two-norm initial, final = 2.08719 1.83049e-05 Force max component initial, final = 1.67866 1.49439e-05 Final line search alpha, max atom move = 1 1.49439e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92902 | 0.92902 | 0.92902 | 0.0 | 69.45 Neigh | 0.25413 | 0.25413 | 0.25413 | 0.0 | 19.00 Comm | 0.038405 | 0.038405 | 0.038405 | 0.0 | 2.87 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.04 Other | | 0.1155 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48521 ave 48521 max 48521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48521 Ave neighs/atom = 418.284 Neighbor list builds = 172 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74914 -2232.2463 -2232.2463 192.32363 -206.16591 276.34466 506.79215 -2232.2463 0 75000 -2232.2473 -2232.2473 -0.91381415 -2.5013587 -1.8591264 1.6190427 -2232.2473 0 75100 -2232.2473 -2232.2473 -2.4982995 11.099736 -11.320434 -7.2742001 -2232.2473 0 75200 -2232.2473 -2232.2473 -0.00080823063 0.00031647319 -0.00057490848 -0.0021662566 -2232.2473 0 75300 -2232.2473 -2232.2473 -2.0985376e-06 -0.00022509244 0.00022872596 -9.9291303e-06 -2232.2473 0 75345 -2232.2473 -2232.2473 1.2357778e-06 3.2092171e-05 -3.0845802e-05 2.4609649e-06 -2232.2473 0 Loop time of 1.13694 on 1 procs for 431 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 = -2232.24631208 -2232.24732048 -2232.24732048 Force two-norm initial, final = 2.05017 1.47324e-07 Force max component initial, final = 1.66936 1.05718e-07 Final line search alpha, max atom move = 1 1.05718e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69952 | 0.69952 | 0.69952 | 0.0 | 61.53 Neigh | 0.2654 | 0.2654 | 0.2654 | 0.0 | 23.34 Comm | 0.049619 | 0.049619 | 0.049619 | 0.0 | 4.36 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.05 Other | | 0.1218 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 Neighbor list builds = 166 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75345 -2232.1205 -2232.1205 192.85035 -198.74786 269.0762 508.22272 -2232.1205 0 75400 -2232.1215 -2232.1215 -18.502895 -2.4746439 -47.605223 -5.4288186 -2232.1215 0 75500 -2232.1215 -2232.1215 0.14197934 0.51272655 0.14535309 -0.23214161 -2232.1215 0 75600 -2232.1215 -2232.1215 0.034853739 -0.015443942 0.087847571 0.032157588 -2232.1215 0 75700 -2232.1215 -2232.1215 -0.052716989 -0.045077733 -0.049251262 -0.063821972 -2232.1215 0 75800 -2232.1215 -2232.1215 -0.0003422545 -0.00036732299 -0.00025159743 -0.00040784307 -2232.1215 0 75900 -2232.1215 -2232.1215 1.0685555e-07 1.6521719e-07 4.4656654e-08 1.106928e-07 -2232.1215 0 75974 -2232.1215 -2232.1215 -1.6928558e-07 3.2190827e-08 -2.6151738e-07 -2.785302e-07 -2232.1215 0 Loop time of 1.47008 on 1 procs for 629 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 = -2232.12054035 -2232.12153991 -2232.12153991 Force two-norm initial, final = 2.0357 1.26424e-09 Force max component initial, final = 1.67414 9.175e-10 Final line search alpha, max atom move = 1 9.175e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1521 | 1.1521 | 1.1521 | 0.0 | 78.37 Neigh | 0.14698 | 0.14698 | 0.14698 | 0.0 | 10.00 Comm | 0.047285 | 0.047285 | 0.047285 | 0.0 | 3.22 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.05 Other | | 0.1228 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75974 -2231.9951 -2231.9951 203.59883 -185.47191 262.25822 534.01019 -2231.9951 0 76000 -2231.996 -2231.996 81.394188 34.521393 164.20824 45.452927 -2231.996 0 76100 -2231.9961 -2231.9961 3.0038069 7.2126126 5.7918219 -3.9930139 -2231.9961 0 76200 -2231.9961 -2231.9961 -0.4207643 -1.3032513 0.36855249 -0.32759405 -2231.9961 0 76300 -2231.9961 -2231.9961 0.3956177 -0.30443366 0.41445193 1.0768348 -2231.9961 0 76400 -2231.9961 -2231.9961 -0.050846817 -0.0086593464 0.077951428 -0.22183253 -2231.9961 0 76466 -2231.9961 -2231.9961 -0.0032596974 0.0026860405 -0.0084687207 -0.003996412 -2231.9961 0 Loop time of 1.72956 on 1 procs for 492 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 = -2231.99506937 -2231.99609005 -2231.99609005 Force two-norm initial, final = 2.08386 5.64525e-05 Force max component initial, final = 1.75915 2.78985e-05 Final line search alpha, max atom move = 1 2.78985e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2563 | 1.2563 | 1.2563 | 0.0 | 72.64 Neigh | 0.23496 | 0.23496 | 0.23496 | 0.0 | 13.58 Comm | 0.094742 | 0.094742 | 0.094742 | 0.0 | 5.48 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.04 Other | | 0.1428 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 Neighbor list builds = 156 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76466 -2231.8705 -2231.8705 191.58191 -184.0801 253.91274 504.91308 -2231.8705 0 76500 -2231.8714 -2231.8714 -7.7291228 -7.7745553 -11.923637 -3.4891764 -2231.8714 0 76600 -2231.8715 -2231.8715 -8.4134165 -14.241154 2.6803876 -13.679483 -2231.8715 0 76700 -2231.8715 -2231.8715 0.2334638 0.19862717 0.29362213 0.20814211 -2231.8715 0 76800 -2231.8715 -2231.8715 -0.00033231419 -0.0018272529 -0.0010439856 0.001874296 -2231.8715 0 76900 -2231.8715 -2231.8715 8.7562392e-06 8.0861336e-06 7.6097028e-06 1.0572881e-05 -2231.8715 0 77000 -2231.8715 -2231.8715 1.5073602e-07 3.3075879e-09 2.8648833e-07 1.6241214e-07 -2231.8715 0 77024 -2231.8715 -2231.8715 4.8272254e-08 4.050747e-08 9.283553e-08 1.1473761e-08 -2231.8715 0 Loop time of 1.60257 on 1 procs for 558 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 = -2231.87050614 -2231.87148675 -2231.87148675 Force two-norm initial, final = 1.98975 3.61115e-10 Force max component initial, final = 1.66336 3.05839e-10 Final line search alpha, max atom move = 1 3.05839e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96968 | 0.96968 | 0.96968 | 0.0 | 60.51 Neigh | 0.4218 | 0.4218 | 0.4218 | 0.0 | 26.32 Comm | 0.054023 | 0.054023 | 0.054023 | 0.0 | 3.37 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.04 Other | | 0.1563 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48529 ave 48529 max 48529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48529 Ave neighs/atom = 418.353 Neighbor list builds = 166 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77024 -2231.7472 -2231.7472 189.90704 -176.87191 246.05505 500.53798 -2231.7472 0 77100 -2231.7481 -2231.7481 -9.5620537 17.984614 -3.7919004 -42.878874 -2231.7481 0 77200 -2231.7481 -2231.7481 -0.39938249 -0.44079554 -0.43236512 -0.3249868 -2231.7481 0 77300 -2231.7481 -2231.7481 -0.15475769 -0.18250669 -0.10666404 -0.17510235 -2231.7481 0 77400 -2231.7481 -2231.7481 0.147639 0.47776206 0.13174076 -0.16658581 -2231.7481 0 77500 -2231.7481 -2231.7481 0.026579513 0.02468526 0.017946836 0.037106443 -2231.7481 0 77600 -2231.7481 -2231.7481 -0.0021771212 -0.0027551153 -0.0020493374 -0.0017269109 -2231.7481 0 77661 -2231.7481 -2231.7481 -0.0006309511 -0.0017204719 -0.00068179333 0.00050941192 -2231.7481 0 Loop time of 2.08835 on 1 procs for 637 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 = -2231.74715772 -2231.74811842 -2231.74811842 Force two-norm initial, final = 1.95916 6.55217e-06 Force max component initial, final = 1.64901 5.66838e-06 Final line search alpha, max atom move = 1 5.66838e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5486 | 1.5486 | 1.5486 | 0.0 | 74.15 Neigh | 0.25872 | 0.25872 | 0.25872 | 0.0 | 12.39 Comm | 0.074598 | 0.074598 | 0.074598 | 0.0 | 3.57 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.04 Other | | 0.2056 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 130 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77661 -2231.6255 -2231.6255 220.43781 -157.57749 245.36158 573.52933 -2231.6255 0 77700 -2231.6264 -2231.6264 -3.1687435 0.6174805 -4.0804378 -6.0432733 -2231.6264 0 77800 -2231.6265 -2231.6265 -7.4272129 -42.616614 -28.824438 49.159413 -2231.6265 0 77900 -2231.6265 -2231.6265 -0.19395243 -0.047032746 -0.5897072 0.054882664 -2231.6265 0 78000 -2231.6265 -2231.6265 0.00028897706 -0.0012711154 0.0048901733 -0.0027521268 -2231.6265 0 78100 -2231.6265 -2231.6265 1.9677504e-05 0.0014686817 0.003746243 -0.0051558922 -2231.6265 0 78149 -2231.6265 -2231.6265 -0.00019781338 -0.00031767641 -0.00015947944 -0.0001162843 -2231.6265 0 Loop time of 1.46835 on 1 procs for 488 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 = -2231.62551645 -2231.62653423 -2231.62653423 Force two-norm initial, final = 2.14808 1.2786e-06 Force max component initial, final = 1.88954 1.04668e-06 Final line search alpha, max atom move = 1 1.04668e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9805 | 0.9805 | 0.9805 | 0.0 | 66.78 Neigh | 0.3071 | 0.3071 | 0.3071 | 0.0 | 20.91 Comm | 0.067452 | 0.067452 | 0.067452 | 0.0 | 4.59 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.04 Other | | 0.1126 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 196 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78149 -2231.5062 -2231.5062 184.42031 -162.50294 229.63065 486.13321 -2231.5062 0 78200 -2231.507 -2231.507 -0.44466842 5.2537673 -4.7485261 -1.8392465 -2231.507 0 78300 -2231.5071 -2231.5071 0.095894201 -0.46744677 1.7577761 -1.0026467 -2231.5071 0 78400 -2231.5071 -2231.5071 0.40512979 0.26987006 0.15722686 0.78829245 -2231.5071 0 78500 -2231.5071 -2231.5071 -0.027618282 -0.035551068 -0.031389649 -0.015914128 -2231.5071 0 78600 -2231.5071 -2231.5071 -0.0066937079 -0.0048094339 -0.0052844222 -0.0099872678 -2231.5071 0 78682 -2231.5071 -2231.5071 1.0177191e-05 1.8879372e-05 1.0920811e-05 7.313894e-07 -2231.5071 0 Loop time of 1.01602 on 1 procs for 533 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 = -2231.50620195 -2231.5071047 -2231.5071047 Force two-norm initial, final = 1.88136 9.09544e-08 Force max component initial, final = 1.60168 6.22058e-08 Final line search alpha, max atom move = 1 6.22058e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71865 | 0.71865 | 0.71865 | 0.0 | 70.73 Neigh | 0.1481 | 0.1481 | 0.1481 | 0.0 | 14.58 Comm | 0.038434 | 0.038434 | 0.038434 | 0.0 | 3.78 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.07 Other | | 0.11 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78682 -2231.3892 -2231.3892 180.93043 -155.52017 221.31598 476.99548 -2231.3892 0 78700 -2231.3899 -2231.3899 -61.946968 -65.49418 -19.504352 -100.84237 -2231.3899 0 78800 -2231.3901 -2231.3901 4.780031 13.390397 -13.217751 14.167447 -2231.3901 0 78900 -2231.3901 -2231.3901 -0.074846904 -1.732763 0.030308535 1.4779138 -2231.3901 0 79000 -2231.3901 -2231.3901 0.021223838 0.013992316 -0.021685338 0.071364536 -2231.3901 0 79100 -2231.3901 -2231.3901 -0.0023427357 0.003166613 -0.0075575723 -0.0026372477 -2231.3901 0 79200 -2231.3901 -2231.3901 -2.9528934e-06 -2.9343295e-07 3.5490385e-07 -8.920151e-06 -2231.3901 0 79229 -2231.3901 -2231.3901 9.5409166e-07 1.182185e-06 7.6170582e-07 9.1838419e-07 -2231.3901 0 Loop time of 1.65261 on 1 procs for 547 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 = -2231.38918829 -2231.39005536 -2231.39005536 Force two-norm initial, final = 1.83709 7.07734e-09 Force max component initial, final = 1.57163 3.89532e-09 Final line search alpha, max atom move = 1 3.89532e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1737 | 1.1737 | 1.1737 | 0.0 | 71.02 Neigh | 0.32972 | 0.32972 | 0.32972 | 0.0 | 19.95 Comm | 0.040372 | 0.040372 | 0.040372 | 0.0 | 2.44 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.04 Other | | 0.1081 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 164 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79229 -2231.2749 -2231.2749 187.85943 -144.4701 234.88014 473.16826 -2231.2749 0 79300 -2231.2757 -2231.2757 9.7310207 12.422148 6.8604622 9.9104519 -2231.2757 0 79400 -2231.2758 -2231.2758 0.65822351 0.18924431 1.0375371 0.74788909 -2231.2758 0 79498 -2231.2758 -2231.2758 -0.017983907 -0.060125077 0.12410223 -0.11792888 -2231.2758 0 Loop time of 0.547223 on 1 procs for 269 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 = -2231.27493194 -2231.27577228 -2231.27577228 Force two-norm initial, final = 1.83372 0.000653296 Force max component initial, final = 1.55907 0.000408921 Final line search alpha, max atom move = 1 0.000408921 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33711 | 0.33711 | 0.33711 | 0.0 | 61.60 Neigh | 0.13253 | 0.13253 | 0.13253 | 0.0 | 24.22 Comm | 0.034481 | 0.034481 | 0.034481 | 0.0 | 6.30 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.06 Other | | 0.04275 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79498 -2231.1637 -2231.1637 172.38366 -141.81994 204.38363 454.58729 -2231.1637 0 79500 -2231.1638 -2231.1638 -11.696051 25.317031 4.7262809 -65.131464 -2231.1638 0 79600 -2231.1645 -2231.1645 -9.7839275 -18.119462 -17.587981 6.3556599 -2231.1645 0 79700 -2231.1645 -2231.1645 -1.0224429 -1.4622648 -0.20299796 -1.402066 -2231.1645 0 79800 -2231.1645 -2231.1645 -0.0012475563 0.00410819 -0.0062948387 -0.0015560202 -2231.1645 0 79900 -2231.1645 -2231.1645 3.6045711e-05 1.989068e-05 3.641355e-05 5.1832903e-05 -2231.1645 0 79991 -2231.1645 -2231.1645 -9.6698967e-08 -7.0591967e-07 -2.5051426e-07 6.6633703e-07 -2231.1645 0 Loop time of 1.04171 on 1 procs for 493 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 = -2231.16370231 -2231.16448653 -2231.16448653 Force two-norm initial, final = 1.73658 3.36366e-09 Force max component initial, final = 1.4979 2.32618e-09 Final line search alpha, max atom move = 1 2.32618e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68492 | 0.68492 | 0.68492 | 0.0 | 65.75 Neigh | 0.21121 | 0.21121 | 0.21121 | 0.0 | 20.27 Comm | 0.051705 | 0.051705 | 0.051705 | 0.0 | 4.96 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.05 Other | | 0.09321 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 150 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79991 -2231.0557 -2231.0557 167.50155 -135.01759 195.6766 441.84563 -2231.0557 0 80000 -2231.0562 -2231.0562 -1.6168907 32.064477 -39.183466 2.268317 -2231.0562 0 80100 -2231.0564 -2231.0564 3.8968321 5.8240643 7.6127854 -1.7463535 -2231.0564 0 80200 -2231.0565 -2231.0565 1.6492753 0.51696807 1.6313647 2.7994931 -2231.0565 0 80300 -2231.0565 -2231.0565 0.088154798 0.29293806 0.12266195 -0.15113562 -2231.0565 0 80400 -2231.0565 -2231.0565 1.3238822e-06 1.9354388e-05 1.1513316e-05 -2.6896057e-05 -2231.0565 0 80500 -2231.0565 -2231.0565 -3.7556434e-07 -3.9218523e-07 -7.0243576e-07 -3.2072026e-08 -2231.0565 0 80562 -2231.0565 -2231.0565 -8.8560363e-08 -2.2848794e-07 -2.1476889e-09 -3.5045457e-08 -2231.0565 0 Loop time of 1.52904 on 1 procs for 571 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 = -2231.05571714 -2231.05645668 -2231.05645668 Force two-norm initial, final = 1.68161 7.65625e-10 Force max component initial, final = 1.45596 7.52946e-10 Final line search alpha, max atom move = 1 7.52946e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86393 | 0.86393 | 0.86393 | 0.0 | 56.50 Neigh | 0.39858 | 0.39858 | 0.39858 | 0.0 | 26.07 Comm | 0.08021 | 0.08021 | 0.08021 | 0.0 | 5.25 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.04 Other | | 0.1854 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 240 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80562 -2230.9513 -2230.9513 173.15827 -125.74604 202.34067 442.88019 -2230.9513 0 80600 -2230.9519 -2230.9519 1.2506542 13.88595 -13.156414 3.0224267 -2230.9519 0 80700 -2230.952 -2230.952 -1.9355609 0.81901203 -4.4506659 -2.1750287 -2230.952 0 80800 -2230.952 -2230.952 -0.052142825 -0.045349985 -0.061481312 -0.049597177 -2230.952 0 80900 -2230.952 -2230.952 -0.0096616585 0.022794912 -0.026516688 -0.0252632 -2230.952 0 80955 -2230.952 -2230.952 -0.0024080524 0.018289921 -0.0051532823 -0.020360796 -2230.952 0 Loop time of 0.967445 on 1 procs for 393 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 = -2230.95125059 -2230.95196042 -2230.95196042 Force two-norm initial, final = 1.68389 9.66815e-05 Force max component initial, final = 1.45942 6.70945e-05 Final line search alpha, max atom move = 1 6.70945e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71613 | 0.71613 | 0.71613 | 0.0 | 74.02 Neigh | 0.15327 | 0.15327 | 0.15327 | 0.0 | 15.84 Comm | 0.031605 | 0.031605 | 0.031605 | 0.0 | 3.27 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.05 Other | | 0.06586 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 148 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80955 -2230.8506 -2230.8506 156.50025 -121.70899 178.2561 412.95363 -2230.8506 0 81000 -2230.8512 -2230.8512 -0.2919253 -5.7378301 6.1581956 -1.2961413 -2230.8512 0 81100 -2230.8512 -2230.8512 -2.9665821 -17.455607 4.5712081 3.9846526 -2230.8512 0 81200 -2230.8512 -2230.8512 -0.66909114 0.1497404 -2.4909547 0.33394086 -2230.8512 0 81300 -2230.8512 -2230.8512 0.076112503 -0.097690043 0.10024099 0.22578656 -2230.8512 0 81400 -2230.8512 -2230.8512 0.00072568551 -1.0451538e-05 0.00053908826 0.0016484198 -2230.8512 0 81500 -2230.8512 -2230.8512 2.8898903e-07 2.2213236e-07 1.1136715e-07 5.334676e-07 -2230.8512 0 81514 -2230.8512 -2230.8512 4.2171666e-07 3.1352758e-07 2.945142e-07 6.5710822e-07 -2230.8512 0 Loop time of 1.81804 on 1 procs for 559 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.85056249 -2230.85120646 -2230.85120646 Force two-norm initial, final = 1.56201 2.59037e-09 Force max component initial, final = 1.36085 2.16542e-09 Final line search alpha, max atom move = 1 2.16542e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2765 | 1.2765 | 1.2765 | 0.0 | 70.21 Neigh | 0.29849 | 0.29849 | 0.29849 | 0.0 | 16.42 Comm | 0.071794 | 0.071794 | 0.071794 | 0.0 | 3.95 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.03 Other | | 0.1705 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 196 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81514 -2230.7538 -2230.7538 150.52551 -115.21768 169.5399 397.25432 -2230.7538 0 81600 -2230.7544 -2230.7544 2.2850053 29.958298 5.4935336 -28.596816 -2230.7544 0 81700 -2230.7544 -2230.7544 -0.19119254 -0.58470526 -0.085401998 0.096529643 -2230.7544 0 81800 -2230.7544 -2230.7544 0.11963907 -0.14618078 0.67139525 -0.16629725 -2230.7544 0 81900 -2230.7544 -2230.7544 0.045347682 0.056292294 0.075384818 0.0043659347 -2230.7544 0 81947 -2230.7544 -2230.7544 0.0036188476 0.0032998542 0.0037509669 0.0038057216 -2230.7544 0 Loop time of 1.00672 on 1 procs for 433 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.75376898 -2230.75436404 -2230.75436404 Force two-norm initial, final = 1.49866 3.94958e-05 Force max component initial, final = 1.30915 1.25417e-05 Final line search alpha, max atom move = 1 1.25417e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62138 | 0.62138 | 0.62138 | 0.0 | 61.72 Neigh | 0.24223 | 0.24223 | 0.24223 | 0.0 | 24.06 Comm | 0.053991 | 0.053991 | 0.053991 | 0.0 | 5.36 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.06 Other | | 0.08847 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48513 ave 48513 max 48513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48513 Ave neighs/atom = 418.216 Neighbor list builds = 172 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81947 -2230.6612 -2230.6612 133.23694 -126.73912 160.79683 365.65312 -2230.6612 0 82000 -2230.6617 -2230.6617 -24.60707 -11.044065 -32.959368 -29.817778 -2230.6617 0 82100 -2230.6617 -2230.6617 1.1599696 2.0362689 0.251421 1.1922191 -2230.6617 0 82200 -2230.6617 -2230.6617 0.92353567 0.8408206 0.97921158 0.95057482 -2230.6617 0 82266 -2230.6617 -2230.6617 0.0078862985 -0.044571509 -0.032034775 0.10026518 -2230.6617 0 Loop time of 0.900002 on 1 procs for 319 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 = -2230.66115979 -2230.66169135 -2230.66169135 Force two-norm initial, final = 1.40585 0.000439011 Force max component initial, final = 1.20505 0.000330432 Final line search alpha, max atom move = 1 0.000330432 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51632 | 0.51632 | 0.51632 | 0.0 | 57.37 Neigh | 0.25512 | 0.25512 | 0.25512 | 0.0 | 28.35 Comm | 0.035517 | 0.035517 | 0.035517 | 0.0 | 3.95 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.04 Other | | 0.09253 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48500 ave 48500 max 48500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48500 Ave neighs/atom = 418.103 Neighbor list builds = 186 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82266 -2230.5728 -2230.5728 137.65927 -102.56775 152.02283 363.52273 -2230.5728 0 82300 -2230.5732 -2230.5732 -0.046667045 14.169425 3.7783839 -18.08781 -2230.5732 0 82400 -2230.5733 -2230.5733 -0.71580592 -1.0123961 0.91982935 -2.054851 -2230.5733 0 82500 -2230.5733 -2230.5733 0.22408513 1.1056777 0.16221675 -0.59563905 -2230.5733 0 82600 -2230.5733 -2230.5733 -0.016386627 0.008029646 -0.059074267 0.0018847398 -2230.5733 0 82700 -2230.5733 -2230.5733 -7.2435002e-05 -0.00016668475 -5.3336229e-05 2.7159734e-06 -2230.5733 0 82800 -2230.5733 -2230.5733 -1.0451516e-05 -6.2049897e-06 -5.8066411e-05 3.2916852e-05 -2230.5733 0 82804 -2230.5733 -2230.5733 -4.337093e-05 -5.4597639e-05 -1.0702577e-05 -6.4812574e-05 -2230.5733 0 Loop time of 2.23564 on 1 procs for 538 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 = -2230.57280549 -2230.57330134 -2230.57330134 Force two-norm initial, final = 1.36523 2.81822e-07 Force max component initial, final = 1.19806 2.13601e-07 Final line search alpha, max atom move = 1 2.13601e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4675 | 1.4675 | 1.4675 | 0.0 | 65.64 Neigh | 0.42581 | 0.42581 | 0.42581 | 0.0 | 19.05 Comm | 0.07869 | 0.07869 | 0.07869 | 0.0 | 3.52 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.03 Other | | 0.2628 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48500 ave 48500 max 48500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48500 Ave neighs/atom = 418.103 Neighbor list builds = 220 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82804 -2230.4889 -2230.4889 125.35789 -109.36077 143.2825 342.15192 -2230.4889 0 82900 -2230.4893 -2230.4893 -0.46567038 -2.4788023 0.5723099 0.50948125 -2230.4893 0 83000 -2230.4893 -2230.4893 -0.17169791 -1.3273333 0.53004241 0.2821972 -2230.4893 0 83100 -2230.4893 -2230.4893 -0.059715923 -0.059764062 -0.35352358 0.23413987 -2230.4893 0 83200 -2230.4893 -2230.4893 0.0086375954 0.053563828 -0.00021320426 -0.027437837 -2230.4893 0 Loop time of 1.53735 on 1 procs for 396 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 = -2230.48890515 -2230.48934975 -2230.48934975 Force two-norm initial, final = 1.29664 0.000386717 Force max component initial, final = 1.12766 0.000176541 Final line search alpha, max atom move = 1 0.000176541 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99826 | 0.99826 | 0.99826 | 0.0 | 64.93 Neigh | 0.34177 | 0.34177 | 0.34177 | 0.0 | 22.23 Comm | 0.060048 | 0.060048 | 0.060048 | 0.0 | 3.91 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.03 Other | | 0.1367 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83200 -2230.4096 -2230.4096 145.73773 -59.227548 139.41334 357.02741 -2230.4096 0 83300 -2230.41 -2230.41 -0.060240215 -6.9309368 11.9163 -5.1660834 -2230.41 0 83400 -2230.41 -2230.41 0.017867519 0.093062024 -0.088624204 0.049164736 -2230.41 0 83500 -2230.41 -2230.41 0.10224821 0.12142887 0.15694527 0.028370474 -2230.41 0 83600 -2230.41 -2230.41 0.001061427 0.0016107969 0.0002518488 0.0013216352 -2230.41 0 83680 -2230.41 -2230.41 0.0025619023 0.0027672206 0.002519572 0.0023989143 -2230.41 0 Loop time of 1.70692 on 1 procs for 480 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 = -2230.40957189 -2230.40999966 -2230.40999966 Force two-norm initial, final = 1.29836 1.61577e-05 Force max component initial, final = 1.17671 9.12068e-06 Final line search alpha, max atom move = 1 9.12068e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.202 | 1.202 | 1.202 | 0.0 | 70.42 Neigh | 0.22695 | 0.22695 | 0.22695 | 0.0 | 13.30 Comm | 0.078521 | 0.078521 | 0.078521 | 0.0 | 4.60 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.014756 | 0.014756 | 0.014756 | 0.0 | 0.86 Other | | 0.1846 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83680 -2230.3351 -2230.3351 116.44553 -84.017693 125.65182 307.70246 -2230.3351 0 83700 -2230.3354 -2230.3354 4.8226876 9.6991876 -4.547452 9.3163274 -2230.3354 0 83800 -2230.3355 -2230.3355 -10.196393 -3.0317045 -18.273338 -9.2841354 -2230.3355 0 83900 -2230.3355 -2230.3355 0.0015260987 -0.012222513 -0.013944657 0.030745466 -2230.3355 0 83914 -2230.3355 -2230.3355 0.040314715 0.045191816 0.027184082 0.048568245 -2230.3355 0 Loop time of 0.972627 on 1 procs for 234 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.33514438 -2230.33549995 -2230.33549995 Force two-norm initial, final = 1.14975 0.000284637 Force max component initial, final = 1.01417 0.000160078 Final line search alpha, max atom move = 1 0.000160078 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62115 | 0.62115 | 0.62115 | 0.0 | 63.86 Neigh | 0.24188 | 0.24188 | 0.24188 | 0.0 | 24.87 Comm | 0.022757 | 0.022757 | 0.022757 | 0.0 | 2.34 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.03 Other | | 0.08649 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 150 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83914 -2230.2654 -2230.2654 109.10802 -77.863781 116.90928 288.27856 -2230.2654 0 84000 -2230.2657 -2230.2657 -1.062447 1.7495991 -5.7681342 0.83119431 -2230.2657 0 84100 -2230.2657 -2230.2657 -0.10943501 0.011510594 -0.072962397 -0.26685323 -2230.2657 0 84200 -2230.2657 -2230.2657 -0.024187925 -0.0099901954 -0.052510107 -0.010063474 -2230.2657 0 84300 -2230.2657 -2230.2657 -4.4105502e-05 -9.8212587e-05 -3.1513946e-05 -2.5899743e-06 -2230.2657 0 84400 -2230.2657 -2230.2657 -8.0260819e-07 -9.0550441e-07 -6.2512063e-07 -8.7719954e-07 -2230.2657 0 Loop time of 1.01886 on 1 procs for 486 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 = -2230.26542886 -2230.26574112 -2230.26574112 Force two-norm initial, final = 1.07553 4.99084e-09 Force max component initial, final = 0.950174 2.98465e-09 Final line search alpha, max atom move = 1 2.98465e-09 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73229 | 0.73229 | 0.73229 | 0.0 | 71.87 Neigh | 0.16219 | 0.16219 | 0.16219 | 0.0 | 15.92 Comm | 0.036348 | 0.036348 | 0.036348 | 0.0 | 3.57 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.05 Other | | 0.08738 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 150 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84400 -2230.2006 -2230.2006 90.555774 -102.4209 107.50717 266.58105 -2230.2006 0 84500 -2230.2008 -2230.2008 -3.960532 3.7121982 -19.302413 3.7086183 -2230.2008 0 84600 -2230.2008 -2230.2008 0.29325534 0.062706119 1.1127982 -0.29573834 -2230.2008 0 84700 -2230.2008 -2230.2008 0.027262462 0.0096213493 0.048824779 0.023341258 -2230.2008 0 84800 -2230.2008 -2230.2008 -2.8982232e-05 -5.0624939e-05 -0.00015473309 0.00011841133 -2230.2008 0 84866 -2230.2008 -2230.2008 -6.6912712e-06 -8.0725852e-06 -4.071165e-06 -7.9300636e-06 -2230.2008 0 Loop time of 1.21115 on 1 procs for 466 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 = -2230.20057412 -2230.20084148 -2230.20084148 Force two-norm initial, final = 1.02246 4.06909e-08 Force max component initial, final = 0.878677 2.66088e-08 Final line search alpha, max atom move = 1 2.66088e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8704 | 0.8704 | 0.8704 | 0.0 | 71.87 Neigh | 0.17462 | 0.17462 | 0.17462 | 0.0 | 14.42 Comm | 0.074886 | 0.074886 | 0.074886 | 0.0 | 6.18 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.04 Other | | 0.09062 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 134 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84866 -2230.1408 -2230.1408 93.762316 -66.121488 99.371314 248.03712 -2230.1408 0 84900 -2230.141 -2230.141 -14.344451 -6.0347835 -30.617892 -6.3806765 -2230.141 0 85000 -2230.141 -2230.141 -0.97743172 1.0099445 -1.5717466 -2.3704931 -2230.141 0 85092 -2230.141 -2230.141 0.032136372 -0.044829772 0.046266894 0.094971995 -2230.141 0 Loop time of 0.533804 on 1 procs for 226 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 = -2230.14076117 -2230.14099611 -2230.14099611 Force two-norm initial, final = 0.923278 0.000410121 Force max component initial, final = 0.817569 0.000313042 Final line search alpha, max atom move = 1 0.000313042 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30625 | 0.30625 | 0.30625 | 0.0 | 57.37 Neigh | 0.16224 | 0.16224 | 0.16224 | 0.0 | 30.39 Comm | 0.023158 | 0.023158 | 0.023158 | 0.0 | 4.34 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.05 Other | | 0.04182 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 148 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85092 -2230.0861 -2230.0861 85.899826 -60.366025 90.644805 227.4207 -2230.0861 0 85100 -2230.0862 -2230.0862 -11.953608 -13.92806 -6.2517024 -15.681062 -2230.0862 0 85200 -2230.0863 -2230.0863 1.0484275 3.8248711 -0.48724222 -0.19234644 -2230.0863 0 85297 -2230.0863 -2230.0863 0.27746833 0.29327157 0.17630003 0.3628334 -2230.0863 0 Loop time of 0.651026 on 1 procs for 205 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 = -2230.08608947 -2230.08628344 -2230.08628344 Force two-norm initial, final = 0.845784 0.00176393 Force max component initial, final = 0.74963 0.00119598 Final line search alpha, max atom move = 1 0.00119598 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35315 | 0.35315 | 0.35315 | 0.0 | 54.25 Neigh | 0.22361 | 0.22361 | 0.22361 | 0.0 | 34.35 Comm | 0.040595 | 0.040595 | 0.040595 | 0.0 | 6.24 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.04 Other | | 0.03339 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 146 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85297 -2230.0365 -2230.0365 78.239553 -54.115048 82.055644 206.77806 -2230.0365 0 85300 -2230.0365 -2230.0365 37.751783 23.721407 18.877182 70.65676 -2230.0365 0 85400 -2230.0366 -2230.0366 -1.2047432 -0.25798735 0.53107806 -3.8873203 -2230.0366 0 85500 -2230.0366 -2230.0366 0.82889593 2.0995161 -1.1852681 1.5724398 -2230.0366 0 85600 -2230.0366 -2230.0366 -0.011073876 -0.017312996 -0.0092383084 -0.0066703248 -2230.0366 0 85700 -2230.0366 -2230.0366 -7.7053175e-06 -0.00010574587 -0.00018684031 0.00026947023 -2230.0366 0 85736 -2230.0366 -2230.0366 -1.3753174e-06 -1.1898987e-06 -5.031112e-07 -2.4329422e-06 -2230.0366 0 Loop time of 0.864435 on 1 procs for 439 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 = -2230.03645796 -2230.03661913 -2230.03661913 Force two-norm initial, final = 0.768012 5.28754e-08 Force max component initial, final = 0.681599 1.08579e-08 Final line search alpha, max atom move = 1 1.08579e-08 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61498 | 0.61498 | 0.61498 | 0.0 | 71.14 Neigh | 0.15375 | 0.15375 | 0.15375 | 0.0 | 17.79 Comm | 0.031181 | 0.031181 | 0.031181 | 0.0 | 3.61 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.06 Other | | 0.06392 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 132 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85736 -2229.9919 -2229.9919 69.957318 -48.532061 73.169993 185.23402 -2229.9919 0 85800 -2229.9921 -2229.9921 0.3968764 -1.4608996 4.3181336 -1.6666048 -2229.9921 0 85900 -2229.9921 -2229.9921 -0.70395885 -0.84419603 -0.63239211 -0.63528841 -2229.9921 0 85997 -2229.9921 -2229.9921 0.060000307 0.082194162 -0.12226947 0.22007623 -2229.9921 0 Loop time of 0.863042 on 1 procs for 261 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 = -2229.99192943 -2229.99205791 -2229.99205791 Force two-norm initial, final = 0.687643 0.000983804 Force max component initial, final = 0.610593 0.000725443 Final line search alpha, max atom move = 1 0.000725443 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55809 | 0.55809 | 0.55809 | 0.0 | 64.66 Neigh | 0.18992 | 0.18992 | 0.18992 | 0.0 | 22.01 Comm | 0.036537 | 0.036537 | 0.036537 | 0.0 | 4.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.04 Other | | 0.07813 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85997 -2229.9525 -2229.9525 61.931609 -42.610681 64.354809 164.0507 -2229.9525 0 86000 -2229.9526 -2229.9526 29.913244 18.824677 14.944877 55.970179 -2229.9526 0 86100 -2229.9526 -2229.9526 4.9607776 9.2735128 7.4964939 -1.887674 -2229.9526 0 86200 -2229.9526 -2229.9526 0.047438904 0.073815002 0.036709832 0.031791878 -2229.9526 0 86300 -2229.9526 -2229.9526 -0.052803912 -0.048934847 -0.07958236 -0.02989453 -2229.9526 0 86400 -2229.9526 -2229.9526 0.00041665209 0.0026965199 0.0022683721 -0.0037149357 -2229.9526 0 86452 -2229.9526 -2229.9526 3.2808908e-05 0.00017398565 -0.00066197605 0.00058641712 -2229.9526 0 Loop time of 1.31036 on 1 procs for 455 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 = -2229.9525474 -2229.95264724 -2229.95264724 Force two-norm initial, final = 0.60816 2.97802e-06 Force max component initial, final = 0.540773 2.18215e-06 Final line search alpha, max atom move = 1 2.18215e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98509 | 0.98509 | 0.98509 | 0.0 | 75.18 Neigh | 0.19427 | 0.19427 | 0.19427 | 0.0 | 14.83 Comm | 0.035612 | 0.035612 | 0.035612 | 0.0 | 2.72 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.05 Other | | 0.09465 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86452 -2229.9184 -2229.9184 53.717806 -36.887261 55.800479 142.2402 -2229.9184 0 86500 -2229.9184 -2229.9184 -4.574739 5.8034225 -4.3969608 -15.130679 -2229.9184 0 86600 -2229.9184 -2229.9184 -0.35158717 0.68976419 -0.14952385 -1.5950019 -2229.9184 0 86684 -2229.9184 -2229.9184 0.022073516 -0.050935412 0.047689781 0.06946618 -2229.9184 0 Loop time of 0.904916 on 1 procs for 232 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 = -2229.9183519 -2229.91842762 -2229.91842762 Force two-norm initial, final = 0.5273 0.000402232 Force max component initial, final = 0.468883 0.000228989 Final line search alpha, max atom move = 1 0.000228989 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60912 | 0.60912 | 0.60912 | 0.0 | 67.31 Neigh | 0.18209 | 0.18209 | 0.18209 | 0.0 | 20.12 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 2.36 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.03 Other | | 0.09198 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86684 -2229.8894 -2229.8894 67.430788 -29.688276 58.211623 173.76902 -2229.8894 0 86700 -2229.8894 -2229.8894 -5.8565911 -11.749482 -3.6421188 -2.1781726 -2229.8894 0 86800 -2229.8895 -2229.8895 -0.33810391 -0.4160553 1.228256 -1.8265125 -2229.8895 0 86900 -2229.8895 -2229.8895 0.16008823 -0.10289019 0.16429496 0.41885993 -2229.8895 0 87000 -2229.8895 -2229.8895 -0.085752393 -0.19348788 -0.026006993 -0.037762312 -2229.8895 0 87100 -2229.8895 -2229.8895 0.010461929 0.013984777 0.025473639 -0.0080726293 -2229.8895 0 87156 -2229.8895 -2229.8895 0.0026193229 0.010663615 0.0060403885 -0.008846035 -2229.8895 0 Loop time of 1.48768 on 1 procs for 472 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.88939954 -2229.8894689 -2229.8894689 Force two-norm initial, final = 0.617593 5.15111e-05 Force max component initial, final = 0.572822 3.51527e-05 Final line search alpha, max atom move = 1 3.51527e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0354 | 1.0354 | 1.0354 | 0.0 | 69.60 Neigh | 0.19151 | 0.19151 | 0.19151 | 0.0 | 12.87 Comm | 0.065793 | 0.065793 | 0.065793 | 0.0 | 4.42 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.04 Other | | 0.1943 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87156 -2229.8658 -2229.8658 48.143521 -24.555217 43.963273 125.02251 -2229.8658 0 87200 -2229.8658 -2229.8658 -5.6705913 1.1926039 -1.1885977 -17.01578 -2229.8658 0 87300 -2229.8658 -2229.8658 -1.0076235 -1.4461841 -1.1838189 -0.39286744 -2229.8658 0 87400 -2229.8658 -2229.8658 -0.0048095316 -0.052018978 -0.038934848 0.076525231 -2229.8658 0 87500 -2229.8658 -2229.8658 0.011648875 0.032331017 -0.050289151 0.052904761 -2229.8658 0 87566 -2229.8658 -2229.8658 0.0039049433 0.0050871482 0.00294452 0.0036831616 -2229.8658 0 Loop time of 1.01416 on 1 procs for 410 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 = -2229.86577778 -2229.86582001 -2229.86582001 Force two-norm initial, final = 0.449824 2.48245e-05 Force max component initial, final = 0.412136 1.677e-05 Final line search alpha, max atom move = 1 1.677e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71608 | 0.71608 | 0.71608 | 0.0 | 70.61 Neigh | 0.16614 | 0.16614 | 0.16614 | 0.0 | 16.38 Comm | 0.030211 | 0.030211 | 0.030211 | 0.0 | 2.98 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.05 Other | | 0.1011 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87566 -2229.8474 -2229.8474 28.885012 -19.563357 29.802766 76.415627 -2229.8474 0 87600 -2229.8474 -2229.8474 7.625388 19.84649 -1.5829137 4.6125879 -2229.8474 0 87700 -2229.8474 -2229.8474 -0.10597865 -0.076743198 -0.0072971946 -0.23389556 -2229.8474 0 87800 -2229.8474 -2229.8474 -0.037966926 0.008246965 -0.02592443 -0.096223313 -2229.8474 0 87887 -2229.8474 -2229.8474 0.004406644 -0.0004830582 0.0081957834 0.0055072066 -2229.8474 0 Loop time of 1.00672 on 1 procs for 321 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 = -2229.84742271 -2229.84744463 -2229.84744463 Force two-norm initial, final = 0.282907 3.4072e-05 Force max component initial, final = 0.251906 2.70178e-05 Final line search alpha, max atom move = 1 2.70178e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80542 | 0.80542 | 0.80542 | 0.0 | 80.00 Neigh | 0.10015 | 0.10015 | 0.10015 | 0.0 | 9.95 Comm | 0.025906 | 0.025906 | 0.025906 | 0.0 | 2.57 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.04 Other | | 0.07476 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48500 ave 48500 max 48500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48500 Ave neighs/atom = 418.103 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87887 -2229.8344 -2229.8344 9.5516133 -34.514149 15.63421 47.534779 -2229.8344 0 87900 -2229.8344 -2229.8344 -0.15448802 1.424911 0.2161163 -2.1044914 -2229.8344 0 88000 -2229.8344 -2229.8344 -0.24966309 -0.78011081 0.52215848 -0.49103693 -2229.8344 0 88100 -2229.8344 -2229.8344 -0.11267749 -0.2753124 0.25996674 -0.32268682 -2229.8344 0 88200 -2229.8344 -2229.8344 1.1379147 1.3111639 1.6654201 0.43716021 -2229.8344 0 88300 -2229.8344 -2229.8344 -0.036629614 0.020039042 0.061730233 -0.19165812 -2229.8344 0 88383 -2229.8344 -2229.8344 0.062799609 0.03574347 0.059405705 0.093249652 -2229.8344 0 Loop time of 1.39656 on 1 procs for 496 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.8344395 -2229.8344494 -2229.8344494 Force two-norm initial, final = 0.203657 0.00043368 Force max component initial, final = 0.156701 0.000307401 Final line search alpha, max atom move = 1 0.000307401 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 78.72 Neigh | 0.080629 | 0.080629 | 0.080629 | 0.0 | 5.77 Comm | 0.057401 | 0.057401 | 0.057401 | 0.0 | 4.11 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.05 Other | | 0.1584 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48500 ave 48500 max 48500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48500 Ave neighs/atom = 418.103 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88383 -2229.8268 -2229.8268 12.203694 -8.2487325 12.575644 32.284172 -2229.8268 0 88400 -2229.8268 -2229.8268 -1.0019911 -0.72286119 0.34078677 -2.6238989 -2229.8268 0 88500 -2229.8268 -2229.8268 0.14249215 0.055953873 -0.39695065 0.76847321 -2229.8268 0 88600 -2229.8268 -2229.8268 -0.34188168 -0.079755165 -0.47788508 -0.46800479 -2229.8268 0 88700 -2229.8268 -2229.8268 -0.081744615 -0.54549591 0.057456017 0.24280604 -2229.8268 0 88800 -2229.8268 -2229.8268 0.022638079 0.043807226 -0.0019479604 0.02605497 -2229.8268 0 88900 -2229.8268 -2229.8268 0.012667495 0.0068665335 0.020441654 0.010694299 -2229.8268 0 89000 -2229.8268 -2229.8268 2.6936841e-05 7.5204508e-05 3.8837994e-05 -3.3231979e-05 -2229.8268 0 89084 -2229.8268 -2229.8268 1.5140604e-08 3.034439e-08 3.5702025e-08 -2.0624603e-08 -2229.8268 0 Loop time of 2.18317 on 1 procs for 701 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.82679829 -2229.82680215 -2229.82680215 Force two-norm initial, final = 0.119507 3.58604e-10 Force max component initial, final = 0.106427 1.17694e-10 Final line search alpha, max atom move = 1 1.17694e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.791 | 1.791 | 1.791 | 0.0 | 82.04 Neigh | 0.081403 | 0.081403 | 0.081403 | 0.0 | 3.73 Comm | 0.072735 | 0.072735 | 0.072735 | 0.0 | 3.33 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.04 Other | | 0.237 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89084 -2229.8245 -2229.8245 3.7931272 -2.5963334 3.9134923 10.062223 -2229.8245 0 89100 -2229.8245 -2229.8245 0.51926646 0.34438148 -1.1361619 2.3495798 -2229.8245 0 89200 -2229.8245 -2229.8245 0.19230342 0.21432353 0.044917045 0.3176697 -2229.8245 0 89300 -2229.8245 -2229.8245 0.085567814 0.11544933 -0.035767432 0.17702154 -2229.8245 0 89400 -2229.8245 -2229.8245 0.028118359 0.0070311768 0.03711619 0.040207711 -2229.8245 0 89431 -2229.8245 -2229.8245 -0.041627926 -0.057510686 0.001021425 -0.068394515 -2229.8245 0 Loop time of 0.572444 on 1 procs for 347 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 = -2229.82446566 -2229.82446605 -2229.82446605 Force two-norm initial, final = 0.0372771 0.000381799 Force max component initial, final = 0.0331708 0.000225467 Final line search alpha, max atom move = 1 0.000225467 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47441 | 0.47441 | 0.47441 | 0.0 | 82.87 Neigh | 0.0116 | 0.0116 | 0.0116 | 0.0 | 2.03 Comm | 0.021328 | 0.021328 | 0.021328 | 0.0 | 3.73 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.07 Other | | 0.06458 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89431 -2229.8274 -2229.8274 -4.5953973 3.028561 -4.6814238 -12.133329 -2229.8274 0 89500 -2229.8274 -2229.8274 0.088067048 0.055077676 0.19230383 0.016819644 -2229.8274 0 89600 -2229.8274 -2229.8274 0.0090295624 0.0055906129 0.011801041 0.0096970338 -2229.8274 0 89629 -2229.8274 -2229.8274 -0.001172827 -0.004799467 0.0057855016 -0.0045045156 -2229.8274 0 Loop time of 0.649703 on 1 procs for 198 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.82744286 -2229.82744338 -2229.82744338 Force two-norm initial, final = 0.0447695 2.99922e-05 Force max component initial, final = 0.0399983 1.90723e-05 Final line search alpha, max atom move = 1 1.90723e-05 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52946 | 0.52946 | 0.52946 | 0.0 | 81.49 Neigh | 0.034337 | 0.034337 | 0.034337 | 0.0 | 5.29 Comm | 0.032562 | 0.032562 | 0.032562 | 0.0 | 5.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.03 Other | | 0.05306 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89629 -2229.8357 -2229.8357 -12.89165 8.7616102 -13.267166 -34.169395 -2229.8357 0 89700 -2229.8357 -2229.8357 -0.36091146 -0.057005883 -0.44320866 -0.58251984 -2229.8357 0 89800 -2229.8357 -2229.8357 -0.042413794 -0.020046293 0.038740064 -0.14593515 -2229.8357 0 89848 -2229.8357 -2229.8357 -0.040909397 -0.010467488 -0.016012875 -0.096247827 -2229.8357 0 Loop time of 0.598406 on 1 procs for 219 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 = -2229.83572722 -2229.83573157 -2229.83573157 Force two-norm initial, final = 0.126414 0.000404821 Force max component initial, final = 0.112642 0.000317287 Final line search alpha, max atom move = 1 0.000317287 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45865 | 0.45865 | 0.45865 | 0.0 | 76.65 Neigh | 0.040047 | 0.040047 | 0.040047 | 0.0 | 6.69 Comm | 0.021302 | 0.021302 | 0.021302 | 0.0 | 3.56 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.04 Other | | 0.07812 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89848 -2229.8494 -2229.8494 -10.329953 34.95126 -16.384917 -49.556201 -2229.8494 0 89900 -2229.8494 -2229.8494 -1.0573763 0.89527203 -5.27427 1.2068693 -2229.8494 0 90000 -2229.8494 -2229.8494 0.0089323107 0.0098608267 0.021312951 -0.0043768456 -2229.8494 0 90100 -2229.8494 -2229.8494 0.079796408 0.040593904 0.011081008 0.18771431 -2229.8494 0 90200 -2229.8494 -2229.8494 0.022864002 0.078199099 0.015368934 -0.024976026 -2229.8494 0 90245 -2229.8494 -2229.8494 -4.9963845e-05 0.0008771807 -0.00028101276 -0.00074605947 -2229.8494 0 Loop time of 0.602364 on 1 procs for 397 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.84937628 -2229.84938693 -2229.84938693 Force two-norm initial, final = 0.210444 5.5262e-06 Force max component initial, final = 0.163365 2.89166e-06 Final line search alpha, max atom move = 1 2.89166e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47249 | 0.47249 | 0.47249 | 0.0 | 78.44 Neigh | 0.046614 | 0.046614 | 0.046614 | 0.0 | 7.74 Comm | 0.023046 | 0.023046 | 0.023046 | 0.0 | 3.83 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.07 Other | | 0.05969 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90245 -2229.8684 -2229.8684 -29.575163 20.012127 -30.495198 -78.242416 -2229.8684 0 90300 -2229.8684 -2229.8684 -5.1144544 -3.1724175 -6.0319953 -6.1389505 -2229.8684 0 90400 -2229.8684 -2229.8684 -0.19766633 0.29616872 -1.4226171 0.53344937 -2229.8684 0 90500 -2229.8684 -2229.8684 0.12078626 0.36937033 0.14918842 -0.15619998 -2229.8684 0 90600 -2229.8684 -2229.8684 -0.10207188 -0.12800162 -0.010178948 -0.16803507 -2229.8684 0 90700 -2229.8684 -2229.8684 -0.0071723086 -0.0061649107 -0.00068325044 -0.014668765 -2229.8684 0 90800 -2229.8684 -2229.8684 -2.8924232e-05 1.1189141e-05 -2.184388e-05 -7.6117956e-05 -2229.8684 0 90900 -2229.8684 -2229.8684 -1.0451446e-05 -7.6286807e-05 2.5353428e-06 4.2397126e-05 -2229.8684 0 91000 -2229.8684 -2229.8684 -1.116171e-08 -2.8492884e-08 -6.735149e-08 6.2359244e-08 -2229.8684 0 91070 -2229.8684 -2229.8684 -1.6177039e-08 -3.2206947e-08 1.3578756e-08 -2.9902925e-08 -2229.8684 0 Loop time of 2.10488 on 1 procs for 825 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 = -2229.86837866 -2229.86840155 -2229.86840155 Force two-norm initial, final = 0.289587 1.93184e-10 Force max component initial, final = 0.25793 1.06171e-10 Final line search alpha, max atom move = 1 1.06171e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6177 | 1.6177 | 1.6177 | 0.0 | 76.86 Neigh | 0.11523 | 0.11523 | 0.11523 | 0.0 | 5.47 Comm | 0.11045 | 0.11045 | 0.11045 | 0.0 | 5.25 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.04 Other | | 0.2603 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91070 -2229.8927 -2229.8927 -37.824358 25.708306 -39.076895 -100.10448 -2229.8927 0 91100 -2229.8927 -2229.8927 -19.320054 -17.560176 -15.376962 -25.023025 -2229.8927 0 91200 -2229.8927 -2229.8927 -0.84953413 0.35335613 -3.8040854 0.90212689 -2229.8927 0 91300 -2229.8927 -2229.8927 -0.0051478095 -0.028982191 0.028225533 -0.01468677 -2229.8927 0 91400 -2229.8927 -2229.8927 -0.011856096 -0.040757186 0.01936598 -0.014177083 -2229.8927 0 91442 -2229.8927 -2229.8927 0.00078881018 0.00057563948 -0.00060736832 0.0023981594 -2229.8927 0 Loop time of 1.43551 on 1 procs for 372 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 = -2229.89265046 -2229.89268799 -2229.89268799 Force two-norm initial, final = 0.370659 1.08127e-05 Force max component initial, final = 0.329997 7.90561e-06 Final line search alpha, max atom move = 1 7.90561e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0403 | 1.0403 | 1.0403 | 0.0 | 72.47 Neigh | 0.25851 | 0.25851 | 0.25851 | 0.0 | 18.01 Comm | 0.030466 | 0.030466 | 0.030466 | 0.0 | 2.12 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.03 Other | | 0.1057 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 Neighbor list builds = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91442 -2229.9222 -2229.9222 -46.024903 31.419164 -47.659892 -121.83398 -2229.9222 0 91500 -2229.9222 -2229.9222 -1.8876347 0.33464892 -2.1433312 -3.8542219 -2229.9222 0 91600 -2229.9222 -2229.9222 -0.071666872 -0.55389814 0.41851044 -0.079612919 -2229.9222 0 91612 -2229.9222 -2229.9222 -0.089895634 -0.073230055 -0.12685776 -0.069599093 -2229.9222 0 Loop time of 0.326161 on 1 procs for 170 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 = -2229.92216767 -2229.92222335 -2229.92222335 Force two-norm initial, final = 0.451337 0.000628657 Force max component initial, final = 0.401626 0.000418184 Final line search alpha, max atom move = 1 0.000418184 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19583 | 0.19583 | 0.19583 | 0.0 | 60.04 Neigh | 0.091043 | 0.091043 | 0.091043 | 0.0 | 27.91 Comm | 0.014408 | 0.014408 | 0.014408 | 0.0 | 4.42 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.06 Other | | 0.02464 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91612 -2229.9569 -2229.9569 -54.259008 37.07285 -56.370277 -143.4796 -2229.9569 0 91700 -2229.957 -2229.957 -4.5514757 6.0373354 -8.7268544 -10.964908 -2229.957 0 91800 -2229.957 -2229.957 -0.0059341087 0.0089800019 -0.081287922 0.054505594 -2229.957 0 91844 -2229.957 -2229.957 -0.0049224297 -0.020104757 0.0075168918 -0.0021794235 -2229.957 0 Loop time of 0.631551 on 1 procs for 232 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 = -2229.95690197 -2229.95697911 -2229.95697911 Force two-norm initial, final = 0.531853 7.44123e-05 Force max component initial, final = 0.472976 6.62738e-05 Final line search alpha, max atom move = 1 6.62738e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43427 | 0.43427 | 0.43427 | 0.0 | 68.76 Neigh | 0.11721 | 0.11721 | 0.11721 | 0.0 | 18.56 Comm | 0.031395 | 0.031395 | 0.031395 | 0.0 | 4.97 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.04 Other | | 0.04836 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91844 -2229.9968 -2229.9968 -62.248489 42.874211 -64.822204 -164.79747 -2229.9968 0 91900 -2229.9969 -2229.9969 1.7035139 -8.7250883 3.1498275 10.685803 -2229.9969 0 92000 -2229.9969 -2229.9969 2.630428 1.2737715 5.1116267 1.5058859 -2229.9969 0 92100 -2229.9969 -2229.9969 0.015620694 0.010547566 0.012228279 0.024086236 -2229.9969 0 92200 -2229.9969 -2229.9969 -3.8827405e-05 3.5191291e-05 -0.00024574179 9.4068283e-05 -2229.9969 0 92236 -2229.9969 -2229.9969 -6.6776676e-07 -5.4588944e-05 0.00020713385 -0.00015454821 -2229.9969 0 Loop time of 1.39799 on 1 procs for 392 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 = -2229.99681862 -2229.99692072 -2229.99692072 Force two-norm initial, final = 0.611201 8.71781e-07 Force max component initial, final = 0.543244 6.82796e-07 Final line search alpha, max atom move = 1 6.82796e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93021 | 0.93021 | 0.93021 | 0.0 | 66.54 Neigh | 0.25897 | 0.25897 | 0.25897 | 0.0 | 18.52 Comm | 0.089034 | 0.089034 | 0.089034 | 0.0 | 6.37 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.03 Other | | 0.1192 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92236 -2230.0419 -2230.0419 -70.238183 48.667396 -73.419061 -185.96288 -2230.0419 0 92300 -2230.042 -2230.042 -10.619957 -8.8569656 -6.6260162 -16.376888 -2230.042 0 92400 -2230.042 -2230.042 -1.070945 -1.843837 -1.6598535 0.29085543 -2230.042 0 92500 -2230.042 -2230.042 -0.18720696 -0.23951516 -0.13433756 -0.18776817 -2230.042 0 92600 -2230.042 -2230.042 0.00055251787 -0.0037266478 0.0039009428 0.0014832587 -2230.042 0 92700 -2230.042 -2230.042 5.8925673e-05 3.725366e-05 8.7084604e-05 5.2438753e-05 -2230.042 0 92800 -2230.042 -2230.042 -2.1970937e-09 1.5243657e-08 -4.6935178e-09 -1.714142e-08 -2230.042 0 Loop time of 1.88987 on 1 procs for 564 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.04187705 -2230.04200724 -2230.04200724 Force two-norm initial, final = 0.690236 9.06714e-11 Force max component initial, final = 0.613007 5.6505e-11 Final line search alpha, max atom move = 1 5.6505e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2382 | 1.2382 | 1.2382 | 0.0 | 65.52 Neigh | 0.36867 | 0.36867 | 0.36867 | 0.0 | 19.51 Comm | 0.08454 | 0.08454 | 0.08454 | 0.0 | 4.47 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.04 Other | | 0.1976 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48511 ave 48511 max 48511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48511 Ave neighs/atom = 418.198 Neighbor list builds = 154 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92800 -2230.092 -2230.092 -78.141035 54.46933 -82.012362 -206.88007 -2230.092 0 92900 -2230.0922 -2230.0922 -5.1033099 2.278383 -2.953194 -14.635119 -2230.0922 0 93000 -2230.0922 -2230.0922 0.24770005 0.60680822 0.25013096 -0.11383904 -2230.0922 0 93020 -2230.0922 -2230.0922 -0.0006875847 -0.1352955 0.16121705 -0.027984304 -2230.0922 0 Loop time of 0.525649 on 1 procs for 220 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 = -2230.09202949 -2230.09219082 -2230.09219082 Force two-norm initial, final = 0.768518 0.000788159 Force max component initial, final = 0.681949 0.000531421 Final line search alpha, max atom move = 1 0.000531421 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32298 | 0.32298 | 0.32298 | 0.0 | 61.44 Neigh | 0.14221 | 0.14221 | 0.14221 | 0.0 | 27.05 Comm | 0.021062 | 0.021062 | 0.021062 | 0.0 | 4.01 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.05 Other | | 0.03906 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48511 ave 48511 max 48511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48511 Ave neighs/atom = 418.198 Neighbor list builds = 122 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93020 -2230.1472 -2230.1472 -96.906019 36.50025 -92.902295 -234.31601 -2230.1472 0 93100 -2230.1474 -2230.1474 1.400104 -5.8903295 10.367705 -0.27706318 -2230.1474 0 93200 -2230.1474 -2230.1474 5.2111532 4.6335417 6.3397426 4.6601753 -2230.1474 0 93300 -2230.1474 -2230.1474 0.27016424 0.23252466 0.2532644 0.32470366 -2230.1474 0 93400 -2230.1474 -2230.1474 3.7222344e-05 -0.00025673714 0.00023048012 0.00013792406 -2230.1474 0 93500 -2230.1474 -2230.1474 -4.3291571e-06 -3.0626393e-06 -5.7495601e-06 -4.1752718e-06 -2230.1474 0 93530 -2230.1474 -2230.1474 -6.1729153e-08 -3.6929265e-07 -3.8104096e-07 5.6514615e-07 -2230.1474 0 Loop time of 1.58276 on 1 procs for 510 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.14723176 -2230.14743267 -2230.14743267 Force two-norm initial, final = 0.854237 2.682e-09 Force max component initial, final = 0.772375 1.86289e-09 Final line search alpha, max atom move = 1 1.86289e-09 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9154 | 0.9154 | 0.9154 | 0.0 | 57.84 Neigh | 0.47691 | 0.47691 | 0.47691 | 0.0 | 30.13 Comm | 0.093601 | 0.093601 | 0.093601 | 0.0 | 5.91 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.04 Other | | 0.09614 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48511 ave 48511 max 48511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48511 Ave neighs/atom = 418.198 Neighbor list builds = 196 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93530 -2230.2077 -2230.2077 -104.73385 53.673825 -104.80306 -263.07233 -2230.2077 0 93600 -2230.2079 -2230.2079 -1.5909865 -7.8693215 -16.673147 19.769509 -2230.2079 0 93700 -2230.2079 -2230.2079 0.095242501 0.20711772 0.074285706 0.0043240765 -2230.2079 0 93800 -2230.2079 -2230.2079 -0.015696274 0.010476224 -0.043493498 -0.014071547 -2230.2079 0 93816 -2230.2079 -2230.2079 -0.011711047 -0.014310205 0.002616273 -0.02343921 -2230.2079 0 Loop time of 0.589526 on 1 procs for 286 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 = -2230.20765107 -2230.2078933 -2230.2078933 Force two-norm initial, final = 0.965574 9.14954e-05 Force max component initial, final = 0.867148 7.72613e-05 Final line search alpha, max atom move = 1 7.72613e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42453 | 0.42453 | 0.42453 | 0.0 | 72.01 Neigh | 0.10189 | 0.10189 | 0.10189 | 0.0 | 17.28 Comm | 0.020721 | 0.020721 | 0.020721 | 0.0 | 3.51 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.05 Other | | 0.04204 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48519 ave 48519 max 48519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48519 Ave neighs/atom = 418.267 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93816 -2230.2731 -2230.2731 -90.488075 102.17024 -107.30331 -266.33115 -2230.2731 0 93900 -2230.2734 -2230.2734 9.6316782 -2.0537217 39.688867 -8.7401107 -2230.2734 0 94000 -2230.2734 -2230.2734 -0.48189341 -1.2407901 -3.3801135 3.1752233 -2230.2734 0 94100 -2230.2734 -2230.2734 0.00026564589 0.011435522 -0.0086887238 -0.0019498606 -2230.2734 0 94200 -2230.2734 -2230.2734 8.6377814e-07 1.5418379e-06 2.6982996e-06 -1.6488031e-06 -2230.2734 0 94300 -2230.2734 -2230.2734 -6.1231012e-08 -9.9461701e-08 -2.084756e-07 1.2424426e-07 -2230.2734 0 94301 -2230.2734 -2230.2734 8.8613444e-09 2.4845099e-08 4.8025466e-08 -4.6286532e-08 -2230.2734 0 Loop time of 0.898825 on 1 procs for 485 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 = -2230.27314991 -2230.27341891 -2230.27341891 Force two-norm initial, final = 1.02117 5.00962e-10 Force max component initial, final = 0.877871 1.58298e-10 Final line search alpha, max atom move = 1 1.58298e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6273 | 0.6273 | 0.6273 | 0.0 | 69.79 Neigh | 0.13488 | 0.13488 | 0.13488 | 0.0 | 15.01 Comm | 0.032128 | 0.032128 | 0.032128 | 0.0 | 3.57 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.06 Other | | 0.1039 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48519 ave 48519 max 48519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48519 Ave neighs/atom = 418.267 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94301 -2230.3435 -2230.3435 -108.84298 77.593982 -116.51905 -287.60386 -2230.3435 0 94400 -2230.3438 -2230.3438 -5.9296735 -7.4118575 -6.6237279 -3.7534351 -2230.3438 0 94500 -2230.3438 -2230.3438 -0.011499854 -0.062979824 -0.11848071 0.14696097 -2230.3438 0 94600 -2230.3438 -2230.3438 -0.0010155398 -0.091528845 0.11802408 -0.029541855 -2230.3438 0 94700 -2230.3438 -2230.3438 0.000423613 0.00013108931 0.00033387484 0.00080587487 -2230.3438 0 94800 -2230.3438 -2230.3438 8.2239157e-06 0.00013206598 -6.7909303e-05 -3.948493e-05 -2230.3438 0 94811 -2230.3438 -2230.3438 -1.0233032e-05 -1.062304e-05 -8.3149527e-06 -1.1761104e-05 -2230.3438 0 Loop time of 0.9145 on 1 procs for 510 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 = -2230.34347168 -2230.3437849 -2230.3437849 Force two-norm initial, final = 1.07277 6.52025e-08 Force max component initial, final = 0.947973 3.8766e-08 Final line search alpha, max atom move = 1 3.8766e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67517 | 0.67517 | 0.67517 | 0.0 | 73.83 Neigh | 0.12976 | 0.12976 | 0.12976 | 0.0 | 14.19 Comm | 0.033468 | 0.033468 | 0.033468 | 0.0 | 3.66 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.07 Other | | 0.07536 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94811 -2230.4185 -2230.4185 -116.08038 83.601028 -125.12399 -306.71818 -2230.4185 0 94900 -2230.4189 -2230.4189 10.476539 0.10726166 -11.572919 42.895275 -2230.4189 0 95000 -2230.4189 -2230.4189 -0.45017117 -0.52250353 -0.50627205 -0.32173792 -2230.4189 0 95100 -2230.4189 -2230.4189 0.084162052 0.042924465 0.038927697 0.17063399 -2230.4189 0 95200 -2230.4189 -2230.4189 0.009242571 -0.00080402081 0.014204636 0.014327098 -2230.4189 0 95213 -2230.4189 -2230.4189 0.00031092574 -0.0006524323 -0.0006149758 0.0022001853 -2230.4189 0 Loop time of 0.834439 on 1 procs for 402 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 = -2230.41852744 -2230.41889088 -2230.41889088 Force two-norm initial, final = 1.14576 9.49525e-06 Force max component initial, final = 1.01095 7.25191e-06 Final line search alpha, max atom move = 1 7.25191e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58213 | 0.58213 | 0.58213 | 0.0 | 69.76 Neigh | 0.14966 | 0.14966 | 0.14966 | 0.0 | 17.94 Comm | 0.029615 | 0.029615 | 0.029615 | 0.0 | 3.55 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.05 Other | | 0.0725 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 150 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95213 -2230.4985 -2230.4985 -134.25235 74.151682 -136.24321 -340.66553 -2230.4985 0 95300 -2230.4989 -2230.4989 -1.23253 -2.1720735 -1.6305836 0.10506708 -2230.4989 0 95400 -2230.4989 -2230.4989 2.2946938 2.0717867 2.9569019 1.8553928 -2230.4989 0 95500 -2230.4989 -2230.4989 -0.044410552 -0.027600423 -0.0039318488 -0.10169939 -2230.4989 0 95600 -2230.4989 -2230.4989 -0.0037234045 0.017191948 -0.022466817 -0.0058953445 -2230.4989 0 95614 -2230.4989 -2230.4989 -0.0094440347 -0.0059375235 -0.0020115924 -0.020382988 -2230.4989 0 Loop time of 0.705069 on 1 procs for 401 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.49846056 -2230.49887599 -2230.49887599 Force two-norm initial, final = 1.25401 8.87375e-05 Force max component initial, final = 1.12282 6.71815e-05 Final line search alpha, max atom move = 1 6.71815e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48937 | 0.48937 | 0.48937 | 0.0 | 69.41 Neigh | 0.12324 | 0.12324 | 0.12324 | 0.0 | 17.48 Comm | 0.028931 | 0.028931 | 0.028931 | 0.0 | 4.10 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.06 Other | | 0.06296 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95614 -2230.583 -2230.583 -124.72458 108.69044 -142.41449 -340.44969 -2230.583 0 95700 -2230.5834 -2230.5834 -16.567288 -27.863435 -16.078949 -5.7594809 -2230.5834 0 95800 -2230.5834 -2230.5834 -0.287648 0.1002451 -0.25369733 -0.70949178 -2230.5834 0 95900 -2230.5834 -2230.5834 0.070382371 0.14288704 0.17151917 -0.10325909 -2230.5834 0 95931 -2230.5834 -2230.5834 -0.029241266 -0.072257434 -0.048888904 0.033422539 -2230.5834 0 Loop time of 0.607414 on 1 procs for 317 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 = -2230.58297628 -2230.58342157 -2230.58342157 Force two-norm initial, final = 1.28985 0.00037968 Force max component initial, final = 1.12208 0.000238142 Final line search alpha, max atom move = 1 0.000238142 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39996 | 0.39996 | 0.39996 | 0.0 | 65.85 Neigh | 0.1363 | 0.1363 | 0.1363 | 0.0 | 22.44 Comm | 0.024476 | 0.024476 | 0.024476 | 0.0 | 4.03 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.05 Other | | 0.04629 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 Neighbor list builds = 144 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95931 -2230.6719 -2230.6719 -136.87084 101.68434 -151.0412 -361.25568 -2230.6719 0 96000 -2230.6724 -2230.6724 -18.883089 -24.016448 -22.463011 -10.169808 -2230.6724 0 96100 -2230.6724 -2230.6724 -1.3321452 -3.7856008 0.56290236 -0.77373709 -2230.6724 0 96200 -2230.6724 -2230.6724 -0.25181248 -1.1576786 0.58806162 -0.18582051 -2230.6724 0 96300 -2230.6724 -2230.6724 -0.00030273263 0.0013629013 0.0010437213 -0.0033148204 -2230.6724 0 96346 -2230.6724 -2230.6724 5.1384585e-05 -0.00010926675 -4.154539e-07 0.00026383596 -2230.6724 0 Loop time of 1.18711 on 1 procs for 415 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 = -2230.67188786 -2230.6723841 -2230.6723841 Force two-norm initial, final = 1.35646 2.7544e-06 Force max component initial, final = 1.19062 8.6955e-07 Final line search alpha, max atom move = 1 8.6955e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75396 | 0.75396 | 0.75396 | 0.0 | 63.51 Neigh | 0.26579 | 0.26579 | 0.26579 | 0.0 | 22.39 Comm | 0.04975 | 0.04975 | 0.04975 | 0.0 | 4.19 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.028319 | 0.028319 | 0.028319 | 0.0 | 2.39 Other | | 0.08919 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 Neighbor list builds = 214 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96346 -2230.7651 -2230.7651 -132.3099 125.82694 -159.56129 -363.19533 -2230.7651 0 96400 -2230.7656 -2230.7656 -1.4728805 -4.6994069 -2.4080626 2.6888279 -2230.7656 0 96500 -2230.7656 -2230.7656 -0.0061310759 -0.66529775 1.6286123 -0.98170777 -2230.7656 0 96600 -2230.7656 -2230.7656 0.0010433289 -0.0024803774 0.0021193627 0.0034910014 -2230.7656 0 96700 -2230.7656 -2230.7656 -0.0012438035 -0.0012225539 -0.0012202317 -0.0012886248 -2230.7656 0 96800 -2230.7656 -2230.7656 7.3138374e-07 1.0025089e-06 5.2830873e-07 6.6333362e-07 -2230.7656 0 96826 -2230.7656 -2230.7656 5.6188611e-08 3.1179297e-06 -3.157993e-06 2.0862912e-07 -2230.7656 0 Loop time of 1.07595 on 1 procs for 480 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 = -2230.76511565 -2230.76564699 -2230.76564699 Force two-norm initial, final = 1.39611 1.46612e-08 Force max component initial, final = 1.19698 1.04076e-08 Final line search alpha, max atom move = 1 1.04076e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83368 | 0.83368 | 0.83368 | 0.0 | 77.48 Neigh | 0.12478 | 0.12478 | 0.12478 | 0.0 | 11.60 Comm | 0.045791 | 0.045791 | 0.045791 | 0.0 | 4.26 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.05 Other | | 0.07107 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48500 ave 48500 max 48500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48500 Ave neighs/atom = 418.103 Neighbor list builds = 131 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96826 -2230.8624 -2230.8624 -149.39517 114.19196 -168.08001 -394.29746 -2230.8624 0 96900 -2230.863 -2230.863 -11.121349 -18.513939 -18.36643 3.5163235 -2230.863 0 97000 -2230.863 -2230.863 -0.1298632 -0.19150419 -0.30236055 0.10427516 -2230.863 0 97100 -2230.863 -2230.863 0.083547967 -0.0085630736 0.14751122 0.11169575 -2230.863 0 97146 -2230.863 -2230.863 0.025831016 0.0037902224 0.054876061 0.018826765 -2230.863 0 Loop time of 0.759632 on 1 procs for 320 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 = -2230.86244437 -2230.86303845 -2230.86303845 Force two-norm initial, final = 1.48708 0.000194661 Force max component initial, final = 1.29945 0.000180846 Final line search alpha, max atom move = 1 0.000180846 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45905 | 0.45905 | 0.45905 | 0.0 | 60.43 Neigh | 0.1874 | 0.1874 | 0.1874 | 0.0 | 24.67 Comm | 0.054054 | 0.054054 | 0.054054 | 0.0 | 7.12 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.04 Other | | 0.05876 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97146 -2230.9637 -2230.9637 -155.18529 120.57088 -176.54192 -409.58483 -2230.9637 0 97200 -2230.9643 -2230.9643 -12.103682 -62.551302 -40.788464 67.028719 -2230.9643 0 97300 -2230.9643 -2230.9643 -0.071127949 -0.19434507 1.2963212 -1.31536 -2230.9643 0 97400 -2230.9643 -2230.9643 -0.035690482 0.078182954 -0.07392723 -0.11132717 -2230.9643 0 97500 -2230.9643 -2230.9643 0.001994039 0.0019979171 0.0013571434 0.0026270565 -2230.9643 0 97600 -2230.9643 -2230.9643 6.0767529e-05 7.3125693e-05 6.3496345e-05 4.5680549e-05 -2230.9643 0 97700 -2230.9643 -2230.9643 -1.2818713e-07 -5.6736359e-07 7.4059127e-07 -5.5778907e-07 -2230.9643 0 97728 -2230.9643 -2230.9643 8.47324e-08 -1.3024358e-07 1.6079131e-07 2.2364947e-07 -2230.9643 0 Loop time of 1.79369 on 1 procs for 582 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2230.96368542 -2230.96432804 -2230.96432804 Force two-norm initial, final = 1.54878 1.02882e-09 Force max component initial, final = 1.34979 7.37043e-10 Final line search alpha, max atom move = 1 7.37043e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4293 | 1.4293 | 1.4293 | 0.0 | 79.69 Neigh | 0.19359 | 0.19359 | 0.19359 | 0.0 | 10.79 Comm | 0.042521 | 0.042521 | 0.042521 | 0.0 | 2.37 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.04 Other | | 0.1274 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 174 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97728 -2231.0686 -2231.0686 -160.70166 127.01524 -185.07614 -424.04408 -2231.0686 0 97800 -2231.0693 -2231.0693 -5.1218946 -3.2976019 -9.1206539 -2.947428 -2231.0693 0 97900 -2231.0693 -2231.0693 -4.7402213 -7.4474511 3.803279 -10.576492 -2231.0693 0 98000 -2231.0693 -2231.0693 0.052033934 0.1207954 -0.0012636562 0.03657006 -2231.0693 0 98039 -2231.0693 -2231.0693 -0.027694814 -0.01157585 -0.011820944 -0.059687649 -2231.0693 0 Loop time of 1.16537 on 1 procs for 311 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 = -2231.06862707 -2231.06931712 -2231.06931712 Force two-norm initial, final = 1.60819 0.000216103 Force max component initial, final = 1.3974 0.000196696 Final line search alpha, max atom move = 1 0.000196696 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59261 | 0.59261 | 0.59261 | 0.0 | 50.85 Neigh | 0.39989 | 0.39989 | 0.39989 | 0.0 | 34.31 Comm | 0.08077 | 0.08077 | 0.08077 | 0.0 | 6.93 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.03 Other | | 0.09162 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 202 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98039 -2231.177 -2231.177 -165.8631 133.52689 -193.51925 -437.59695 -2231.177 0 98100 -2231.1778 -2231.1778 -46.826185 -96.253244 -40.688469 -3.5368411 -2231.1778 0 98200 -2231.1778 -2231.1778 -0.75813122 -1.6725369 -1.535996 0.93413921 -2231.1778 0 98300 -2231.1778 -2231.1778 0.49643878 0.025104122 0.51405321 0.95015901 -2231.1778 0 98400 -2231.1778 -2231.1778 -0.50386134 -0.27459004 -0.21852292 -1.0184711 -2231.1778 0 98500 -2231.1778 -2231.1778 -0.0015270487 -0.0130328 0.011284409 -0.0028327554 -2231.1778 0 98504 -2231.1778 -2231.1778 0.003363463 0.0011077948 0.0055724004 0.0034101937 -2231.1778 0 Loop time of 1.15236 on 1 procs for 465 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 = -2231.17704981 -2231.17778608 -2231.17778608 Force two-norm initial, final = 1.66488 2.63805e-05 Force max component initial, final = 1.44202 1.83623e-05 Final line search alpha, max atom move = 1 1.83623e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74372 | 0.74372 | 0.74372 | 0.0 | 64.54 Neigh | 0.28961 | 0.28961 | 0.28961 | 0.0 | 25.13 Comm | 0.031694 | 0.031694 | 0.031694 | 0.0 | 2.75 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.04 Other | | 0.08672 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98504 -2231.2887 -2231.2887 -170.5759 140.14008 -201.87381 -449.99398 -2231.2887 0 98600 -2231.2895 -2231.2895 2.2496149 1.6193172 1.5854302 3.5440974 -2231.2895 0 98700 -2231.2895 -2231.2895 0.29259645 0.16600837 0.97976186 -0.26798088 -2231.2895 0 98800 -2231.2895 -2231.2895 0.012037955 0.0097505325 0.020625241 0.0057380906 -2231.2895 0 98867 -2231.2895 -2231.2895 0.0014811463 -0.00064213145 0.00040385137 0.0046817189 -2231.2895 0 Loop time of 0.887138 on 1 procs for 363 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 = -2231.28871186 -2231.28949256 -2231.28949256 Force two-norm initial, final = 1.71819 1.70052e-05 Force max component initial, final = 1.48282 1.54273e-05 Final line search alpha, max atom move = 1 1.54273e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6126 | 0.6126 | 0.6126 | 0.0 | 69.05 Neigh | 0.15256 | 0.15256 | 0.15256 | 0.0 | 17.20 Comm | 0.028183 | 0.028183 | 0.028183 | 0.0 | 3.18 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.05 Other | | 0.09326 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 146 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98867 -2231.4033 -2231.4033 -185.86111 142.69646 -232.25722 -468.02255 -2231.4033 0 98900 -2231.4041 -2231.4041 -4.475673 -3.5991281 -3.0607064 -6.7671846 -2231.4041 0 99000 -2231.4042 -2231.4042 -17.623503 -9.1825626 -25.007355 -18.680591 -2231.4042 0 99100 -2231.4042 -2231.4042 0.003714713 1.4428309 -0.25396714 -1.1777196 -2231.4042 0 99200 -2231.4042 -2231.4042 -0.11784593 0.54152953 -0.8755636 -0.019503731 -2231.4042 0 99239 -2231.4042 -2231.4042 0.10472505 0.071632015 0.11986716 0.12267596 -2231.4042 0 Loop time of 0.984892 on 1 procs for 372 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 = -2231.40334977 -2231.40418527 -2231.40418527 Force two-norm initial, final = 1.81348 0.000652669 Force max component initial, final = 1.54218 0.00040423 Final line search alpha, max atom move = 1 0.00040423 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6078 | 0.6078 | 0.6078 | 0.0 | 61.71 Neigh | 0.23391 | 0.23391 | 0.23391 | 0.0 | 23.75 Comm | 0.048181 | 0.048181 | 0.048181 | 0.0 | 4.89 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.04 Other | | 0.09451 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48540 ave 48540 max 48540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48540 Ave neighs/atom = 418.448 Neighbor list builds = 160 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99239 -2231.5208 -2231.5208 -178.70405 153.68417 -218.39515 -471.40116 -2231.5208 0 99300 -2231.5216 -2231.5216 -0.60562902 -23.205776 26.525757 -5.1368682 -2231.5216 0 99400 -2231.5216 -2231.5216 -0.37604255 -0.56008385 -0.63914091 0.071097121 -2231.5216 0 99500 -2231.5216 -2231.5216 -0.19603686 -0.5592959 0.05905948 -0.087874154 -2231.5216 0 99600 -2231.5216 -2231.5216 -0.0028936639 -0.0010178376 -0.014817198 0.0071540438 -2231.5216 0 99612 -2231.5216 -2231.5216 0.02654567 0.04727641 0.0038277356 0.028532864 -2231.5216 0 Loop time of 0.720065 on 1 procs for 373 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 = -2231.52075167 -2231.52161353 -2231.52161353 Force two-norm initial, final = 1.81511 0.000182604 Force max component initial, final = 1.55325 0.000155766 Final line search alpha, max atom move = 1 0.000155766 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46064 | 0.46064 | 0.46064 | 0.0 | 63.97 Neigh | 0.17239 | 0.17239 | 0.17239 | 0.0 | 23.94 Comm | 0.029194 | 0.029194 | 0.029194 | 0.0 | 4.05 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.05 Other | | 0.05734 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48572 ave 48572 max 48572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48572 Ave neighs/atom = 418.724 Neighbor list builds = 166 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99612 -2231.6405 -2231.6405 -182.13545 160.50188 -226.62386 -480.28436 -2231.6405 0 99700 -2231.6414 -2231.6414 -48.84252 -72.551659 -46.02418 -27.951722 -2231.6414 0 99800 -2231.6414 -2231.6414 -0.46153227 -15.052707 2.182201 11.485909 -2231.6414 0 99900 -2231.6414 -2231.6414 -0.58626359 0.11341235 -1.1455001 -0.72670299 -2231.6414 0 100000 -2231.6414 -2231.6414 -0.040074163 -0.10594595 -0.07281977 0.05854323 -2231.6414 0 100100 -2231.6414 -2231.6414 5.0367838e-06 1.5239291e-05 -6.3344252e-06 6.2054858e-06 -2231.6414 0 100131 -2231.6414 -2231.6414 -0.0002202704 -0.00034415216 -0.00037322999 5.6570957e-05 -2231.6414 0 Loop time of 1.25949 on 1 procs for 519 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 = -2231.64050185 -2231.6413982 -2231.6413982 Force two-norm initial, final = 1.85833 1.68421e-06 Force max component initial, final = 1.58247 1.22971e-06 Final line search alpha, max atom move = 1 1.22971e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8354 | 0.8354 | 0.8354 | 0.0 | 66.33 Neigh | 0.26363 | 0.26363 | 0.26363 | 0.0 | 20.93 Comm | 0.049551 | 0.049551 | 0.049551 | 0.0 | 3.93 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.04 Other | | 0.1102 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48524 ave 48524 max 48524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48524 Ave neighs/atom = 418.31 Neighbor list builds = 250 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100131 -2231.7623 -2231.7623 -184.96852 167.37621 -234.61896 -487.6628 -2231.7623 0 100200 -2231.7632 -2231.7632 -39.898442 -66.675996 -26.119666 -26.899665 -2231.7632 0 100300 -2231.7632 -2231.7632 -0.39390998 1.1560696 -1.2084392 -1.1293604 -2231.7632 0 100400 -2231.7632 -2231.7632 -0.0038588088 -0.012500237 0.00052019517 0.00040361502 -2231.7632 0 100500 -2231.7632 -2231.7632 0.0011067681 0.00107685 0.0011418559 0.0011015984 -2231.7632 0 100587 -2231.7632 -2231.7632 -1.0105778e-06 -8.5958939e-07 -1.3476025e-06 -8.2454158e-07 -2231.7632 0 Loop time of 1.31941 on 1 procs for 456 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.76226098 -2231.76318758 -2231.76318758 Force two-norm initial, final = 1.89708 5.9826e-09 Force max component initial, final = 1.60672 4.4399e-09 Final line search alpha, max atom move = 1 4.4399e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88273 | 0.88273 | 0.88273 | 0.0 | 66.90 Neigh | 0.30632 | 0.30632 | 0.30632 | 0.0 | 23.22 Comm | 0.060325 | 0.060325 | 0.060325 | 0.0 | 4.57 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.04 Other | | 0.06946 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48524 ave 48524 max 48524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48524 Ave neighs/atom = 418.31 Neighbor list builds = 164 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100587 -2231.8856 -2231.8856 -187.18261 174.37736 -242.46792 -493.45726 -2231.8856 0 100600 -2231.8864 -2231.8864 -130.09405 -278.30563 80.525021 -192.50153 -2231.8864 0 100700 -2231.8866 -2231.8866 -28.585509 -25.469526 -55.485175 -4.8018249 -2231.8866 0 100800 -2231.8866 -2231.8866 -7.228037 -4.9973162 -12.961403 -3.7253923 -2231.8866 0 100900 -2231.8866 -2231.8866 -0.046133621 -0.089829267 0.0047991973 -0.053370792 -2231.8866 0 101000 -2231.8866 -2231.8866 -0.00077574273 -0.0010888321 0.00010208453 -0.0013404806 -2231.8866 0 101100 -2231.8866 -2231.8866 1.2993855e-05 0.00010967626 -0.000164974 9.4279306e-05 -2231.8866 0 101120 -2231.8866 -2231.8866 -4.6089044e-05 -5.9185759e-05 -9.0507815e-05 1.1426441e-05 -2231.8866 0 Loop time of 2.01217 on 1 procs for 533 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 = -2231.88564624 -2231.88659784 -2231.88659784 Force two-norm initial, final = 1.93133 4.62138e-07 Force max component initial, final = 1.62575 2.98182e-07 Final line search alpha, max atom move = 1 2.98182e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3854 | 1.3854 | 1.3854 | 0.0 | 68.85 Neigh | 0.38954 | 0.38954 | 0.38954 | 0.0 | 19.36 Comm | 0.10151 | 0.10151 | 0.10151 | 0.0 | 5.04 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.03 Other | | 0.1349 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48508 ave 48508 max 48508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48508 Ave neighs/atom = 418.172 Neighbor list builds = 206 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101120 -2232.0102 -2232.0102 -188.75708 181.45445 -250.1533 -497.5724 -2232.0102 0 101200 -2232.0112 -2232.0112 -3.0573226 -66.432011 44.959862 12.300181 -2232.0112 0 101300 -2232.0112 -2232.0112 13.31047 28.230634 15.663824 -3.9630464 -2232.0112 0 101400 -2232.0112 -2232.0112 -0.11045368 -0.1594559 0.040849552 -0.2127547 -2232.0112 0 101500 -2232.0112 -2232.0112 0.05755405 -0.0046079399 0.17494565 0.0023244362 -2232.0112 0 101600 -2232.0112 -2232.0112 0.0021672183 0.0018913861 -0.000668869 0.0052791379 -2232.0112 0 101700 -2232.0112 -2232.0112 0.0002211903 0.0002573815 0.00047612086 -6.993147e-05 -2232.0112 0 101800 -2232.0112 -2232.0112 0.00025681329 9.8153788e-06 0.00014953858 0.00061108591 -2232.0112 0 101900 -2232.0112 -2232.0112 -9.0499382e-07 -1.2846432e-06 -1.2619608e-06 -1.6837741e-07 -2232.0112 0 101917 -2232.0112 -2232.0112 -2.8527497e-08 -1.0850885e-07 1.4526663e-08 8.399698e-09 -2232.0112 0 Loop time of 1.67359 on 1 procs for 797 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 = -2232.01024054 -2232.01121114 -2232.01121114 Force two-norm initial, final = 1.9608 4.51915e-10 Force max component initial, final = 1.63925 3.57461e-10 Final line search alpha, max atom move = 1 3.57461e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2485 | 1.2485 | 1.2485 | 0.0 | 74.60 Neigh | 0.21572 | 0.21572 | 0.21572 | 0.0 | 12.89 Comm | 0.051531 | 0.051531 | 0.051531 | 0.0 | 3.08 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.05 Other | | 0.1568 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48508 ave 48508 max 48508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48508 Ave neighs/atom = 418.172 Neighbor list builds = 206 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101917 -2232.1356 -2232.1356 -200.63089 182.68977 -258.26466 -526.31778 -2232.1356 0 102000 -2232.1366 -2232.1366 0.67354878 9.8287106 -3.0623787 -4.7456856 -2232.1366 0 102100 -2232.1366 -2232.1366 0.24708465 0.73597654 -1.3008203 1.3060977 -2232.1366 0 102200 -2232.1366 -2232.1366 -0.053794562 -0.016404014 -0.27771161 0.13273194 -2232.1366 0 102300 -2232.1366 -2232.1366 0.019215405 -0.01090233 0.027032897 0.041515649 -2232.1366 0 102337 -2232.1366 -2232.1366 -0.0010412623 0.00025156594 -0.0071539574 0.0037786046 -2232.1366 0 Loop time of 0.858655 on 1 procs for 420 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 = -2232.13563084 -2232.13664067 -2232.13664067 Force two-norm initial, final = 2.05344 3.81975e-05 Force max component initial, final = 1.73389 2.35673e-05 Final line search alpha, max atom move = 1 2.35673e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54429 | 0.54429 | 0.54429 | 0.0 | 63.39 Neigh | 0.21299 | 0.21299 | 0.21299 | 0.0 | 24.80 Comm | 0.034637 | 0.034637 | 0.034637 | 0.0 | 4.03 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.05 Other | | 0.06617 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48508 ave 48508 max 48508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48508 Ave neighs/atom = 418.172 Neighbor list builds = 200 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102337 -2232.2614 -2232.2614 -189.8651 195.87665 -265.00018 -500.47176 -2232.2614 0 102400 -2232.2623 -2232.2623 -108.9343 -152.45881 -110.14393 -64.200153 -2232.2623 0 102500 -2232.2624 -2232.2624 -0.42780103 -0.59578588 -0.5004863 -0.18713092 -2232.2624 0 102600 -2232.2624 -2232.2624 -0.012099953 0.031974807 -0.060652478 -0.0076221885 -2232.2624 0 102700 -2232.2624 -2232.2624 0.00012156302 0.00019063229 5.2033872e-05 0.0001220229 -2232.2624 0 102800 -2232.2624 -2232.2624 3.184636e-07 -6.5115582e-07 -2.5572009e-07 1.8622667e-06 -2232.2624 0 102831 -2232.2624 -2232.2624 -6.8817531e-09 -1.1790406e-08 -1.122339e-09 -7.7325146e-09 -2232.2624 0 Loop time of 1.02423 on 1 procs for 494 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 = -2232.26137272 -2232.26236087 -2232.26236087 Force two-norm initial, final = 2.00489 1.57222e-10 Force max component initial, final = 1.64868 3.88381e-11 Final line search alpha, max atom move = 1 3.88381e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75896 | 0.75896 | 0.75896 | 0.0 | 74.10 Neigh | 0.14459 | 0.14459 | 0.14459 | 0.0 | 14.12 Comm | 0.033359 | 0.033359 | 0.033359 | 0.0 | 3.26 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.05 Other | | 0.08665 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48508 ave 48508 max 48508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48508 Ave neighs/atom = 418.172 Neighbor list builds = 152 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102831 -2232.3868 -2232.3868 -189.20909 203.15436 -272.0298 -498.75184 -2232.3868 0 102900 -2232.3878 -2232.3878 -87.813367 -133.39726 -55.786835 -74.256005 -2232.3878 0 103000 -2232.3878 -2232.3878 0.67861498 0.82148569 0.42521269 0.78914658 -2232.3878 0 103100 -2232.3878 -2232.3878 0.002360279 0.01531049 -0.010601958 0.0023723041 -2232.3878 0 103200 -2232.3878 -2232.3878 3.482164e-05 4.6673927e-05 2.3478525e-05 3.4312467e-05 -2232.3878 0 103300 -2232.3878 -2232.3878 2.977045e-07 -1.8083967e-06 2.6008648e-06 1.0064541e-07 -2232.3878 0 103382 -2232.3878 -2232.3878 -3.7653142e-07 -2.7070073e-07 -3.304975e-09 -8.5558856e-07 -2232.3878 0 Loop time of 1.39171 on 1 procs for 551 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 = -2232.38682462 -2232.38780977 -2232.38780977 Force two-norm initial, final = 2.01806 2.95759e-09 Force max component initial, final = 1.64296 2.81845e-09 Final line search alpha, max atom move = 1 2.81845e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97716 | 0.97716 | 0.97716 | 0.0 | 70.21 Neigh | 0.21208 | 0.21208 | 0.21208 | 0.0 | 15.24 Comm | 0.05148 | 0.05148 | 0.05148 | 0.0 | 3.70 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.05 Other | | 0.1502 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48508 ave 48508 max 48508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48508 Ave neighs/atom = 418.172 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103382 -2232.5115 -2232.5115 -182.25454 209.39846 -294.17377 -461.9883 -2232.5115 0 103400 -2232.5123 -2232.5123 -41.109237 -67.67195 6.7095164 -62.365276 -2232.5123 0 103500 -2232.5125 -2232.5125 0.82735715 0.91133632 -1.3949573 2.9656924 -2232.5125 0 103600 -2232.5125 -2232.5125 -2.6917234 -4.3289307 -1.1985315 -2.5477079 -2232.5125 0 103700 -2232.5125 -2232.5125 0.29935546 0.042319137 0.62211956 0.23362769 -2232.5125 0 103800 -2232.5125 -2232.5125 0.015569005 0.015468904 0.021343368 0.0098947448 -2232.5125 0 103900 -2232.5125 -2232.5125 -0.003631207 -0.010063935 -0.053118497 0.05228881 -2232.5125 0 104000 -2232.5125 -2232.5125 -0.0045995558 -0.0058778277 -0.0032062921 -0.0047145476 -2232.5125 0 104084 -2232.5125 -2232.5125 0.001766299 0.0032426357 0.00072507381 0.0013311876 -2232.5125 0 Loop time of 1.39435 on 1 procs for 702 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 = -2232.51150368 -2232.51247862 -2232.51247862 Force two-norm initial, final = 1.9625 1.70121e-05 Force max component initial, final = 1.5218 1.06806e-05 Final line search alpha, max atom move = 1 1.06806e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99434 | 0.99434 | 0.99434 | 0.0 | 71.31 Neigh | 0.20601 | 0.20601 | 0.20601 | 0.0 | 14.77 Comm | 0.052112 | 0.052112 | 0.052112 | 0.0 | 3.74 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.06 Other | | 0.1408 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48508 ave 48508 max 48508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48508 Ave neighs/atom = 418.172 Neighbor list builds = 188 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104084 -2232.6349 -2232.6349 -168.96307 227.76148 -285.37986 -449.27084 -2232.6349 0 104100 -2232.6356 -2232.6356 42.077417 -31.945718 105.6982 52.479771 -2232.6356 0 104200 -2232.6358 -2232.6358 1.8531387 2.3809168 3.5569874 -0.3784881 -2232.6358 0 104300 -2232.6358 -2232.6358 2.8938262 2.8777149 4.6991344 1.1046294 -2232.6358 0 104400 -2232.6358 -2232.6358 -0.067314701 -0.086698566 -0.06483572 -0.050409817 -2232.6358 0 104500 -2232.6358 -2232.6358 0.039859656 0.14011802 0.022505398 -0.043044453 -2232.6358 0 104600 -2232.6358 -2232.6358 0.0051599636 0.015611365 -0.098115545 0.097984071 -2232.6358 0 104700 -2232.6358 -2232.6358 0.048315647 0.065194552 0.040792708 0.038959681 -2232.6358 0 104800 -2232.6358 -2232.6358 0.0054364279 -0.0045935304 -0.0043142145 0.025217029 -2232.6358 0 104834 -2232.6358 -2232.6358 0.0026900194 -0.02186703 0.011266315 0.018670773 -2232.6358 0 Loop time of 1.46899 on 1 procs for 750 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 = -2232.63487918 -2232.63579524 -2232.63579524 Force two-norm initial, final = 1.93743 0.00010189 Force max component initial, final = 1.47985 7.2023e-05 Final line search alpha, max atom move = 1 7.2023e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0421 | 1.0421 | 1.0421 | 0.0 | 70.94 Neigh | 0.22324 | 0.22324 | 0.22324 | 0.0 | 15.20 Comm | 0.055104 | 0.055104 | 0.055104 | 0.0 | 3.75 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.06 Other | | 0.1474 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48508 ave 48508 max 48508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48508 Ave neighs/atom = 418.172 Neighbor list builds = 198 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104834 -2232.7561 -2232.7561 -181.99237 225.1619 -291.3724 -479.76661 -2232.7561 0 104900 -2232.757 -2232.757 -25.421554 -9.9164632 -49.366237 -16.981961 -2232.757 0 105000 -2232.757 -2232.757 8.727341 10.554998 8.9558718 6.671153 -2232.757 0 105100 -2232.757 -2232.757 0.45429439 0.15796551 -0.86891717 2.0738348 -2232.757 0 105200 -2232.757 -2232.757 0.20724073 0.26909022 0.17864339 0.17398857 -2232.757 0 105273 -2232.757 -2232.757 -0.076808518 -0.11885062 -0.03315269 -0.078422243 -2232.757 0 Loop time of 1.04342 on 1 procs for 439 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 = -2232.75611096 -2232.7570343 -2232.7570343 Force two-norm initial, final = 2.02045 0.000494555 Force max component initial, final = 1.58025 0.000391442 Final line search alpha, max atom move = 1 0.000391442 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62016 | 0.62016 | 0.62016 | 0.0 | 59.44 Neigh | 0.29091 | 0.29091 | 0.29091 | 0.0 | 27.88 Comm | 0.041499 | 0.041499 | 0.041499 | 0.0 | 3.98 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.05 Other | | 0.09022 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48508 ave 48508 max 48508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48508 Ave neighs/atom = 418.172 Neighbor list builds = 248 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105273 -2232.8746 -2232.8746 -177.66546 232.46189 -297.13072 -468.32755 -2232.8746 0 105300 -2232.8754 -2232.8754 -23.075807 -85.001336 8.0536428 7.7202714 -2232.8754 0 105400 -2232.8755 -2232.8755 2.8499956 0.73388211 3.5725377 4.2435671 -2232.8755 0 105500 -2232.8755 -2232.8755 -1.6247706 -2.9268797 -2.1571453 0.2097133 -2232.8755 0 105600 -2232.8755 -2232.8755 0.000159132 0.00010797333 0.00013385128 0.00023557138 -2232.8755 0 105617 -2232.8755 -2232.8755 -7.0244234e-05 -0.00025569585 -0.00036798308 0.00041294623 -2232.8755 0 Loop time of 1.06576 on 1 procs for 344 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 = -2232.87459212 -2232.8754759 -2232.8754759 Force two-norm initial, final = 2.00801 2.33868e-06 Force max component initial, final = 1.54252 1.36012e-06 Final line search alpha, max atom move = 1 1.36012e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62108 | 0.62108 | 0.62108 | 0.0 | 58.28 Neigh | 0.24606 | 0.24606 | 0.24606 | 0.0 | 23.09 Comm | 0.049575 | 0.049575 | 0.049575 | 0.0 | 4.65 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.04 Other | | 0.1485 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48508 ave 48508 max 48508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48508 Ave neighs/atom = 418.172 Neighbor list builds = 192 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105617 -2232.9896 -2232.9896 -172.10104 239.96155 -302.38174 -453.88293 -2232.9896 0 105700 -2232.9904 -2232.9904 -27.403388 -11.184679 -50.078359 -20.947127 -2232.9904 0 105800 -2232.9904 -2232.9904 -1.9192365 0.25796125 -3.5827584 -2.4329124 -2232.9904 0 105900 -2232.9904 -2232.9904 0.11960942 0.33093516 0.052088538 -0.024195451 -2232.9904 0 106000 -2232.9904 -2232.9904 0.0016853229 0.0012649737 0.0023163042 0.0014746908 -2232.9904 0 106100 -2232.9904 -2232.9904 -0.00022980507 -0.00016554997 -8.0223956e-05 -0.00044364128 -2232.9904 0 106194 -2232.9904 -2232.9904 1.2913582e-07 -1.0350576e-06 1.3910753e-06 3.1389764e-08 -2232.9904 0 Loop time of 1.61978 on 1 procs for 577 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 = -2232.98955011 -2232.99038613 -2232.99038613 Force two-norm initial, final = 1.98837 5.78988e-09 Force max component initial, final = 1.49489 4.58158e-09 Final line search alpha, max atom move = 1 4.58158e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0696 | 1.0696 | 1.0696 | 0.0 | 66.03 Neigh | 0.34412 | 0.34412 | 0.34412 | 0.0 | 21.24 Comm | 0.079469 | 0.079469 | 0.079469 | 0.0 | 4.91 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.05 Other | | 0.1257 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 Neighbor list builds = 160 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106194 -2233.1003 -2233.1003 -176.50329 221.46196 -312.75178 -438.22004 -2233.1003 0 106200 -2233.1008 -2233.1008 51.016511 -15.280123 26.933131 141.39653 -2233.1008 0 106300 -2233.1011 -2233.1011 2.9184146 1.8700305 3.9161685 2.9690448 -2233.1011 0 106400 -2233.1011 -2233.1011 0.17307094 -0.33992769 0.70538744 0.15375308 -2233.1011 0 106500 -2233.1011 -2233.1011 0.035034329 0.10952251 0.04102246 -0.045441983 -2233.1011 0 106600 -2233.1011 -2233.1011 -0.0054948047 -0.0044790263 -0.0023284707 -0.0096769173 -2233.1011 0 106700 -2233.1011 -2233.1011 -1.1520578e-05 -4.8670058e-06 -1.7094888e-05 -1.259984e-05 -2233.1011 0 106800 -2233.1011 -2233.1011 -2.0541249e-06 -1.9043892e-06 -1.3423385e-06 -2.915647e-06 -2233.1011 0 106900 -2233.1011 -2233.1011 1.4627689e-08 5.4103325e-08 -4.1185906e-08 3.0965648e-08 -2233.1011 0 106913 -2233.1011 -2233.1011 3.7940315e-08 3.5278814e-08 6.4027888e-08 1.4514243e-08 -2233.1011 0 Loop time of 1.80389 on 1 procs for 719 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.10030306 -2233.10108511 -2233.10108511 Force two-norm initial, final = 1.94208 2.61816e-10 Force max component initial, final = 1.44326 2.10872e-10 Final line search alpha, max atom move = 1 2.10872e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3762 | 1.3762 | 1.3762 | 0.0 | 76.29 Neigh | 0.20262 | 0.20262 | 0.20262 | 0.0 | 11.23 Comm | 0.07651 | 0.07651 | 0.07651 | 0.0 | 4.24 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.04 Other | | 0.1476 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 136 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106913 -2233.206 -2233.206 -157.7721 254.40254 -311.57797 -416.14088 -2233.206 0 107000 -2233.2067 -2233.2067 -11.584196 -36.510148 2.9965505 -1.2389903 -2233.2067 0 107100 -2233.2067 -2233.2067 -0.19730139 0.27101056 0.34781411 -1.2107288 -2233.2067 0 107200 -2233.2067 -2233.2067 0.07771089 0.040254472 0.072464362 0.12041384 -2233.2067 0 107300 -2233.2067 -2233.2067 0.0011114322 0.0032863306 0.0054149414 -0.0053669753 -2233.2067 0 107400 -2233.2067 -2233.2067 2.9933213e-05 0.00018268588 -0.00014831831 5.5432076e-05 -2233.2067 0 107500 -2233.2067 -2233.2067 -1.0318283e-08 2.9284241e-08 1.0875451e-08 -7.1114542e-08 -2233.2067 0 107540 -2233.2067 -2233.2067 -2.4216654e-08 -6.4368459e-09 2.9872088e-09 -6.9200326e-08 -2233.2067 0 Loop time of 1.34655 on 1 procs for 627 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.20602011 -2233.20673391 -2233.20673391 Force two-norm initial, final = 1.92864 2.34918e-10 Force max component initial, final = 1.3705 2.27903e-10 Final line search alpha, max atom move = 1 2.27903e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99299 | 0.99299 | 0.99299 | 0.0 | 73.74 Neigh | 0.15627 | 0.15627 | 0.15627 | 0.0 | 11.61 Comm | 0.064585 | 0.064585 | 0.064585 | 0.0 | 4.80 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.05 Other | | 0.1319 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 168 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107540 -2233.3058 -2233.3058 -148.73841 261.5807 -315.32448 -392.47145 -2233.3058 0 107600 -2233.3064 -2233.3064 -6.7587998 -9.4148564 -23.374719 12.513176 -2233.3064 0 107700 -2233.3064 -2233.3064 -0.63721657 -6.7402555 9.083917 -4.2553113 -2233.3064 0 107800 -2233.3064 -2233.3064 0.019629523 -0.058013844 0.458087 -0.34118459 -2233.3064 0 107900 -2233.3064 -2233.3064 1.8192165e-05 0.00012546337 0.00042621079 -0.00049709766 -2233.3064 0 107994 -2233.3064 -2233.3064 -9.0005475e-07 -5.514728e-07 -1.7193152e-06 -4.2937627e-07 -2233.3064 0 Loop time of 1.17279 on 1 procs for 454 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 = -2233.3057876 -2233.30642915 -2233.30642915 Force two-norm initial, final = 1.88895 6.11886e-09 Force max component initial, final = 1.29251 5.66217e-09 Final line search alpha, max atom move = 1 5.66217e-09 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72676 | 0.72676 | 0.72676 | 0.0 | 61.97 Neigh | 0.29326 | 0.29326 | 0.29326 | 0.0 | 25.01 Comm | 0.03811 | 0.03811 | 0.03811 | 0.0 | 3.25 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.04 Other | | 0.114 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 Neighbor list builds = 196 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107994 -2233.3987 -2233.3987 -138.4357 268.62404 -318.46993 -365.46122 -2233.3987 0 108000 -2233.3991 -2233.3991 -168.19483 -111.46275 -443.05453 49.932778 -2233.3991 0 108100 -2233.3993 -2233.3993 5.2121606 4.825188 7.1811919 3.6301019 -2233.3993 0 108200 -2233.3993 -2233.3993 0.46380567 -0.1240953 1.4029418 0.11257053 -2233.3993 0 108300 -2233.3993 -2233.3993 0.0092084209 0.041983404 -0.020476152 0.0061180109 -2233.3993 0 108400 -2233.3993 -2233.3993 0.00018294535 0.00046683696 8.4265576e-05 -2.2664911e-06 -2233.3993 0 108500 -2233.3993 -2233.3993 0.00020470318 0.00046595645 -6.1210366e-05 0.00020936347 -2233.3993 0 108600 -2233.3993 -2233.3993 1.2060726e-06 -1.1629194e-05 3.40414e-05 -1.8793988e-05 -2233.3993 0 108700 -2233.3993 -2233.3993 -5.861535e-08 -3.6733577e-08 -1.0865597e-07 -3.0456509e-08 -2233.3993 0 108747 -2233.3993 -2233.3993 2.8347977e-08 7.7312704e-08 -1.5454799e-07 1.6227922e-07 -2233.3993 0 Loop time of 1.34572 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.39873727 -2233.39930098 -2233.39930098 Force two-norm initial, final = 1.84334 7.82899e-10 Force max component initial, final = 1.20352 5.34417e-10 Final line search alpha, max atom move = 1 5.34417e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97419 | 0.97419 | 0.97419 | 0.0 | 72.39 Neigh | 0.18653 | 0.18653 | 0.18653 | 0.0 | 13.86 Comm | 0.053569 | 0.053569 | 0.053569 | 0.0 | 3.98 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.1304 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 Neighbor list builds = 172 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108747 -2233.484 -2233.484 -126.83243 275.49165 -320.97099 -335.01795 -2233.484 0 108800 -2233.4844 -2233.4844 -10.992213 4.1320402 -24.351627 -12.757052 -2233.4844 0 108900 -2233.4845 -2233.4845 -3.2427023 -5.5371793 -2.8033581 -1.3875695 -2233.4845 0 109000 -2233.4845 -2233.4845 0.0076494204 -0.2188259 0.032943488 0.20883067 -2233.4845 0 109066 -2233.4845 -2233.4845 -0.057644369 -0.038671817 -0.14425901 0.0099977246 -2233.4845 0 Loop time of 1.23938 on 1 procs for 319 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2233.48397507 -2233.4844572 -2233.4844572 Force two-norm initial, final = 1.7927 0.00064062 Force max component initial, final = 1.10324 0.000475063 Final line search alpha, max atom move = 1 0.000475063 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80187 | 0.80187 | 0.80187 | 0.0 | 64.70 Neigh | 0.32283 | 0.32283 | 0.32283 | 0.0 | 26.05 Comm | 0.045736 | 0.045736 | 0.045736 | 0.0 | 3.69 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.03 Other | | 0.06851 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 194 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109066 -2233.5606 -2233.5606 -113.96395 282.09873 -322.92927 -301.0613 -2233.5606 0 109100 -2233.561 -2233.561 9.7513643 -26.96018 46.67008 9.5441931 -2233.561 0 109200 -2233.561 -2233.561 0.56334275 1.9147542 -0.33315679 0.10843082 -2233.561 0 109300 -2233.561 -2233.561 -0.0042678029 -0.0066547164 0.0029347837 -0.0090834761 -2233.561 0 109329 -2233.561 -2233.561 0.00062717376 0.0010811291 0.0028044312 -0.0020040389 -2233.561 0 Loop time of 0.857506 on 1 procs for 263 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 = -2233.56059107 -2233.5609904 -2233.5609904 Force two-norm initial, final = 1.73847 2.41671e-05 Force max component initial, final = 1.06341 9.23516e-06 Final line search alpha, max atom move = 1 9.23516e-06 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48711 | 0.48711 | 0.48711 | 0.0 | 56.81 Neigh | 0.26283 | 0.26283 | 0.26283 | 0.0 | 30.65 Comm | 0.024447 | 0.024447 | 0.024447 | 0.0 | 2.85 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.03 Other | | 0.08277 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 142 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109329 -2233.6277 -2233.6277 -99.646937 288.51483 -323.87257 -263.58308 -2233.6277 0 109400 -2233.628 -2233.628 1.848579 0.21751099 1.9706169 3.357609 -2233.628 0 109500 -2233.628 -2233.628 -0.43257745 -0.42621298 -0.35123473 -0.52028463 -2233.628 0 109600 -2233.628 -2233.628 0.00023702659 0.0028620628 -0.0031312932 0.00098031017 -2233.628 0 109691 -2233.628 -2233.628 -4.5701491e-07 5.4248306e-05 -1.9979852e-05 -3.5639499e-05 -2233.628 0 Loop time of 0.964964 on 1 procs for 362 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 = -2233.62766891 -2233.62798628 -2233.62798628 Force two-norm initial, final = 1.68178 2.3069e-07 Force max component initial, final = 1.06649 1.78625e-07 Final line search alpha, max atom move = 1 1.78625e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66659 | 0.66659 | 0.66659 | 0.0 | 69.08 Neigh | 0.17515 | 0.17515 | 0.17515 | 0.0 | 18.15 Comm | 0.047814 | 0.047814 | 0.047814 | 0.0 | 4.95 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.04 Other | | 0.07491 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 120 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109691 -2233.6843 -2233.6843 -84.057909 294.56506 -324.20428 -222.53451 -2233.6843 0 109700 -2233.6845 -2233.6845 8.691022 3.1901465 14.435543 8.4473768 -2233.6845 0 109800 -2233.6845 -2233.6845 -1.3002522 -2.0236929 -1.2570447 -0.62001906 -2233.6845 0 109900 -2233.6845 -2233.6845 -0.10808102 -0.010636915 -0.15625968 -0.15734648 -2233.6845 0 110000 -2233.6845 -2233.6845 -0.00015572664 -0.00013680387 -0.00014865087 -0.00018172519 -2233.6845 0 110100 -2233.6845 -2233.6845 9.5262828e-07 -3.4499168e-06 4.189869e-06 2.1179327e-06 -2233.6845 0 110129 -2233.6845 -2233.6845 -2.0205208e-07 -1.7974151e-07 5.6399283e-08 -4.8281402e-07 -2233.6845 0 Loop time of 0.846211 on 1 procs for 438 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 = -2233.68429341 -2233.68453341 -2233.68453341 Force two-norm initial, final = 1.62557 1.8006e-09 Force max component initial, final = 1.06756 1.58985e-09 Final line search alpha, max atom move = 1 1.58985e-09 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61822 | 0.61822 | 0.61822 | 0.0 | 73.06 Neigh | 0.11131 | 0.11131 | 0.11131 | 0.0 | 13.15 Comm | 0.032201 | 0.032201 | 0.032201 | 0.0 | 3.81 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.06 Other | | 0.08384 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110129 -2233.7296 -2233.7296 -67.154776 300.2339 -323.74113 -177.9571 -2233.7296 0 110200 -2233.7297 -2233.7297 -5.0134228 -5.6799035 -7.6792888 -1.6810762 -2233.7297 0 110300 -2233.7297 -2233.7297 -0.19691854 0.31005821 -0.77409757 -0.12671625 -2233.7297 0 110400 -2233.7297 -2233.7297 -0.065176135 0.13194961 -0.29776806 -0.029709958 -2233.7297 0 110500 -2233.7297 -2233.7297 -0.026166742 -0.18234088 0.14470087 -0.040860213 -2233.7297 0 110600 -2233.7297 -2233.7297 -1.5349781e-05 -4.8852218e-05 1.7420659e-05 -1.4617783e-05 -2233.7297 0 110700 -2233.7297 -2233.7297 -1.1257451e-05 6.9890273e-07 -4.7874625e-05 1.3403369e-05 -2233.7297 0 110795 -2233.7297 -2233.7297 1.4006996e-06 3.573933e-07 2.4347282e-06 1.4099774e-06 -2233.7297 0 Loop time of 1.5375 on 1 procs for 666 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 = -2233.72956342 -2233.72973402 -2233.72973402 Force two-norm initial, final = 1.57262 9.35465e-09 Force max component initial, final = 1.06602 8.01737e-09 Final line search alpha, max atom move = 1 8.01737e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1603 | 1.1603 | 1.1603 | 0.0 | 75.47 Neigh | 0.15231 | 0.15231 | 0.15231 | 0.0 | 9.91 Comm | 0.042926 | 0.042926 | 0.042926 | 0.0 | 2.79 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.05 Other | | 0.1811 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 118 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110795 -2233.7626 -2233.7626 -48.971826 305.45998 -322.46111 -129.91435 -2233.7626 0 110800 -2233.7627 -2233.7627 -24.794609 30.882097 -125.03455 19.768622 -2233.7627 0 110900 -2233.7627 -2233.7627 1.477243 -1.4947294 3.8365569 2.0899016 -2233.7627 0 111000 -2233.7627 -2233.7627 0.044708558 0.11593737 -0.30128803 0.31947633 -2233.7627 0 111100 -2233.7627 -2233.7627 3.395337e-05 8.4694813e-06 4.7190664e-05 4.6199965e-05 -2233.7627 0 111169 -2233.7627 -2233.7627 7.6735404e-09 4.1039162e-07 -4.4590429e-07 5.8533295e-08 -2233.7627 0 Loop time of 0.767589 on 1 procs for 374 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 = -2233.76260298 -2233.76271595 -2233.76271595 Force two-norm initial, final = 1.52663 6.87593e-09 Force max component initial, final = 1.0618 1.50462e-09 Final line search alpha, max atom move = 1 1.50462e-09 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57527 | 0.57527 | 0.57527 | 0.0 | 74.95 Neigh | 0.099212 | 0.099212 | 0.099212 | 0.0 | 12.93 Comm | 0.027151 | 0.027151 | 0.027151 | 0.0 | 3.54 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.06 Other | | 0.0654 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111169 -2233.7826 -2233.7826 -29.560286 310.18033 -320.34611 -78.515076 -2233.7826 0 111200 -2233.7826 -2233.7826 -1.0831242 -0.659723 1.5207873 -4.1104369 -2233.7826 0 111300 -2233.7826 -2233.7826 0.2212732 0.54858811 0.35870932 -0.24347784 -2233.7826 0 111400 -2233.7826 -2233.7826 0.017865793 -0.071556599 0.038175497 0.086978481 -2233.7826 0 111500 -2233.7826 -2233.7826 -0.0021793637 -0.023152237 0.00078585878 0.015828287 -2233.7826 0 111600 -2233.7826 -2233.7826 0.00056252005 0.00062588242 0.00047938193 0.0005822958 -2233.7826 0 111638 -2233.7826 -2233.7826 4.5946807e-05 3.0362634e-05 5.9823607e-05 4.765418e-05 -2233.7826 0 Loop time of 1.17495 on 1 procs for 469 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 = -2233.78257432 -2233.78264545 -2233.78264545 Force two-norm initial, final = 1.4919 2.71534e-07 Force max component initial, final = 1.05482 1.96992e-07 Final line search alpha, max atom move = 1 1.96992e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89283 | 0.89283 | 0.89283 | 0.0 | 75.99 Neigh | 0.11406 | 0.11406 | 0.11406 | 0.0 | 9.71 Comm | 0.048974 | 0.048974 | 0.048974 | 0.0 | 4.17 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.05 Other | | 0.1184 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111638 -2233.7887 -2233.7887 -8.9898517 314.33084 -317.38599 -23.914412 -2233.7887 0 111700 -2233.7887 -2233.7887 -1.6690109 -1.4892469 -0.69197524 -2.8258105 -2233.7887 0 111800 -2233.7887 -2233.7887 -0.024921523 -0.17648239 0.017656984 0.084060835 -2233.7887 0 111867 -2233.7887 -2233.7887 0.12093866 0.12076083 0.083360583 0.15869456 -2233.7887 0 Loop time of 0.599574 on 1 procs for 229 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 = -2233.78869129 -2233.78874051 -2233.78874051 Force two-norm initial, final = 1.47306 0.000900552 Force max component initial, final = 1.04507 0.00052254 Final line search alpha, max atom move = 1 0.00052254 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47964 | 0.47964 | 0.47964 | 0.0 | 80.00 Neigh | 0.039165 | 0.039165 | 0.039165 | 0.0 | 6.53 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 2.47 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.04 Other | | 0.06564 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48515 ave 48515 max 48515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48515 Ave neighs/atom = 418.233 Neighbor list builds = 38 Dangerous builds = 24 All done Total wall time: 0:06:09 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.66607 5.66607 5.66607 Created orthogonal box = (0 0 0) to (6.9395 4.00652 189.736) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.25266 8.01304 9.81393 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 = 16.682 ghost atom cutoff = 16.682 binsize = 8.341, bins = 1 1 23 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) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2191.0603 -2191.0603 59866.888 -4725.0919 -4725.0919 189050.85 -2191.0603 0 100 -2224.7394 -2224.7394 727.97543 473.29182 1987.4378 -276.80332 -2224.7394 0 200 -2225.053 -2225.053 107.5984 258.35892 -133.84491 198.28119 -2225.053 0 300 -2225.1053 -2225.1053 49.920508 267.41605 177.92291 -295.57743 -2225.1053 0 400 -2225.1332 -2225.1332 13.396035 19.337864 6.9355868 13.914654 -2225.1332 0 500 -2225.1334 -2225.1334 -5.8134526 -2.8679687 -1.6814982 -12.890891 -2225.1334 0 600 -2225.1334 -2225.1334 -0.031313753 -2.2410944 2.8804158 -0.73326268 -2225.1334 0 700 -2226.1797 -2226.1797 -3178.6919 -3680.0046 1937.6121 -7793.6833 -2226.1797 0 800 -2231.0485 -2231.0485 -231.67952 -1477.0672 -57.460395 839.48901 -2231.0485 0 900 -2231.7227 -2231.7227 2881.6081 2972.9401 4610.3555 1061.5287 -2231.7227 0 1000 -2232.5243 -2232.5243 1470.6966 4032.164 1308.9597 -929.03381 -2232.5243 0 1100 -2232.7715 -2232.7715 256.30237 -31.643999 580.75514 219.79596 -2232.7715 0 1200 -2232.8594 -2232.8594 607.16304 55.037737 1235.0904 531.36094 -2232.8594 0 1300 -2232.9288 -2232.9288 802.54903 682.17636 -800.07208 2525.5428 -2232.9288 0 1400 -2233.2203 -2233.2203 -11.679977 -40.780351 8.0563658 -2.3159452 -2233.2203 0 1500 -2233.2248 -2233.2248 55.203968 251.28459 24.603773 -110.27646 -2233.2248 0 1600 -2233.2311 -2233.2311 83.113761 -27.873327 184.51209 92.702525 -2233.2311 0 1700 -2233.2314 -2233.2314 -12.817232 33.911514 -28.115475 -44.247734 -2233.2314 0 1800 -2233.2315 -2233.2315 -12.746714 -21.713212 -4.5073716 -12.019559 -2233.2315 0 1900 -2233.2315 -2233.2315 7.0902144 12.991678 6.8968379 1.3821273 -2233.2315 0 2000 -2233.2315 -2233.2315 -0.60346954 -0.66635026 2.1127523 -3.2568107 -2233.2315 0 2100 -2233.2315 -2233.2315 -8.2688297 -11.47054 -3.4117701 -9.9241791 -2233.2315 0 2200 -2233.2315 -2233.2315 1.428064 3.3517065 0.4500524 0.48243313 -2233.2315 0 2300 -2233.2315 -2233.2315 -0.88119943 -0.36786155 -2.4061076 0.13037085 -2233.2315 0 2400 -2233.2315 -2233.2315 1.2017792 2.5475078 1.09362 -0.035790246 -2233.2315 0 2500 -2233.2315 -2233.2315 0.16207011 0.12410394 0.14944866 0.21265773 -2233.2315 0 2600 -2233.2315 -2233.2315 -0.2918694 -0.52533194 -0.37312305 0.022846784 -2233.2315 0 2700 -2233.2315 -2233.2315 -0.11000987 -0.30677793 0.20420743 -0.22745912 -2233.2315 0 2800 -2233.2315 -2233.2315 0.24420591 0.25927417 0.25881379 0.21452978 -2233.2315 0 2900 -2233.2315 -2233.2315 0.033184028 0.054990665 0.19434812 -0.14978671 -2233.2315 0 3000 -2233.2315 -2233.2315 -0.030895856 -0.028851307 -0.069184557 0.0053482983 -2233.2315 0 3100 -2233.2315 -2233.2315 0.10395319 0.06181937 0.14070596 0.10933423 -2233.2315 0 3200 -2233.2315 -2233.2315 0.097951574 0.086339327 0.065287298 0.1422281 -2233.2315 0 3300 -2233.2315 -2233.2315 0.031186152 0.070714313 -0.0008067886 0.023650931 -2233.2315 0 3400 -2233.2315 -2233.2315 0.0033501236 -0.0026074527 0.0056420408 0.0070157827 -2233.2315 0 3500 -2233.2315 -2233.2315 0.00089164315 -0.00020024324 0.0028071088 6.8063888e-05 -2233.2315 0 3600 -2233.2315 -2233.2315 5.6671632e-05 0.0064193651 0.0033347256 -0.0095840758 -2233.2315 0 3700 -2233.2315 -2233.2315 -0.00012060903 -2.6760023e-05 -0.00011455941 -0.00022050767 -2233.2315 0 3800 -2233.2315 -2233.2315 -5.4001598e-05 -9.0608676e-05 -3.3165756e-05 -3.8230361e-05 -2233.2315 0 3900 -2233.2315 -2233.2315 2.3476356e-06 2.2769513e-06 2.5347526e-06 2.2312027e-06 -2233.2315 0 4000 -2233.2315 -2233.2315 -7.0778992e-08 -1.5821033e-07 -2.367713e-06 2.3135863e-06 -2233.2315 0 4079 -2233.2315 -2233.2315 7.3227736e-08 1.5707364e-07 6.5436509e-08 -2.8269428e-09 -2233.2315 0 Loop time of 10.4462 on 1 procs for 4079 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 = -2191.06029359 -2233.23152334 -2233.23152334 Force two-norm initial, final = 651.222 7.69254e-10 Force max component initial, final = 622.462 5.18406e-10 Final line search alpha, max atom move = 1 5.18406e-10 Iterations, force evaluations = 4079 8150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7596 | 6.7596 | 6.7596 | 0.0 | 64.71 Neigh | 2.4041 | 2.4041 | 2.4041 | 0.0 | 23.01 Comm | 0.42954 | 0.42954 | 0.42954 | 0.0 | 4.11 Output | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8519 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7530 ave 7530 max 7530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 1942 Dangerous builds = 1297 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 4079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4079 -2190.8117 -2190.8117 59561.923 12423.223 -21373.787 187636.33 -2190.8117 0 4100 -2222.4354 -2222.4354 6207.8302 -13625.798 15596.634 16652.654 -2222.4354 0 4200 -2224.2146 -2224.2146 532.59207 518.97806 2855.2577 -1776.4596 -2224.2146 0 4300 -2224.3527 -2224.3527 -78.581723 382.71987 -328.63609 -289.82894 -2224.3527 0 4400 -2224.463 -2224.463 825.84308 354.26736 95.837269 2027.4246 -2224.463 0 4500 -2227.3745 -2227.3745 5068.3715 5116.8391 9447.8691 640.40634 -2227.3745 0 4600 -2231.1419 -2231.1419 358.54377 933.70345 -452.82962 594.75746 -2231.1419 0 4700 -2232.3397 -2232.3397 -604.60679 -1633.4156 -922.70763 742.30281 -2232.3397 0 4800 -2233.0871 -2233.0871 292.50468 138.81962 208.94433 529.75008 -2233.0871 0 4900 -2233.2892 -2233.2892 -499.77536 -423.8187 280.90331 -1356.4107 -2233.2892 0 5000 -2233.5073 -2233.5073 -370.37853 -352.5923 8.3663529 -766.90965 -2233.5073 0 5100 -2233.5898 -2233.5898 -36.767409 388.3134 -251.42486 -247.19077 -2233.5898 0 5200 -2233.6919 -2233.6919 -110.26843 -534.39026 115.76398 87.820981 -2233.6919 0 5300 -2233.7133 -2233.7133 191.93645 185.08122 -218.85116 609.57929 -2233.7133 0 5400 -2233.7198 -2233.7198 -6.8066098 -108.78106 -8.6183567 96.979589 -2233.7198 0 5500 -2233.7242 -2233.7242 -179.21332 -224.43804 -44.481067 -268.72085 -2233.7242 0 5600 -2233.7294 -2233.7294 -64.996042 -314.0103 -84.269169 203.29134 -2233.7294 0 5700 -2233.7322 -2233.7322 -7.953339 25.701864 -122.42048 72.858601 -2233.7322 0 5800 -2233.7347 -2233.7347 29.957706 63.182964 36.712175 -10.022022 -2233.7347 0 5900 -2233.7355 -2233.7355 9.3454301 17.457287 8.2606384 2.3183647 -2233.7355 0 6000 -2233.7358 -2233.7358 -88.002568 -158.41629 -122.87459 17.283176 -2233.7358 0 6100 -2233.736 -2233.736 1.2017956 1.0575201 0.98145834 1.5664084 -2233.736 0 6200 -2233.736 -2233.736 1.863937 6.9884159 1.7716518 -3.1682567 -2233.736 0 6300 -2233.736 -2233.736 -0.1513743 -3.0435104 -1.0304396 3.6198271 -2233.736 0 6400 -2233.736 -2233.736 -0.30638104 -1.5407694 0.90604203 -0.2844157 -2233.736 0 6500 -2233.736 -2233.736 -1.3781897 -3.2839713 -0.32408126 -0.52651651 -2233.736 0 6600 -2233.736 -2233.736 0.12142272 0.232178 0.14958474 -0.017494566 -2233.736 0 6700 -2233.736 -2233.736 -0.60453318 -0.58152907 -0.6479855 -0.58408496 -2233.736 0 6800 -2233.736 -2233.736 0.60901561 0.64802004 0.6770523 0.50197449 -2233.736 0 6900 -2233.736 -2233.736 0.23101362 0.5771891 -0.45864318 0.57449495 -2233.736 0 7000 -2233.736 -2233.736 -0.0058275174 -0.065350725 -0.038449021 0.086317194 -2233.736 0 7100 -2233.736 -2233.736 0.083221755 -0.20957248 0.2215533 0.23768445 -2233.736 0 7200 -2233.736 -2233.736 0.053922963 0.060413033 0.01456964 0.086786215 -2233.736 0 7300 -2233.736 -2233.736 0.014088911 0.015672073 0.016412791 0.010181869 -2233.736 0 7371 -2233.736 -2233.736 -0.0082538515 0.065171703 -0.055342412 -0.034590846 -2233.736 0 Loop time of 9.52045 on 1 procs for 3292 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 = -2190.81174649 -2233.73597687 -2233.73597687 Force two-norm initial, final = 650.802 0.000308723 Force max component initial, final = 617.89 0.000214105 Final line search alpha, max atom move = 1 0.000214105 Iterations, force evaluations = 3292 6581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6552 | 5.6552 | 5.6552 | 0.0 | 59.40 Neigh | 2.7275 | 2.7275 | 2.7275 | 0.0 | 28.65 Comm | 0.41205 | 0.41205 | 0.41205 | 0.0 | 4.33 Output | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7248 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 Neighbor list builds = 1934 Dangerous builds = 1307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7371 -2228.6045 -2228.6045 7917.7596 -9222.6673 12481.956 20493.99 -2228.6045 0 7400 -2229.6901 -2229.6901 1981.6828 2985.8687 4077.5857 -1118.406 -2229.6901 0 7500 -2229.7914 -2229.7914 -79.788152 -208.21202 -229.3956 198.24316 -2229.7914 0 7600 -2229.803 -2229.803 -8.7223259 2.1266311 31.184109 -59.477718 -2229.803 0 7700 -2229.8032 -2229.8032 -10.893246 -44.064185 18.101373 -6.7169249 -2229.8032 0 7800 -2229.8033 -2229.8033 0.68499073 6.3347867 -4.5537797 0.27396514 -2229.8033 0 7900 -2229.8033 -2229.8033 0.30181913 0.061980535 -0.00032721591 0.84380408 -2229.8033 0 8000 -2229.8033 -2229.8033 1.5634401 -0.48872904 2.2202802 2.9587693 -2229.8033 0 8100 -2229.8033 -2229.8033 -0.55058504 0.10994817 -1.2727585 -0.48894481 -2229.8033 0 8200 -2229.8033 -2229.8033 0.035846192 0.068300782 -0.21337934 0.25261713 -2229.8033 0 8300 -2229.8033 -2229.8033 -0.00076841947 -0.047128066 0.0094751445 0.035347664 -2229.8033 0 8400 -2229.8033 -2229.8033 0.0030069558 0.0053935046 -0.012574275 0.016201637 -2229.8033 0 8500 -2229.8033 -2229.8033 0.00055082125 0.00064768289 1.3472051e-05 0.00099130881 -2229.8033 0 8570 -2229.8033 -2229.8033 -1.1105856e-08 -3.4645056e-09 -4.7766485e-08 1.7913423e-08 -2229.8033 0 Loop time of 2.63957 on 1 procs for 1199 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 = -2228.60451488 -2229.80331265 -2229.80331265 Force two-norm initial, final = 85.8669 7.2231e-10 Force max component initial, final = 67.4788 1.62912e-10 Final line search alpha, max atom move = 1 1.62912e-10 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6903 | 1.6903 | 1.6903 | 0.0 | 64.04 Neigh | 0.61318 | 0.61318 | 0.61318 | 0.0 | 23.23 Comm | 0.10401 | 0.10401 | 0.10401 | 0.0 | 3.94 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.01 Modify | 0.0014789 | 0.0014789 | 0.0014789 | 0.0 | 0.06 Other | | 0.2303 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 513 Dangerous builds = 357 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8570 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8570 -2229.8017 -2229.8017 2.9056814 -2.0585157 3.1027159 7.672844 -2229.8017 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 8570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8570 -2229.8017 -2229.8017 2.9056814 -2.0585157 3.1027159 7.672844 -2229.8017 0 8600 -2229.8017 -2229.8017 -0.087065212 0.15496073 -0.16129177 -0.25486459 -2229.8017 0 8700 -2229.8017 -2229.8017 -0.0047935911 -0.0023543484 -0.0079290831 -0.0040973419 -2229.8017 0 8800 -2229.8017 -2229.8017 0.001935871 0.0021789728 0.0016535712 0.0019750691 -2229.8017 0 8900 -2229.8017 -2229.8017 3.8643431e-07 2.5352286e-08 8.5050987e-08 1.0488997e-06 -2229.8017 0 8984 -2229.8017 -2229.8017 -9.1163654e-07 -2.1093061e-06 7.7665884e-07 -1.4022623e-06 -2229.8017 0 Loop time of 0.783914 on 1 procs for 414 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.80171801 -2229.80171825 -2229.80171825 Force two-norm initial, final = 0.0286673 8.87804e-09 Force max component initial, final = 0.0252937 6.95339e-09 Final line search alpha, max atom move = 1 6.95339e-09 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63569 | 0.63569 | 0.63569 | 0.0 | 81.09 Neigh | 0.0074914 | 0.0074914 | 0.0074914 | 0.0 | 0.96 Comm | 0.023427 | 0.023427 | 0.023427 | 0.0 | 2.99 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.012752 | 0.012752 | 0.012752 | 0.0 | 1.63 Other | | 0.1045 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8984 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8984 -2229.8015 -2229.8015 0.81803287 -0.63693474 0.9522803 2.1387531 -2229.8015 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 8984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8984 -2229.8015 -2229.8015 0.81803287 -0.63693474 0.9522803 2.1387531 -2229.8015 0 9000 -2229.8015 -2229.8015 0.29426018 0.45126373 0.41974364 0.011773158 -2229.8015 0 9100 -2229.8015 -2229.8015 0.0078569002 0.0072716078 0.0065661613 0.0097329314 -2229.8015 0 9200 -2229.8015 -2229.8015 0.0018361294 0.0017656587 0.0018707142 0.0018720153 -2229.8015 0 9244 -2229.8015 -2229.8015 0.0047038638 0.0047444947 0.0036429786 0.0057241182 -2229.8015 0 Loop time of 0.455454 on 1 procs for 260 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 = -2229.80145244 -2229.80145246 -2229.80145246 Force two-norm initial, final = 0.00819829 2.74222e-05 Force max component initial, final = 0.00705046 1.88697e-05 Final line search alpha, max atom move = 1 1.88697e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38449 | 0.38449 | 0.38449 | 0.0 | 84.42 Neigh | 0.003552 | 0.003552 | 0.003552 | 0.0 | 0.78 Comm | 0.020322 | 0.020322 | 0.020322 | 0.0 | 4.46 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.07 Other | | 0.04669 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9244 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9244 -2229.8025 -2229.8025 -1.2648977 0.78899015 -1.194119 -3.3895643 -2229.8025 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 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 : 9244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9244 -2229.8025 -2229.8025 -1.2648977 0.78899015 -1.194119 -3.3895643 -2229.8025 0 9300 -2229.8025 -2229.8025 -0.21953645 -0.2058795 -0.20085367 -0.25187618 -2229.8025 0 9304 -2229.8025 -2229.8025 0.055362895 0.25168326 -0.11419965 0.02860507 -2229.8025 0 Loop time of 0.0953939 on 1 procs for 60 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 = -2229.80251541 -2229.80251544 -2229.80251544 Force two-norm initial, final = 0.0122942 0.000917443 Force max component initial, final = 0.0111738 0.000829681 Final line search alpha, max atom move = 1 0.000829681 Iterations, force evaluations = 60 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080442 | 0.080442 | 0.080442 | 0.0 | 84.33 Neigh | 0.001749 | 0.001749 | 0.001749 | 0.0 | 1.83 Comm | 0.0033319 | 0.0033319 | 0.0033319 | 0.0 | 3.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.08 Other | | 0.009772 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9304 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9304 -2229.8018 -2229.8018 0.9511661 -0.31812867 0.7534972 2.4181298 -2229.8018 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 9304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9304 -2229.8018 -2229.8018 0.9511661 -0.31812867 0.7534972 2.4181298 -2229.8018 0 9400 -2229.8018 -2229.8018 -0.007571518 -0.033584046 0.020728625 -0.0098591333 -2229.8018 0 9500 -2229.8018 -2229.8018 -0.003610834 -0.0032952162 -0.0015119628 -0.006025323 -2229.8018 0 9600 -2229.8018 -2229.8018 -0.00038682588 0.00015364387 -0.0014949749 0.00018085344 -2229.8018 0 9700 -2229.8018 -2229.8018 1.9302045e-07 2.5760256e-06 1.0568071e-06 -3.0537713e-06 -2229.8018 0 9748 -2229.8018 -2229.8018 -6.6658399e-08 -1.7454366e-07 1.4005999e-07 -1.6549153e-07 -2229.8018 0 Loop time of 1.14857 on 1 procs for 444 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.80181784 -2229.80181786 -2229.80181786 Force two-norm initial, final = 0.00854613 1.28384e-09 Force max component initial, final = 0.00797144 5.75388e-10 Final line search alpha, max atom move = 1 5.75388e-10 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94289 | 0.94289 | 0.94289 | 0.0 | 82.09 Neigh | 0.0050979 | 0.0050979 | 0.0050979 | 0.0 | 0.44 Comm | 0.041255 | 0.041255 | 0.041255 | 0.0 | 3.59 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.05 Other | | 0.1587 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9748 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9748 -2229.8015 -2229.8015 0.37387493 -0.21449688 0.33015228 1.0059694 -2229.8015 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 9748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9748 -2229.8015 -2229.8015 0.37387493 -0.21449688 0.33015228 1.0059694 -2229.8015 0 9800 -2229.8015 -2229.8015 0.013922331 0.018084338 0.0055423595 0.018140296 -2229.8015 0 9856 -2229.8015 -2229.8015 -0.0002187305 -0.00028008536 -0.00021808906 -0.00015801709 -2229.8015 0 Loop time of 0.176292 on 1 procs for 108 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 = -2229.80145246 -2229.80145246 -2229.80145246 Force two-norm initial, final = 0.00360034 2.92188e-06 Force max component initial, final = 0.00331621 9.2331e-07 Final line search alpha, max atom move = 1 9.2331e-07 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1502 | 0.1502 | 0.1502 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062885 | 0.0062885 | 0.0062885 | 0.0 | 3.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.02 Modify | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.09 Other | | 0.01961 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9856 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9856 -2229.8014 -2229.8014 -0.14826614 0.14051938 -0.20757821 -0.3777396 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 9856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9856 -2229.8014 -2229.8014 -0.14826614 0.14051938 -0.20757821 -0.3777396 -2229.8014 0 9900 -2229.8014 -2229.8014 -0.0080477026 -0.0058938532 -0.01206875 -0.0061805045 -2229.8014 0 10000 -2229.8014 -2229.8014 0.011660536 0.012777175 0.0093051524 0.012899283 -2229.8014 0 10100 -2229.8014 -2229.8014 -0.0017489026 -0.0014649586 -0.0019262962 -0.001855453 -2229.8014 0 10200 -2229.8014 -2229.8014 0.0016977368 0.0012400291 0.0017935648 0.0020596165 -2229.8014 0 10300 -2229.8014 -2229.8014 -6.9566457e-07 -3.4844343e-06 2.1635386e-06 -7.66098e-07 -2229.8014 0 10388 -2229.8014 -2229.8014 -3.4019637e-08 1.7063679e-08 -6.5568429e-08 -5.3554161e-08 -2229.8014 0 Loop time of 1.03014 on 1 procs for 532 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.80141926 -2229.80141926 -2229.80141926 Force two-norm initial, final = 0.00155406 4.78213e-10 Force max component initial, final = 0.00124523 2.16148e-10 Final line search alpha, max atom move = 1 2.16148e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89855 | 0.89855 | 0.89855 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027057 | 0.027057 | 0.027057 | 0.0 | 2.63 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.06 Other | | 0.1038 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10388 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10388 -2229.8017 -2229.8017 -0.6699277 0.49609103 -0.74484562 -1.7610285 -2229.8017 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 10388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10388 -2229.8017 -2229.8017 -0.6699277 0.49609103 -0.74484562 -1.7610285 -2229.8017 0 10400 -2229.8017 -2229.8017 0.01050317 0.31022032 -0.030252569 -0.24845824 -2229.8017 0 10500 -2229.8017 -2229.8017 -0.010751888 -0.024165771 -0.12233574 0.11424585 -2229.8017 0 10543 -2229.8017 -2229.8017 -0.021824669 -0.017603349 -0.034945612 -0.012925047 -2229.8017 0 Loop time of 0.227714 on 1 procs for 155 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 = -2229.80171824 -2229.80171825 -2229.80171825 Force two-norm initial, final = 0.00665544 0.000149937 Force max component initial, final = 0.00580528 0.000115199 Final line search alpha, max atom move = 1 0.000115199 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1942 | 0.1942 | 0.1942 | 0.0 | 85.28 Neigh | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 0.81 Comm | 0.0080023 | 0.0080023 | 0.0080023 | 0.0 | 3.51 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.08 Other | | 0.02346 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10543 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10543 -2229.8015 -2229.8015 0.37839117 -0.31007627 0.40468712 1.0405627 -2229.8015 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 10543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10543 -2229.8015 -2229.8015 0.37839117 -0.31007627 0.40468712 1.0405627 -2229.8015 0 10600 -2229.8015 -2229.8015 -0.01814348 -0.02915939 -0.018520497 -0.0067505552 -2229.8015 0 10700 -2229.8015 -2229.8015 0.0015766707 7.2597629e-05 0.00064829518 0.0040091193 -2229.8015 0 10800 -2229.8015 -2229.8015 -3.1920396e-05 0.00018434379 -0.00087850897 0.00059840399 -2229.8015 0 10805 -2229.8015 -2229.8015 -2.5701223e-05 0.00098673977 -0.00026660618 -0.00079723726 -2229.8015 0 Loop time of 0.435214 on 1 procs for 262 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 = -2229.80152723 -2229.80152723 -2229.80152723 Force two-norm initial, final = 0.00390379 4.29247e-06 Force max component initial, final = 0.00343025 3.25282e-06 Final line search alpha, max atom move = 1 3.25282e-06 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38142 | 0.38142 | 0.38142 | 0.0 | 87.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013393 | 0.013393 | 0.013393 | 0.0 | 3.08 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.07 Other | | 0.04005 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10805 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10805 -2229.8014 -2229.8014 0.26971741 -0.20265458 0.30498465 0.70682216 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 10805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10805 -2229.8014 -2229.8014 0.26971741 -0.20265458 0.30498465 0.70682216 -2229.8014 0 10822 -2229.8014 -2229.8014 -0.09991943 -0.17512156 -0.017555892 -0.10708084 -2229.8014 0 Loop time of 0.0379961 on 1 procs for 17 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 = -2229.80141926 -2229.80141926 -2229.80141926 Force two-norm initial, final = 0.00268508 0.000681206 Force max component initial, final = 0.00233006 0.000577293 Final line search alpha, max atom move = 1 0.000577293 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03488 | 0.03488 | 0.03488 | 0.0 | 91.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.06 Other | | 0.002298 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10822 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10822 -2229.8014 -2229.8014 0.039346261 -0.28993509 0.15331583 0.25465805 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 10822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10822 -2229.8014 -2229.8014 0.039346261 -0.28993509 0.15331583 0.25465805 -2229.8014 0 10862 -2229.8014 -2229.8014 -0.0051051167 -0.0091407393 0.012700423 -0.018875034 -2229.8014 0 Loop time of 0.115925 on 1 procs for 40 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.80139433 -2229.80139434 -2229.80139434 Force two-norm initial, final = 0.00140808 8.72324e-05 Force max component initial, final = 0.00095578 6.22221e-05 Final line search alpha, max atom move = 1 6.22221e-05 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078894 | 0.078894 | 0.078894 | 0.0 | 68.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020964 | 0.0020964 | 0.0020964 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.04 Other | | 0.03489 | | | 30.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10862 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10862 -2229.8015 -2229.8015 0.0036799855 -0.035128993 0.049193171 -0.0030242216 -2229.8015 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 10862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10862 -2229.8015 -2229.8015 0.0036799855 -0.035128993 0.049193171 -0.0030242216 -2229.8015 0 10900 -2229.8015 -2229.8015 5.9397169e-06 0.0012007922 -0.00054445218 -0.00063852084 -2229.8015 0 10951 -2229.8015 -2229.8015 -0.0026755197 -0.0016212414 -0.0028520302 -0.0035532876 -2229.8015 0 Loop time of 0.202563 on 1 procs for 89 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 = -2229.80145246 -2229.80145246 -2229.80145246 Force two-norm initial, final = 0.000220133 1.59596e-05 Force max component initial, final = 0.000162167 1.17135e-05 Final line search alpha, max atom move = 1 1.17135e-05 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17129 | 0.17129 | 0.17129 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047255 | 0.0047255 | 0.0047255 | 0.0 | 2.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.05 Other | | 0.02642 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10951 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10951 -2229.8014 -2229.8014 0.0092420363 0.00026989903 -0.0043011463 0.031757356 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 10951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10951 -2229.8014 -2229.8014 0.0092420363 0.00026989903 -0.0043011463 0.031757356 -2229.8014 0 11000 -2229.8014 -2229.8014 -9.6106829e-07 -6.1807846e-05 0.00024072123 -0.00018179659 -2229.8014 0 11100 -2229.8014 -2229.8014 8.3725292e-08 1.7501568e-07 3.6222019e-09 7.2537991e-08 -2229.8014 0 11160 -2229.8014 -2229.8014 1.4740991e-07 1.5513778e-07 1.5933727e-07 1.2775468e-07 -2229.8014 0 Loop time of 0.323625 on 1 procs for 209 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 = -2229.80141302 -2229.80141302 -2229.80141302 Force two-norm initial, final = 0.000107665 8.46909e-10 Force max component initial, final = 0.000104689 5.2526e-10 Final line search alpha, max atom move = 1 5.2526e-10 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27427 | 0.27427 | 0.27427 | 0.0 | 84.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012797 | 0.012797 | 0.012797 | 0.0 | 3.95 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.08 Other | | 0.03624 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11160 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11160 -2229.8014 -2229.8014 -0.020702342 0.024097179 -0.035043222 -0.051160983 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 11160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11160 -2229.8014 -2229.8014 -0.020702342 0.024097179 -0.035043222 -0.051160983 -2229.8014 0 11200 -2229.8014 -2229.8014 -0.002357782 -0.0019089078 -0.0028135798 -0.0023508583 -2229.8014 0 11237 -2229.8014 -2229.8014 2.4438997e-06 1.8905853e-05 -1.2928015e-05 1.3538607e-06 -2229.8014 0 Loop time of 0.116852 on 1 procs for 77 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 = -2229.80139434 -2229.80139434 -2229.80139434 Force two-norm initial, final = 0.000232461 1.61703e-07 Force max component initial, final = 0.000168654 6.23237e-08 Final line search alpha, max atom move = 1 6.23237e-08 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099599 | 0.099599 | 0.099599 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041986 | 0.0041986 | 0.0041986 | 0.0 | 3.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.07 Other | | 0.01295 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11237 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11237 -2229.8014 -2229.8014 -0.053319742 0.046321899 -0.068650428 -0.1376307 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 11237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11237 -2229.8014 -2229.8014 -0.053319742 0.046321899 -0.068650428 -0.1376307 -2229.8014 0 11300 -2229.8014 -2229.8014 0.0001345029 -6.2850162e-05 0.0021444412 -0.0016780823 -2229.8014 0 11400 -2229.8014 -2229.8014 1.3508127e-05 3.1241861e-05 1.2119015e-05 -2.8364939e-06 -2229.8014 0 11493 -2229.8014 -2229.8014 -9.7950089e-08 7.2219391e-07 1.1419094e-07 -1.1302351e-06 -2229.8014 0 Loop time of 0.389119 on 1 procs for 256 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 = -2229.80139642 -2229.80139642 -2229.80139642 Force two-norm initial, final = 0.000546711 4.45863e-09 Force max component initial, final = 0.000453704 3.72585e-09 Final line search alpha, max atom move = 1 3.72585e-09 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3316 | 0.3316 | 0.3316 | 0.0 | 85.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013894 | 0.013894 | 0.013894 | 0.0 | 3.57 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.08 Other | | 0.04327 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11493 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11493 -2229.8014 -2229.8014 0.030738609 -0.025926654 0.038518349 0.079624131 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 11493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11493 -2229.8014 -2229.8014 0.030738609 -0.025926654 0.038518349 0.079624131 -2229.8014 0 11500 -2229.8014 -2229.8014 -0.012369442 -0.029017183 0.0086622728 -0.016753414 -2229.8014 0 11600 -2229.8014 -2229.8014 -7.7654171e-07 -1.2800553e-05 9.9838598e-06 4.8706805e-07 -2229.8014 0 11647 -2229.8014 -2229.8014 4.9346684e-08 1.1490031e-07 3.6982316e-07 -3.3668342e-07 -2229.8014 0 Loop time of 0.467591 on 1 procs for 154 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 = -2229.80139278 -2229.80139278 -2229.80139278 Force two-norm initial, final = 0.000313074 1.78869e-09 Force max component initial, final = 0.000262483 1.21913e-09 Final line search alpha, max atom move = 1 1.21913e-09 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39299 | 0.39299 | 0.39299 | 0.0 | 84.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085435 | 0.0085435 | 0.0085435 | 0.0 | 1.83 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.04 Other | | 0.06581 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11647 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11647 -2229.8014 -2229.8014 0.02258382 -0.020375706 0.030120009 0.058007157 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 11647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11647 -2229.8014 -2229.8014 0.02258382 -0.020375706 0.030120009 0.058007157 -2229.8014 0 11650 -2229.8014 -2229.8014 -0.002414694 0.021064281 -0.070967404 0.042659041 -2229.8014 0 Loop time of 0.00592804 on 1 procs for 3 steps with 116 atoms 135.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.80139434 -2229.80139434 -2229.80139434 Force two-norm initial, final = 0.000233695 0.000286533 Force max component initial, final = 0.000191222 0.000233946 Final line search alpha, max atom move = 1 0.000233946 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0051289 | 0.0051289 | 0.0051289 | 0.0 | 86.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.12 Other | | 0.0005774 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11650 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11650 -2229.8014 -2229.8014 -0.012687216 0.030558254 -0.084977409 0.016357507 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 11650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11650 -2229.8014 -2229.8014 -0.012687216 0.030558254 -0.084977409 0.016357507 -2229.8014 0 11700 -2229.8014 -2229.8014 -0.00043998172 -0.0016343107 0.001616341 -0.0013019755 -2229.8014 0 11738 -2229.8014 -2229.8014 -7.4644276e-05 -0.00015288153 -6.36633e-06 -6.4684969e-05 -2229.8014 0 Loop time of 0.238365 on 1 procs for 88 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 = -2229.80139291 -2229.80139291 -2229.80139291 Force two-norm initial, final = 0.000303506 5.53834e-07 Force max component initial, final = 0.000280131 5.03979e-07 Final line search alpha, max atom move = 1 5.03979e-07 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21098 | 0.21098 | 0.21098 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043042 | 0.0043042 | 0.0043042 | 0.0 | 1.81 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.01 Modify | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.04 Other | | 0.02295 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11738 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11738 -2229.8014 -2229.8014 -0.012385867 0.010728949 -0.016115968 -0.031770582 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 11738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11738 -2229.8014 -2229.8014 -0.012385867 0.010728949 -0.016115968 -0.031770582 -2229.8014 0 11757 -2229.8014 -2229.8014 0.00070864339 4.6475589e-05 0.0012521973 0.00082725724 -2229.8014 0 Loop time of 0.0769229 on 1 procs for 19 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.80139278 -2229.80139278 -2229.80139278 Force two-norm initial, final = 0.000126796 5.42159e-06 Force max component initial, final = 0.000104733 4.12791e-06 Final line search alpha, max atom move = 1 4.12791e-06 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072081 | 0.072081 | 0.072081 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.03 Other | | 0.003606 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11757 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11757 -2229.8014 -2229.8014 -0.013641304 0.012316188 -0.016957041 -0.036283058 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 11757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11757 -2229.8014 -2229.8014 -0.013641304 0.012316188 -0.016957041 -0.036283058 -2229.8014 0 11800 -2229.8014 -2229.8014 5.9653808e-05 -0.00067745505 0.0009431675 -8.6751022e-05 -2229.8014 0 11843 -2229.8014 -2229.8014 -6.3315508e-06 0.00010847668 -0.00013854003 1.1068704e-05 -2229.8014 0 Loop time of 0.259554 on 1 procs for 86 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 = -2229.80139395 -2229.80139395 -2229.80139395 Force two-norm initial, final = 0.000142792 5.88009e-07 Force max component initial, final = 0.000119608 4.56701e-07 Final line search alpha, max atom move = 1 4.56701e-07 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24041 | 0.24041 | 0.24041 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047021 | 0.0047021 | 0.0047021 | 0.0 | 1.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.01 Modify | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.04 Other | | 0.0143 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11843 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11843 -2229.8014 -2229.8014 0.0074234937 -0.0061998729 0.0092285486 0.019241806 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 11843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11843 -2229.8014 -2229.8014 0.0074234937 -0.0061998729 0.0092285486 0.019241806 -2229.8014 0 11900 -2229.8014 -2229.8014 -4.3380371e-05 -3.4266946e-05 -3.4084722e-05 -6.1789444e-05 -2229.8014 0 11955 -2229.8014 -2229.8014 1.6908058e-07 7.0204383e-07 4.1778437e-07 -6.1258646e-07 -2229.8014 0 Loop time of 0.332117 on 1 procs for 112 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 = -2229.8013932 -2229.8013932 -2229.8013932 Force two-norm initial, final = 7.55336e-05 4.30601e-09 Force max component initial, final = 6.34312e-05 2.31431e-09 Final line search alpha, max atom move = 1 2.31431e-09 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30766 | 0.30766 | 0.30766 | 0.0 | 92.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060585 | 0.0060585 | 0.0060585 | 0.0 | 1.82 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.04 Other | | 0.01824 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11955 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11955 -2229.8014 -2229.8014 0.0069203127 -0.0059606757 0.0088425959 0.017879018 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 11955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11955 -2229.8014 -2229.8014 0.0069203127 -0.0059606757 0.0088425959 0.017879018 -2229.8014 0 11978 -2229.8014 -2229.8014 -0.00062205293 -0.00058442437 -0.0005975002 -0.00068423421 -2229.8014 0 Loop time of 0.0609961 on 1 procs for 23 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.80139278 -2229.80139278 -2229.80139278 Force two-norm initial, final = 7.08153e-05 3.66888e-06 Force max component initial, final = 5.89387e-05 2.2556e-06 Final line search alpha, max atom move = 1 2.2556e-06 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056653 | 0.056653 | 0.056653 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.04 Other | | 0.003208 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11978 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11978 -2229.8014 -2229.8014 0.0057884085 -0.0061988311 0.0077197674 0.015844289 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 11978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11978 -2229.8014 -2229.8014 0.0057884085 -0.0061988311 0.0077197674 0.015844289 -2229.8014 0 12000 -2229.8014 -2229.8014 -4.4328394e-06 0.00013259954 -0.00035221865 0.00020632059 -2229.8014 0 12100 -2229.8014 -2229.8014 -8.3087491e-08 3.4996779e-06 -2.0394667e-07 -3.5449937e-06 -2229.8014 0 12156 -2229.8014 -2229.8014 1.7305372e-07 2.4363712e-07 1.5585003e-08 2.5993903e-07 -2229.8014 0 Loop time of 0.261445 on 1 procs for 178 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 = -2229.80139268 -2229.80139268 -2229.80139268 Force two-norm initial, final = 6.37745e-05 1.17691e-09 Force max component initial, final = 5.22312e-05 8.56897e-10 Final line search alpha, max atom move = 1 8.56897e-10 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22603 | 0.22603 | 0.22603 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087419 | 0.0087419 | 0.0087419 | 0.0 | 3.34 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.08 Other | | 0.02642 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12156 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12156 -2229.8014 -2229.8014 0.0059009508 -0.005267192 0.0077923713 0.015177673 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 12156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12156 -2229.8014 -2229.8014 0.0059009508 -0.005267192 0.0077923713 0.015177673 -2229.8014 0 12200 -2229.8014 -2229.8014 -7.3172308e-05 -4.5861881e-05 -0.00025404919 8.0394145e-05 -2229.8014 0 12265 -2229.8014 -2229.8014 2.5722283e-07 -9.0517953e-09 2.2893841e-07 5.5178186e-07 -2229.8014 0 Loop time of 0.236973 on 1 procs for 109 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 = -2229.80139291 -2229.80139291 -2229.80139291 Force two-norm initial, final = 6.08995e-05 2.08961e-09 Force max component initial, final = 5.00337e-05 1.81897e-09 Final line search alpha, max atom move = 1 1.81897e-09 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21473 | 0.21473 | 0.21473 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055242 | 0.0055242 | 0.0055242 | 0.0 | 2.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.05 Other | | 0.01657 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12265 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12265 -2229.8014 -2229.8014 -0.0028864194 0.0025903361 -0.0038303329 -0.0074192614 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 12265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12265 -2229.8014 -2229.8014 -0.0028864194 0.0025903361 -0.0038303329 -0.0074192614 -2229.8014 0 12300 -2229.8014 -2229.8014 8.9335439e-06 1.9516976e-05 1.5252204e-05 -7.9685481e-06 -2229.8014 0 12387 -2229.8014 -2229.8014 1.9465185e-06 1.7132335e-06 2.3988659e-06 1.727456e-06 -2229.8014 0 Loop time of 0.375133 on 1 procs for 122 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 = -2229.80139276 -2229.80139276 -2229.80139276 Force two-norm initial, final = 2.98287e-05 1.12804e-08 Force max component initial, final = 2.44578e-05 7.90793e-09 Final line search alpha, max atom move = 1 7.90793e-09 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30833 | 0.30833 | 0.30833 | 0.0 | 82.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010736 | 0.010736 | 0.010736 | 0.0 | 2.86 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.04 Other | | 0.0559 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12387 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12387 -2229.8014 -2229.8014 -0.0030121508 0.0026788011 -0.0039593903 -0.0077558631 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 12387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12387 -2229.8014 -2229.8014 -0.0030121508 0.0026788011 -0.0039593903 -0.0077558631 -2229.8014 0 12400 -2229.8014 -2229.8014 0.00010596211 0.00032122992 -0.00015929978 0.00015595618 -2229.8014 0 12500 -2229.8014 -2229.8014 1.4452634e-08 -6.5451756e-08 -1.6724968e-07 2.7605934e-07 -2229.8014 0 12506 -2229.8014 -2229.8014 -8.1020231e-08 -1.0019851e-08 -2.2018043e-07 -1.2860412e-08 -2229.8014 0 Loop time of 0.356496 on 1 procs for 119 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.80139268 -2229.80139268 -2229.80139268 Force two-norm initial, final = 3.10622e-05 1.28582e-09 Force max component initial, final = 2.55674e-05 7.25831e-10 Final line search alpha, max atom move = 1 7.25831e-10 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27486 | 0.27486 | 0.27486 | 0.0 | 77.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02233 | 0.02233 | 0.02233 | 0.0 | 6.26 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.04 Other | | 0.05911 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12506 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12506 -2229.8014 -2229.8014 -0.0031415992 0.0027638203 -0.004093237 -0.0080953808 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 12506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12506 -2229.8014 -2229.8014 -0.0031415992 0.0027638203 -0.004093237 -0.0080953808 -2229.8014 0 12555 -2229.8014 -2229.8014 2.2249599e-06 -1.6011676e-06 5.9189003e-06 2.3571469e-06 -2229.8014 0 Loop time of 0.130528 on 1 procs for 49 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 = -2229.80139269 -2229.80139269 -2229.80139269 Force two-norm initial, final = 3.23079e-05 5.97883e-08 Force max component initial, final = 2.66867e-05 1.95118e-08 Final line search alpha, max atom move = 1 1.95118e-08 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093163 | 0.093163 | 0.093163 | 0.0 | 71.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023401 | 0.0023401 | 0.0023401 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.04 Other | | 0.03497 | | | 26.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12555 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12555 -2229.8014 -2229.8014 0.001588912 -0.0013943595 0.0020688313 0.0040922644 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 12555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12555 -2229.8014 -2229.8014 0.001588912 -0.0013943595 0.0020688313 0.0040922644 -2229.8014 0 12600 -2229.8014 -2229.8014 7.7774991e-07 2.8736685e-07 1.1286085e-06 9.172744e-07 -2229.8014 0 12700 -2229.8014 -2229.8014 2.4327737e-08 2.2632591e-08 1.7059009e-08 3.3291611e-08 -2229.8014 0 12755 -2229.8014 -2229.8014 -9.6536961e-09 -1.6089783e-08 5.7387431e-09 -1.8610048e-08 -2229.8014 0 Loop time of 0.323548 on 1 procs for 200 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 = -2229.80139268 -2229.80139268 -2229.80139268 Force two-norm initial, final = 1.63244e-05 9.62755e-11 Force max component initial, final = 1.34903e-05 6.13486e-11 Final line search alpha, max atom move = 1 6.13486e-11 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28355 | 0.28355 | 0.28355 | 0.0 | 87.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099461 | 0.0099461 | 0.0099461 | 0.0 | 3.07 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.07 Other | | 0.02977 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12755 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12755 -2229.8014 -2229.8014 0.0015548223 -0.0013710887 0.0020301115 0.0040054441 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 12755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12755 -2229.8014 -2229.8014 0.0015548223 -0.0013710887 0.0020301115 0.0040054441 -2229.8014 0 12772 -2229.8014 -2229.8014 -0.00021686021 -0.00035038222 -0.00025646887 -4.372954e-05 -2229.8014 0 Loop time of 0.0229261 on 1 procs for 17 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.80139268 -2229.80139268 -2229.80139268 Force two-norm initial, final = 1.59989e-05 1.45655e-06 Force max component initial, final = 1.32041e-05 1.15505e-06 Final line search alpha, max atom move = 1 1.15505e-06 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019917 | 0.019917 | 0.019917 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.002203 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12772 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12772 -2229.8014 -2229.8014 -0.0009902942 0.00033244311 -0.0012674207 -0.002035905 -2229.8014 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 12772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12772 -2229.8014 -2229.8014 -0.0009902942 0.00033244311 -0.0012674207 -0.002035905 -2229.8014 0 12800 -2229.8014 -2229.8014 -7.7404201e-06 -7.7263541e-06 -7.8928403e-06 -7.6020658e-06 -2229.8014 0 12816 -2229.8014 -2229.8014 -5.1380042e-05 -4.6126102e-05 -4.6404228e-05 -6.1609796e-05 -2229.8014 0 Loop time of 0.06406 on 1 procs for 44 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.80139268 -2229.80139268 -2229.80139268 Force two-norm initial, final = 8.23175e-06 2.96458e-07 Force max component initial, final = 6.71142e-06 2.03099e-07 Final line search alpha, max atom move = 1 2.03099e-07 Iterations, force evaluations = 44 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055 | 0.055 | 0.055 | 0.0 | 85.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022724 | 0.0022724 | 0.0022724 | 0.0 | 3.55 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.07 Other | | 0.006719 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:31 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.66607 5.66607 5.66607 Created orthogonal box = (0 0 0) to (6.9395 4.00652 189.736) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.25266 8.01304 9.81393 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 = 16.682 ghost atom cutoff = 16.682 binsize = 8.341, bins = 1 1 23 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) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2191.0603 -2191.0603 59866.888 -4725.0919 -4725.0919 189050.85 -2191.0603 0 100 -2224.7394 -2224.7394 727.97543 473.29182 1987.4378 -276.80332 -2224.7394 0 200 -2225.053 -2225.053 107.5984 258.35892 -133.84491 198.28119 -2225.053 0 300 -2225.1053 -2225.1053 49.920508 267.41605 177.92291 -295.57743 -2225.1053 0 400 -2225.1332 -2225.1332 13.396035 19.337864 6.9355868 13.914654 -2225.1332 0 500 -2225.1334 -2225.1334 -5.8134526 -2.8679687 -1.6814982 -12.890891 -2225.1334 0 600 -2225.1334 -2225.1334 -0.031313753 -2.2410944 2.8804158 -0.73326268 -2225.1334 0 700 -2226.1797 -2226.1797 -3178.6919 -3680.0046 1937.6121 -7793.6833 -2226.1797 0 800 -2231.0485 -2231.0485 -231.67952 -1477.0672 -57.460395 839.48901 -2231.0485 0 900 -2231.7227 -2231.7227 2881.6081 2972.9401 4610.3555 1061.5287 -2231.7227 0 1000 -2232.5243 -2232.5243 1470.6966 4032.164 1308.9597 -929.03381 -2232.5243 0 1100 -2232.7715 -2232.7715 256.30237 -31.643999 580.75514 219.79596 -2232.7715 0 1200 -2232.8594 -2232.8594 607.16304 55.037737 1235.0904 531.36094 -2232.8594 0 1300 -2232.9288 -2232.9288 802.54903 682.17636 -800.07208 2525.5428 -2232.9288 0 1400 -2233.2203 -2233.2203 -11.679977 -40.780351 8.0563658 -2.3159452 -2233.2203 0 1500 -2233.2248 -2233.2248 55.203968 251.28459 24.603773 -110.27646 -2233.2248 0 1600 -2233.2311 -2233.2311 83.113761 -27.873327 184.51209 92.702525 -2233.2311 0 1700 -2233.2314 -2233.2314 -12.817232 33.911514 -28.115475 -44.247734 -2233.2314 0 1800 -2233.2315 -2233.2315 -12.746714 -21.713212 -4.5073716 -12.019559 -2233.2315 0 1900 -2233.2315 -2233.2315 7.0902144 12.991678 6.8968379 1.3821273 -2233.2315 0 2000 -2233.2315 -2233.2315 -0.60346954 -0.66635026 2.1127523 -3.2568107 -2233.2315 0 2100 -2233.2315 -2233.2315 -8.2688297 -11.47054 -3.4117701 -9.9241791 -2233.2315 0 2200 -2233.2315 -2233.2315 1.428064 3.3517065 0.4500524 0.48243313 -2233.2315 0 2300 -2233.2315 -2233.2315 -0.88119943 -0.36786155 -2.4061076 0.13037085 -2233.2315 0 2400 -2233.2315 -2233.2315 1.2017792 2.5475078 1.09362 -0.035790246 -2233.2315 0 2500 -2233.2315 -2233.2315 0.16207011 0.12410394 0.14944866 0.21265773 -2233.2315 0 2600 -2233.2315 -2233.2315 -0.2918694 -0.52533194 -0.37312305 0.022846784 -2233.2315 0 2700 -2233.2315 -2233.2315 -0.11000987 -0.30677793 0.20420743 -0.22745912 -2233.2315 0 2800 -2233.2315 -2233.2315 0.24420591 0.25927417 0.25881379 0.21452978 -2233.2315 0 2900 -2233.2315 -2233.2315 0.033184028 0.054990665 0.19434812 -0.14978671 -2233.2315 0 3000 -2233.2315 -2233.2315 -0.030895856 -0.028851307 -0.069184557 0.0053482983 -2233.2315 0 3100 -2233.2315 -2233.2315 0.10395319 0.06181937 0.14070596 0.10933423 -2233.2315 0 3200 -2233.2315 -2233.2315 0.097951574 0.086339327 0.065287298 0.1422281 -2233.2315 0 3300 -2233.2315 -2233.2315 0.031186152 0.070714313 -0.0008067886 0.023650931 -2233.2315 0 3400 -2233.2315 -2233.2315 0.0033501236 -0.0026074527 0.0056420408 0.0070157827 -2233.2315 0 3500 -2233.2315 -2233.2315 0.00089164315 -0.00020024324 0.0028071088 6.8063888e-05 -2233.2315 0 3600 -2233.2315 -2233.2315 5.6671632e-05 0.0064193651 0.0033347256 -0.0095840758 -2233.2315 0 3700 -2233.2315 -2233.2315 -0.00012060903 -2.6760023e-05 -0.00011455941 -0.00022050767 -2233.2315 0 3800 -2233.2315 -2233.2315 -5.4001598e-05 -9.0608676e-05 -3.3165756e-05 -3.8230361e-05 -2233.2315 0 3900 -2233.2315 -2233.2315 2.3476356e-06 2.2769513e-06 2.5347526e-06 2.2312027e-06 -2233.2315 0 4000 -2233.2315 -2233.2315 -7.0778992e-08 -1.5821033e-07 -2.367713e-06 2.3135863e-06 -2233.2315 0 4079 -2233.2315 -2233.2315 7.3227736e-08 1.5707364e-07 6.5436509e-08 -2.8269428e-09 -2233.2315 0 Loop time of 10.3665 on 1 procs for 4079 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 = -2191.06029359 -2233.23152334 -2233.23152334 Force two-norm initial, final = 651.222 7.69254e-10 Force max component initial, final = 622.462 5.18406e-10 Final line search alpha, max atom move = 1 5.18406e-10 Iterations, force evaluations = 4079 8150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5773 | 6.5773 | 6.5773 | 0.0 | 63.45 Neigh | 2.5148 | 2.5148 | 2.5148 | 0.0 | 24.26 Comm | 0.42901 | 0.42901 | 0.42901 | 0.0 | 4.14 Output | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8444 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7530 ave 7530 max 7530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 1942 Dangerous builds = 1297 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 4079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4079 -2190.8117 -2190.8117 59561.923 12423.223 -21373.787 187636.33 -2190.8117 0 4100 -2222.4354 -2222.4354 6207.8302 -13625.798 15596.634 16652.654 -2222.4354 0 4200 -2224.2146 -2224.2146 532.59207 518.97806 2855.2577 -1776.4596 -2224.2146 0 4300 -2224.3527 -2224.3527 -78.581723 382.71987 -328.63609 -289.82894 -2224.3527 0 4400 -2224.463 -2224.463 825.84308 354.26736 95.837269 2027.4246 -2224.463 0 4500 -2227.3745 -2227.3745 5068.3715 5116.8391 9447.8691 640.40634 -2227.3745 0 4600 -2231.1419 -2231.1419 358.54377 933.70345 -452.82962 594.75746 -2231.1419 0 4700 -2232.3397 -2232.3397 -604.60679 -1633.4156 -922.70763 742.30281 -2232.3397 0 4800 -2233.0871 -2233.0871 292.50468 138.81962 208.94433 529.75008 -2233.0871 0 4900 -2233.2892 -2233.2892 -499.77536 -423.8187 280.90331 -1356.4107 -2233.2892 0 5000 -2233.5073 -2233.5073 -370.37853 -352.5923 8.3663529 -766.90965 -2233.5073 0 5100 -2233.5898 -2233.5898 -36.767409 388.3134 -251.42486 -247.19077 -2233.5898 0 5200 -2233.6919 -2233.6919 -110.26843 -534.39026 115.76398 87.820981 -2233.6919 0 5300 -2233.7133 -2233.7133 191.93645 185.08122 -218.85116 609.57929 -2233.7133 0 5400 -2233.7198 -2233.7198 -6.8066098 -108.78106 -8.6183567 96.979589 -2233.7198 0 5500 -2233.7242 -2233.7242 -179.21332 -224.43804 -44.481067 -268.72085 -2233.7242 0 5600 -2233.7294 -2233.7294 -64.996042 -314.0103 -84.269169 203.29134 -2233.7294 0 5700 -2233.7322 -2233.7322 -7.953339 25.701864 -122.42048 72.858601 -2233.7322 0 5800 -2233.7347 -2233.7347 29.957706 63.182964 36.712175 -10.022022 -2233.7347 0 5900 -2233.7355 -2233.7355 9.3454301 17.457287 8.2606384 2.3183647 -2233.7355 0 6000 -2233.7358 -2233.7358 -88.002568 -158.41629 -122.87459 17.283176 -2233.7358 0 6100 -2233.736 -2233.736 1.2017956 1.0575201 0.98145834 1.5664084 -2233.736 0 6200 -2233.736 -2233.736 1.863937 6.9884159 1.7716518 -3.1682567 -2233.736 0 6300 -2233.736 -2233.736 -0.1513743 -3.0435104 -1.0304396 3.6198271 -2233.736 0 6400 -2233.736 -2233.736 -0.30638104 -1.5407694 0.90604203 -0.2844157 -2233.736 0 6500 -2233.736 -2233.736 -1.3781897 -3.2839713 -0.32408126 -0.52651651 -2233.736 0 6600 -2233.736 -2233.736 0.12142272 0.232178 0.14958474 -0.017494566 -2233.736 0 6700 -2233.736 -2233.736 -0.60453318 -0.58152907 -0.6479855 -0.58408496 -2233.736 0 6800 -2233.736 -2233.736 0.60901561 0.64802004 0.6770523 0.50197449 -2233.736 0 6900 -2233.736 -2233.736 0.23101362 0.5771891 -0.45864318 0.57449495 -2233.736 0 7000 -2233.736 -2233.736 -0.0058275174 -0.065350725 -0.038449021 0.086317194 -2233.736 0 7100 -2233.736 -2233.736 0.083221755 -0.20957248 0.2215533 0.23768445 -2233.736 0 7200 -2233.736 -2233.736 0.053922963 0.060413033 0.01456964 0.086786215 -2233.736 0 7300 -2233.736 -2233.736 0.014088911 0.015672073 0.016412791 0.010181869 -2233.736 0 7371 -2233.736 -2233.736 -0.0082538515 0.065171703 -0.055342412 -0.034590846 -2233.736 0 Loop time of 9.02205 on 1 procs for 3292 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 = -2190.81174649 -2233.73597687 -2233.73597687 Force two-norm initial, final = 650.802 0.000308723 Force max component initial, final = 617.89 0.000214105 Final line search alpha, max atom move = 1 0.000214105 Iterations, force evaluations = 3292 6581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.364 | 5.364 | 5.364 | 0.0 | 59.45 Neigh | 2.4201 | 2.4201 | 2.4201 | 0.0 | 26.82 Comm | 0.38896 | 0.38896 | 0.38896 | 0.0 | 4.31 Output | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8482 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 Neighbor list builds = 1934 Dangerous builds = 1307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7371 -2233.7853 -2233.7853 93.949255 127.03973 127.07849 27.72955 -2233.7853 0 7400 -2233.7853 -2233.7853 -0.56425952 -0.82360418 -0.46120454 -0.40796982 -2233.7853 0 7500 -2233.7853 -2233.7853 0.056135272 0.13748938 0.09686308 -0.065946646 -2233.7853 0 7600 -2233.7853 -2233.7853 0.015500857 0.049608009 0.00063389953 -0.0037393364 -2233.7853 0 7649 -2233.7853 -2233.7853 0.012342483 -0.0093154745 0.0050795577 0.041263366 -2233.7853 0 Loop time of 0.659867 on 1 procs for 278 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 = -2233.785343 -2233.78534743 -2233.78534743 Force two-norm initial, final = 0.598676 0.000160279 Force max component initial, final = 0.418421 0.000135867 Final line search alpha, max atom move = 1 0.000135867 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53515 | 0.53515 | 0.53515 | 0.0 | 81.10 Neigh | 0.024679 | 0.024679 | 0.024679 | 0.0 | 3.74 Comm | 0.024693 | 0.024693 | 0.024693 | 0.0 | 3.74 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.05 Other | | 0.07491 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48625 ave 48625 max 48625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48625 Ave neighs/atom = 419.181 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7649 -2228.6295 -2228.6295 7848.1069 -9306.1824 12401.296 20449.207 -2228.6295 0 7700 -2229.7753 -2229.7753 -413.57821 -366.5936 174.09278 -1048.2338 -2229.7753 0 7800 -2229.8253 -2229.8253 -14.506879 14.52099 -51.435095 -6.6065314 -2229.8253 0 7900 -2229.827 -2229.827 -20.092878 37.094531 -73.641944 -23.731221 -2229.827 0 8000 -2229.8272 -2229.8272 -0.079729808 -0.13723319 0.017432439 -0.11938867 -2229.8272 0 8100 -2229.8272 -2229.8272 0.0045036159 0.0061601587 0.05696664 -0.049615951 -2229.8272 0 8117 -2229.8272 -2229.8272 0.004336552 -0.0091662388 0.0047582642 0.017417631 -2229.8272 0 Loop time of 1.56611 on 1 procs for 468 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 = -2228.62950495 -2229.82718472 -2229.82718472 Force two-norm initial, final = 85.723 6.73848e-05 Force max component initial, final = 67.3325 5.73352e-05 Final line search alpha, max atom move = 1 5.73352e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87368 | 0.87368 | 0.87368 | 0.0 | 55.79 Neigh | 0.5454 | 0.5454 | 0.5454 | 0.0 | 34.83 Comm | 0.062716 | 0.062716 | 0.062716 | 0.0 | 4.00 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.03 Other | | 0.08363 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 Neighbor list builds = 339 Dangerous builds = 250 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8117 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8117 -2229.8253 -2229.8253 3.0938781 -2.1202379 3.1904706 8.2114017 -2229.8253 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 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 : 8117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8117 -2229.8253 -2229.8253 3.0938781 -2.1202379 3.1904706 8.2114017 -2229.8253 0 8200 -2229.8253 -2229.8253 0.092607069 0.10168633 0.12663646 0.049498409 -2229.8253 0 8300 -2229.8253 -2229.8253 -0.0012715806 0.0013812158 0.00010886329 -0.0053048209 -2229.8253 0 8395 -2229.8253 -2229.8253 0.0037857248 0.0091382757 0.0039416572 -0.0017227584 -2229.8253 0 Loop time of 0.616009 on 1 procs for 278 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 = -2229.8252574 -2229.82525765 -2229.82525765 Force two-norm initial, final = 0.0304083 3.61434e-05 Force max component initial, final = 0.0270694 3.01249e-05 Final line search alpha, max atom move = 1 3.01249e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52705 | 0.52705 | 0.52705 | 0.0 | 85.56 Neigh | 0.011389 | 0.011389 | 0.011389 | 0.0 | 1.85 Comm | 0.016134 | 0.016134 | 0.016134 | 0.0 | 2.62 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.06 Other | | 0.06103 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8395 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8395 -2229.8247 -2229.8247 1.0063929 -0.68095328 1.0401828 2.6599493 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 8395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8395 -2229.8247 -2229.8247 1.0063929 -0.68095328 1.0401828 2.6599493 -2229.8247 0 8400 -2229.8247 -2229.8247 -1.7995874 -1.9594154 -0.14756586 -3.2917808 -2229.8247 0 8500 -2229.8247 -2229.8247 -0.021038573 -0.016057327 -0.0095926243 -0.037465768 -2229.8247 0 8552 -2229.8247 -2229.8247 -3.8608598e-05 0.00028618126 0.0030723535 -0.0034743606 -2229.8247 0 Loop time of 0.414536 on 1 procs for 157 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 = -2229.82465883 -2229.82465886 -2229.82465886 Force two-norm initial, final = 0.00986232 1.70116e-05 Force max component initial, final = 0.0087687 1.14535e-05 Final line search alpha, max atom move = 1 1.14535e-05 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37039 | 0.37039 | 0.37039 | 0.0 | 89.35 Neigh | 0.015625 | 0.015625 | 0.015625 | 0.0 | 3.77 Comm | 0.0075006 | 0.0075006 | 0.0075006 | 0.0 | 1.81 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.04 Other | | 0.02082 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8552 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8552 -2229.8254 -2229.8254 -1.0843239 0.73080166 -1.1097197 -2.8740538 -2229.8254 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 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 : 8552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8552 -2229.8254 -2229.8254 -1.0843239 0.73080166 -1.1097197 -2.8740538 -2229.8254 0 8600 -2229.8254 -2229.8254 -0.0027334644 -0.0066695619 -0.0054724189 0.0039415875 -2229.8254 0 8700 -2229.8254 -2229.8254 0.0039677907 0.012137895 -0.0030964402 0.0028619172 -2229.8254 0 8775 -2229.8254 -2229.8254 -0.0041813157 -0.011851679 0.0023954042 -0.0030876718 -2229.8254 0 Loop time of 0.681267 on 1 procs for 223 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 = -2229.82538847 -2229.8253885 -2229.8253885 Force two-norm initial, final = 0.0106122 4.2899e-05 Force max component initial, final = 0.00947451 3.90698e-05 Final line search alpha, max atom move = 1 3.90698e-05 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60204 | 0.60204 | 0.60204 | 0.0 | 88.37 Neigh | 0.0016932 | 0.0016932 | 0.0016932 | 0.0 | 0.25 Comm | 0.012255 | 0.012255 | 0.012255 | 0.0 | 1.80 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.04 Other | | 0.06494 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48503 ave 48503 max 48503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48503 Ave neighs/atom = 418.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8775 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8775 -2229.8249 -2229.8249 0.79886342 -0.55472205 0.82747467 2.1238376 -2229.8249 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 8775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8775 -2229.8249 -2229.8249 0.79886342 -0.55472205 0.82747467 2.1238376 -2229.8249 0 8800 -2229.8249 -2229.8249 0.035803848 0.10681412 0.36672997 -0.36613255 -2229.8249 0 8900 -2229.8249 -2229.8249 -0.0091692774 -0.014168665 -0.011227282 -0.0021118847 -2229.8249 0 8987 -2229.8249 -2229.8249 0.0027302776 0.0034955858 0.0010364065 0.0036588406 -2229.8249 0 Loop time of 0.552567 on 1 procs for 212 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.82485761 -2229.82485763 -2229.82485763 Force two-norm initial, final = 0.00786525 3.20754e-05 Force max component initial, final = 0.00700137 1.20616e-05 Final line search alpha, max atom move = 1 1.20616e-05 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44406 | 0.44406 | 0.44406 | 0.0 | 80.36 Neigh | 0.0042057 | 0.0042057 | 0.0042057 | 0.0 | 0.76 Comm | 0.01142 | 0.01142 | 0.01142 | 0.0 | 2.07 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.04 Other | | 0.0926 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8987 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8987 -2229.8247 -2229.8247 0.28403911 -0.18420254 0.28883003 0.74748985 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 8987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8987 -2229.8247 -2229.8247 0.28403911 -0.18420254 0.28883003 0.74748985 -2229.8247 0 9000 -2229.8247 -2229.8247 -0.018114508 -0.27245538 0.096105201 0.12200666 -2229.8247 0 9001 -2229.8247 -2229.8247 -0.045054021 -0.0396629 -0.011666758 -0.083832404 -2229.8247 0 Loop time of 0.019897 on 1 procs for 14 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 = -2229.82465886 -2229.82465886 -2229.82465886 Force two-norm initial, final = 0.00275386 0.000317273 Force max component initial, final = 0.00246415 0.000276359 Final line search alpha, max atom move = 1 0.000276359 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017129 | 0.017129 | 0.017129 | 0.0 | 86.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 3.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.14 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.002025 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9001 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9001 -2229.8248 -2229.8248 -0.28547852 0.12778797 -0.26113139 -0.72309215 -2229.8248 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 9001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9001 -2229.8248 -2229.8248 -0.28547852 0.12778797 -0.26113139 -0.72309215 -2229.8248 0 9093 -2229.8248 -2229.8248 -2.606971e-05 -8.274717e-06 -2.2390824e-05 -4.7543588e-05 -2229.8248 0 Loop time of 0.136456 on 1 procs for 92 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.82479221 -2229.82479221 -2229.82479221 Force two-norm initial, final = 0.00261561 7.60046e-07 Force max component initial, final = 0.00238372 1.56731e-07 Final line search alpha, max atom move = 1 1.56731e-07 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11626 | 0.11626 | 0.11626 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049977 | 0.0049977 | 0.0049977 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.07 Other | | 0.01509 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9093 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9093 -2229.8247 -2229.8247 0.18540487 -0.12812925 0.19186996 0.4924739 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 9093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9093 -2229.8247 -2229.8247 0.18540487 -0.12812925 0.19186996 0.4924739 -2229.8247 0 9100 -2229.8247 -2229.8247 -0.029143992 -0.046761483 -0.032872909 -0.0077975831 -2229.8247 0 9200 -2229.8247 -2229.8247 -0.00048751762 -0.0018234111 -0.0035051623 0.0038660206 -2229.8247 0 9261 -2229.8247 -2229.8247 7.410177e-05 -4.9677095e-05 -0.00011684872 0.00038883113 -2229.8247 0 Loop time of 0.235704 on 1 procs for 168 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 = -2229.82468402 -2229.82468402 -2229.82468402 Force two-norm initial, final = 0.00182763 2.38585e-06 Force max component initial, final = 0.00162347 1.28181e-06 Final line search alpha, max atom move = 1 1.28181e-06 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20134 | 0.20134 | 0.20134 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084796 | 0.0084796 | 0.0084796 | 0.0 | 3.60 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.07 Other | | 0.02566 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9261 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9261 -2229.8247 -2229.8247 0.055071226 -0.039382368 0.057459613 0.14713643 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 9261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9261 -2229.8247 -2229.8247 0.055071226 -0.039382368 0.057459613 0.14713643 -2229.8247 0 9300 -2229.8247 -2229.8247 0.00068878856 -0.0073432158 0.0052620803 0.0041475012 -2229.8247 0 9400 -2229.8247 -2229.8247 1.1099261e-05 2.2675153e-05 1.6115587e-05 -5.4929567e-06 -2229.8247 0 9442 -2229.8247 -2229.8247 4.53407e-07 3.1934819e-07 4.4743244e-07 5.9344039e-07 -2229.8247 0 Loop time of 0.299662 on 1 procs for 181 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 = -2229.82465886 -2229.82465886 -2229.82465886 Force two-norm initial, final = 0.000550147 2.82042e-09 Force max component initial, final = 0.000485045 1.95632e-09 Final line search alpha, max atom move = 1 1.95632e-09 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25329 | 0.25329 | 0.25329 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010586 | 0.010586 | 0.010586 | 0.0 | 3.53 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.08 Other | | 0.03551 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9442 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9442 -2229.8247 -2229.8247 -0.075436136 0.04945451 -0.076737347 -0.19902557 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 9442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9442 -2229.8247 -2229.8247 -0.075436136 0.04945451 -0.076737347 -0.19902557 -2229.8247 0 9500 -2229.8247 -2229.8247 -0.0010263669 -0.00055694222 -0.0011956593 -0.0013264992 -2229.8247 0 9600 -2229.8247 -2229.8247 -0.00012523845 -0.00014435811 -0.00013198727 -9.9369972e-05 -2229.8247 0 9699 -2229.8247 -2229.8247 7.8064028e-07 5.858999e-07 -1.0693183e-06 2.8253393e-06 -2229.8247 0 Loop time of 0.516928 on 1 procs for 257 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2229.82471673 -2229.82471673 -2229.82471673 Force two-norm initial, final = 0.000732634 3.11702e-08 Force max component initial, final = 0.000656101 9.31392e-09 Final line search alpha, max atom move = 1 9.31392e-09 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45418 | 0.45418 | 0.45418 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014371 | 0.014371 | 0.014371 | 0.0 | 2.78 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.06 Other | | 0.048 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9699 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9699 -2229.8247 -2229.8247 0.054023463 -0.035825029 0.055157333 0.14273808 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 9699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9699 -2229.8247 -2229.8247 0.054023463 -0.035825029 0.055157333 0.14273808 -2229.8247 0 9700 -2229.8247 -2229.8247 -0.027306237 -0.051040181 -0.019798105 -0.011080423 -2229.8247 0 9760 -2229.8247 -2229.8247 9.7058154e-07 -1.3056917e-05 -9.4500793e-06 2.5418741e-05 -2229.8247 0 Loop time of 0.176955 on 1 procs for 61 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 = -2229.82467742 -2229.82467742 -2229.82467742 Force two-norm initial, final = 0.00052615 2.1485e-07 Force max component initial, final = 0.000470545 8.37945e-08 Final line search alpha, max atom move = 1 8.37945e-08 Iterations, force evaluations = 61 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15576 | 0.15576 | 0.15576 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074773 | 0.0074773 | 0.0074773 | 0.0 | 4.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.06 Other | | 0.01358 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9760 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9760 -2229.8247 -2229.8247 0.021415164 -0.013641864 0.021570269 0.056317088 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 9760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9760 -2229.8247 -2229.8247 0.021415164 -0.013641864 0.021570269 0.056317088 -2229.8247 0 9800 -2229.8247 -2229.8247 -0.00028317413 -0.00034948963 -0.00038199204 -0.00011804071 -2229.8247 0 9816 -2229.8247 -2229.8247 0.00012087753 -0.00075646853 0.00038625523 0.00073284588 -2229.8247 0 Loop time of 0.122835 on 1 procs for 56 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 = -2229.82465886 -2229.82465886 -2229.82465886 Force two-norm initial, final = 0.000206766 3.71075e-06 Force max component initial, final = 0.000185653 2.49375e-06 Final line search alpha, max atom move = 1 2.49375e-06 Iterations, force evaluations = 56 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092973 | 0.092973 | 0.092973 | 0.0 | 75.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003274 | 0.003274 | 0.003274 | 0.0 | 2.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.06 Other | | 0.02649 | | | 21.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9816 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9816 -2229.8247 -2229.8247 -0.0110734 0.0078114357 -0.011612594 -0.029419043 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 9816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9816 -2229.8247 -2229.8247 -0.0110734 0.0078114357 -0.011612594 -0.029419043 -2229.8247 0 9900 -2229.8247 -2229.8247 -6.8788556e-06 3.5154026e-05 1.5923656e-06 -5.7382958e-05 -2229.8247 0 10000 -2229.8247 -2229.8247 3.13535e-07 -5.206082e-08 5.4320963e-07 4.4945618e-07 -2229.8247 0 10059 -2229.8247 -2229.8247 -1.9895745e-08 -2.487235e-08 -3.6207088e-08 1.3922041e-09 -2229.8247 0 Loop time of 0.435017 on 1 procs for 243 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 = -2229.82466106 -2229.82466106 -2229.82466106 Force two-norm initial, final = 0.000112248 1.64523e-10 Force max component initial, final = 9.69818e-05 1.19359e-10 Final line search alpha, max atom move = 1 1.19359e-10 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37511 | 0.37511 | 0.37511 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013651 | 0.013651 | 0.013651 | 0.0 | 3.14 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.07 Other | | 0.04591 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10059 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10059 -2229.8247 -2229.8247 0.0096731858 -0.007058575 0.010196718 0.025881414 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 10059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10059 -2229.8247 -2229.8247 0.0096731858 -0.007058575 0.010196718 0.025881414 -2229.8247 0 10100 -2229.8247 -2229.8247 0.00056405539 0.00050997596 0.00047372968 0.00070846053 -2229.8247 0 10200 -2229.8247 -2229.8247 -5.6182473e-07 2.4762333e-06 -5.4398807e-06 1.2781732e-06 -2229.8247 0 10300 -2229.8247 -2229.8247 -3.0606242e-08 -1.0601725e-08 -3.2895936e-08 -4.8321066e-08 -2229.8247 0 10319 -2229.8247 -2229.8247 -1.2643146e-08 -1.2537801e-07 2.9953524e-09 8.4453222e-08 -2229.8247 0 Loop time of 0.775067 on 1 procs for 260 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 = -2229.82465737 -2229.82465737 -2229.82465737 Force two-norm initial, final = 9.73837e-05 5.09027e-10 Force max component initial, final = 8.53198e-05 4.13317e-10 Final line search alpha, max atom move = 1 4.13317e-10 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68632 | 0.68632 | 0.68632 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013951 | 0.013951 | 0.013951 | 0.0 | 1.80 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.04 Other | | 0.07442 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10319 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10319 -2229.8247 -2229.8247 0.0015210747 -0.0015094941 0.0018021121 0.004270606 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 10319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10319 -2229.8247 -2229.8247 0.0015210747 -0.0015094941 0.0018021121 0.004270606 -2229.8247 0 10400 -2229.8247 -2229.8247 -2.4122743e-06 3.6190115e-05 5.204693e-05 -9.5473869e-05 -2229.8247 0 10500 -2229.8247 -2229.8247 1.3288387e-08 4.8465193e-08 -6.2074711e-10 -7.9792858e-09 -2229.8247 0 10547 -2229.8247 -2229.8247 -7.3190809e-09 -1.4037872e-08 -1.0347799e-08 2.4284284e-09 -2229.8247 0 Loop time of 0.354821 on 1 procs for 228 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 = -2229.82465886 -2229.82465886 -2229.82465886 Force two-norm initial, final = 1.91866e-05 8.60471e-11 Force max component initial, final = 1.40783e-05 4.62768e-11 Final line search alpha, max atom move = 1 4.62768e-11 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30253 | 0.30253 | 0.30253 | 0.0 | 85.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012819 | 0.012819 | 0.012819 | 0.0 | 3.61 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.08 Other | | 0.03914 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10547 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10547 -2229.8247 -2229.8247 0.00025846416 6.1022615e-05 0.00014826522 0.00056610466 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 10547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10547 -2229.8247 -2229.8247 0.00025846416 6.1022615e-05 0.00014826522 0.00056610466 -2229.8247 0 10600 -2229.8247 -2229.8247 -1.4150445e-06 7.7482596e-05 -8.3848903e-05 2.1211741e-06 -2229.8247 0 10659 -2229.8247 -2229.8247 -1.3526835e-07 -1.4106488e-07 -1.6127833e-07 -1.0346184e-07 -2229.8247 0 Loop time of 0.155631 on 1 procs for 112 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 = -2229.82465747 -2229.82465747 -2229.82465747 Force two-norm initial, final = 4.69314e-06 1.04662e-09 Force max component initial, final = 1.8662e-06 5.31665e-10 Final line search alpha, max atom move = 1 5.31665e-10 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13351 | 0.13351 | 0.13351 | 0.0 | 85.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054891 | 0.0054891 | 0.0054891 | 0.0 | 3.53 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.08 Other | | 0.01646 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10659 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10659 -2229.8247 -2229.8247 -0.001779693 0.0014481898 -0.0019505452 -0.0048367235 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 10659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10659 -2229.8247 -2229.8247 -0.001779693 0.0014481898 -0.0019505452 -0.0048367235 -2229.8247 0 10700 -2229.8247 -2229.8247 0.00037076906 0.00047284028 0.00025536904 0.00038409788 -2229.8247 0 10761 -2229.8247 -2229.8247 -2.8929802e-07 -2.6806432e-07 -4.7394448e-07 -1.2588527e-07 -2229.8247 0 Loop time of 0.159972 on 1 procs for 102 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 = -2229.82465737 -2229.82465737 -2229.82465737 Force two-norm initial, final = 1.90245e-05 2.1379e-09 Force max component initial, final = 1.59446e-05 1.56239e-09 Final line search alpha, max atom move = 1 1.56239e-09 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13609 | 0.13609 | 0.13609 | 0.0 | 85.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057695 | 0.0057695 | 0.0057695 | 0.0 | 3.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.07 Other | | 0.01796 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10761 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10761 -2229.8247 -2229.8247 -0.0038178749 0.0028353565 -0.0040495172 -0.010239464 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 10761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10761 -2229.8247 -2229.8247 -0.0038178749 0.0028353565 -0.0040495172 -0.010239464 -2229.8247 0 10800 -2229.8247 -2229.8247 2.310425e-05 0.00012168219 6.4147687e-05 -0.00011651713 -2229.8247 0 10900 -2229.8247 -2229.8247 -1.8515152e-06 -1.4723966e-06 -1.7902421e-06 -2.291907e-06 -2229.8247 0 11000 -2229.8247 -2229.8247 1.6081181e-08 2.2171989e-08 2.853833e-08 -2.4667759e-09 -2229.8247 0 11100 -2229.8247 -2229.8247 1.4182651e-08 -1.476213e-08 1.674724e-08 4.0562844e-08 -2229.8247 0 11197 -2229.8247 -2229.8247 9.4290246e-09 1.1611287e-08 1.7347746e-08 -6.7195961e-10 -2229.8247 0 Loop time of 0.660528 on 1 procs for 436 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 = -2229.82465857 -2229.82465857 -2229.82465857 Force two-norm initial, final = 3.87479e-05 9.36043e-11 Force max component initial, final = 3.37551e-05 5.7188e-11 Final line search alpha, max atom move = 1 5.7188e-11 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56081 | 0.56081 | 0.56081 | 0.0 | 84.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024866 | 0.024866 | 0.024866 | 0.0 | 3.76 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.08 Other | | 0.07423 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11197 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11197 -2229.8247 -2229.8247 0.0021635566 -0.001591213 0.0022868725 0.0057950103 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 11197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11197 -2229.8247 -2229.8247 0.0021635566 -0.001591213 0.0022868725 0.0057950103 -2229.8247 0 11200 -2229.8247 -2229.8247 -0.00027029472 0.0029160928 -0.0069003943 0.0031734173 -2229.8247 0 11300 -2229.8247 -2229.8247 -3.4138909e-07 -1.6648927e-07 -2.724671e-07 -5.8521091e-07 -2229.8247 0 11346 -2229.8247 -2229.8247 7.4191604e-10 -1.2947388e-08 -1.7287021e-08 3.2460156e-08 -2229.8247 0 Loop time of 0.247013 on 1 procs for 149 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 = -2229.82465781 -2229.82465781 -2229.82465781 Force two-norm initial, final = 2.18583e-05 2.67765e-10 Force max component initial, final = 1.91036e-05 1.07007e-10 Final line search alpha, max atom move = 1 1.07007e-10 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20875 | 0.20875 | 0.20875 | 0.0 | 84.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090394 | 0.0090394 | 0.0090394 | 0.0 | 3.66 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.08 Other | | 0.02895 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11346 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11346 -2229.8247 -2229.8247 0.0016540408 -0.001244414 0.0017621727 0.0044443638 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 11346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11346 -2229.8247 -2229.8247 0.0016540408 -0.001244414 0.0017621727 0.0044443638 -2229.8247 0 11400 -2229.8247 -2229.8247 3.2209829e-06 -5.525461e-06 -3.0809581e-05 4.5997991e-05 -2229.8247 0 11500 -2229.8247 -2229.8247 1.0008296e-08 1.3043899e-08 2.1947856e-08 -4.966866e-09 -2229.8247 0 11557 -2229.8247 -2229.8247 -5.9372182e-09 2.242771e-09 -1.1076498e-08 -8.9779279e-09 -2229.8247 0 Loop time of 0.333568 on 1 procs for 211 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 = -2229.82465737 -2229.82465737 -2229.82465737 Force two-norm initial, final = 1.68934e-05 1.22189e-10 Force max component initial, final = 1.46511e-05 3.65144e-11 Final line search alpha, max atom move = 1 3.65144e-11 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27479 | 0.27479 | 0.27479 | 0.0 | 82.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011729 | 0.011729 | 0.011729 | 0.0 | 3.52 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.01 Modify | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.07 Other | | 0.04675 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11557 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11557 -2229.8247 -2229.8247 0.0011445269 -0.00089757511 0.0012375137 0.003093642 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11557 -2229.8247 -2229.8247 0.0011445269 -0.00089757511 0.0012375137 0.003093642 -2229.8247 0 11600 -2229.8247 -2229.8247 -3.0184357e-06 -2.9695332e-05 -5.4968239e-05 7.5608263e-05 -2229.8247 0 11690 -2229.8247 -2229.8247 -4.6915172e-08 -1.2712332e-07 -2.2959525e-08 9.3373264e-09 -2229.8247 0 Loop time of 0.199196 on 1 procs for 133 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 = -2229.82465726 -2229.82465726 -2229.82465726 Force two-norm initial, final = 1.19563e-05 5.58573e-10 Force max component initial, final = 1.01984e-05 4.1907e-10 Final line search alpha, max atom move = 1 4.1907e-10 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16296 | 0.16296 | 0.16296 | 0.0 | 81.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071435 | 0.0071435 | 0.0071435 | 0.0 | 3.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01 Modify | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.08 Other | | 0.02889 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11690 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11690 -2229.8247 -2229.8247 0.00063497853 -0.00055088086 0.00071283701 0.0017429794 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 11690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11690 -2229.8247 -2229.8247 0.00063497853 -0.00055088086 0.00071283701 0.0017429794 -2229.8247 0 11700 -2229.8247 -2229.8247 3.057908e-05 3.1372924e-05 3.1574632e-05 2.8789683e-05 -2229.8247 0 11786 -2229.8247 -2229.8247 -7.8323882e-09 4.4241383e-10 -1.6210915e-08 -7.7286633e-09 -2229.8247 0 Loop time of 0.136652 on 1 procs for 96 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 = -2229.82465747 -2229.82465747 -2229.82465747 Force two-norm initial, final = 7.10621e-06 6.03624e-10 Force max component initial, final = 5.74585e-06 1.5841e-10 Final line search alpha, max atom move = 1 1.5841e-10 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11718 | 0.11718 | 0.11718 | 0.0 | 85.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048463 | 0.0048463 | 0.0048463 | 0.0 | 3.55 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.02 Modify | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.08 Other | | 0.01449 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11786 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11786 -2229.8247 -2229.8247 -0.000253832 0.00023202432 -0.0002908629 -0.00070265741 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 11786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11786 -2229.8247 -2229.8247 -0.000253832 0.00023202432 -0.0002908629 -0.00070265741 -2229.8247 0 11800 -2229.8247 -2229.8247 -1.2892757e-05 -1.2768095e-05 -1.30451e-05 -1.2865076e-05 -2229.8247 0 11900 -2229.8247 -2229.8247 1.8051601e-08 1.3295621e-07 -5.4628312e-08 -2.4173092e-08 -2229.8247 0 12000 -2229.8247 -2229.8247 3.9768208e-08 -1.1470491e-07 2.9827998e-07 -6.4270449e-08 -2229.8247 0 12007 -2229.8247 -2229.8247 -2.1487979e-07 -6.4636309e-07 -2.8427527e-07 2.8599899e-07 -2229.8247 0 Loop time of 0.397465 on 1 procs for 221 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 = -2229.82465732 -2229.82465732 -2229.82465732 Force two-norm initial, final = 2.96618e-06 2.57569e-09 Force max component initial, final = 2.31636e-06 2.13078e-09 Final line search alpha, max atom move = 1 2.13078e-09 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34358 | 0.34358 | 0.34358 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012905 | 0.012905 | 0.012905 | 0.0 | 3.25 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.07 Other | | 0.04061 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12007 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12007 -2229.8247 -2229.8247 -0.00038141592 0.0003180833 -0.00042229724 -0.0010400338 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 12007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12007 -2229.8247 -2229.8247 -0.00038141592 0.0003180833 -0.00042229724 -0.0010400338 -2229.8247 0 12100 -2229.8247 -2229.8247 1.1405645e-07 -3.2002981e-07 5.8214559e-07 8.0053562e-08 -2229.8247 0 12103 -2229.8247 -2229.8247 -7.6629427e-08 -2.3271969e-07 3.9751243e-09 -1.1437173e-09 -2229.8247 0 Loop time of 0.195318 on 1 procs for 96 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 = -2229.82465726 -2229.82465726 -2229.82465726 Force two-norm initial, final = 4.15012e-06 1.89556e-09 Force max component initial, final = 3.42854e-06 7.67176e-10 Final line search alpha, max atom move = 1 7.67176e-10 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17231 | 0.17231 | 0.17231 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073299 | 0.0073299 | 0.0073299 | 0.0 | 3.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.06 Other | | 0.01554 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12103 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12103 -2229.8247 -2229.8247 -0.0005086544 0.00040520301 -0.00055317514 -0.0013779911 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 12103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12103 -2229.8247 -2229.8247 -0.0005086544 0.00040520301 -0.00055317514 -0.0013779911 -2229.8247 0 12145 -2229.8247 -2229.8247 -2.7232189e-06 -2.5235374e-06 -3.0176628e-06 -2.6284566e-06 -2229.8247 0 Loop time of 0.0664351 on 1 procs for 42 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 = -2229.82465727 -2229.82465727 -2229.82465727 Force two-norm initial, final = 5.36541e-06 2.90137e-08 Force max component initial, final = 4.54264e-06 9.94792e-09 Final line search alpha, max atom move = 1 9.94792e-09 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056434 | 0.056434 | 0.056434 | 0.0 | 84.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023973 | 0.0023973 | 0.0023973 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.06 Other | | 0.007562 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12145 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12145 -2229.8247 -2229.8247 0.00026748788 -0.00021607974 0.00028996787 0.00072857552 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 12145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12145 -2229.8247 -2229.8247 0.00026748788 -0.00021607974 0.00028996787 0.00072857552 -2229.8247 0 12200 -2229.8247 -2229.8247 -7.9167847e-07 -6.83514e-07 -9.6553374e-07 -7.2598768e-07 -2229.8247 0 12300 -2229.8247 -2229.8247 1.7425749e-07 4.9193296e-07 8.0752496e-08 -4.9912986e-08 -2229.8247 0 12400 -2229.8247 -2229.8247 -6.690699e-09 3.5289661e-09 -6.59893e-08 4.2388237e-08 -2229.8247 0 12402 -2229.8247 -2229.8247 -2.2070386e-09 1.7127532e-08 7.5658923e-08 -9.940757e-08 -2229.8247 0 Loop time of 0.40108 on 1 procs for 257 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 = -2229.82465725 -2229.82465725 -2229.82465725 Force two-norm initial, final = 2.82728e-06 4.73313e-10 Force max component initial, final = 2.4018e-06 3.27704e-10 Final line search alpha, max atom move = 1 3.27704e-10 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34372 | 0.34372 | 0.34372 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013952 | 0.013952 | 0.013952 | 0.0 | 3.48 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.08 Other | | 0.04304 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12402 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12402 -2229.8247 -2229.8247 0.00023836473 -0.00019186252 0.00026026944 0.00064668726 -2229.8247 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 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 : 12402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12402 -2229.8247 -2229.8247 0.00023836473 -0.00019186252 0.00026026944 0.00064668726 -2229.8247 0 12500 -2229.8247 -2229.8247 1.6062978e-06 1.5105846e-06 1.7243653e-06 1.5839433e-06 -2229.8247 0 12570 -2229.8247 -2229.8247 -1.2595312e-09 1.452062e-08 8.4280579e-09 -2.6727272e-08 -2229.8247 0 Loop time of 0.294805 on 1 procs for 168 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 = -2229.82465726 -2229.82465726 -2229.82465726 Force two-norm initial, final = 2.52995e-06 1.4936e-10 Force max component initial, final = 2.13185e-06 8.81082e-11 Final line search alpha, max atom move = 1 8.81082e-11 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24189 | 0.24189 | 0.24189 | 0.0 | 82.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013945 | 0.013945 | 0.013945 | 0.0 | 4.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.07 Other | | 0.03872 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:30 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 ***********************************************************